diff --git a/projects/phytoplasma-effectors/README.md b/projects/phytoplasma-effectors/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..1f7dec837ae5f3046451ee630ffd40b147cad075
--- /dev/null
+++ b/projects/phytoplasma-effectors/README.md
@@ -0,0 +1,18 @@
+# Modelling of phytoplasma effectors
+
+[Link to project in ModelArchive](https://modelarchive.org/doi/10.5452/ma-saps) (incl. background on project itself)
+
+Setup:
+- Using AlphaFold v2.2 for monomer predictions with fairly default settings
+- Conversion based only on PDB files without extra data
+- CSV file with links to accession codes in UniProt
+
+Special features here:
+- Generic code added to find best sequence match in UniProt history and report mismatches
+- Sequences with remaining mismatches (here due to experimental assays) labelled in entity name
+- One obsolete entry (SAP11_MBS linked to A0A1B3JKP4 in UniProt or UPI00083DE1DE in UniParc)
+- pLDDT extracted from b-factors (simplest setup since no other QA scores anyway)
+
+Content:
+- translate2modelcif.py : script to do conversion
+- input_data: PDB files and CSV used for conversion
diff --git a/projects/phytoplasma-effectors/input_data/accessions.csv b/projects/phytoplasma-effectors/input_data/accessions.csv
new file mode 100644
index 0000000000000000000000000000000000000000..a9e351b9eab0a83341219089f8a63a1f07550142
--- /dev/null
+++ b/projects/phytoplasma-effectors/input_data/accessions.csv
@@ -0,0 +1,22 @@
+Accession,Name
+Q2NJQ2,SAP54
+A0A0P7KHL3,SAP54_Peanut
+A0A4Y5N0H8,SAP54_RP
+Q2NJD7,SAP49
+Q2NJN9,SAP41
+Q2NJB0,SAP66
+A0A410HXL4,SAP11_WBDL
+Q2NK94,SAP05
+Q2NJA6,SAP11
+Q2NII6,SAP13
+Q2NKA4,SAP21
+Q2NJZ9,SAP27
+Q2NIN8,SAP35
+Q2NJL8,SAP42
+Q2NJI2,SAP45
+Q2NJA8,SAP67
+Q2NJA7,SAP68
+Q2NK93,SAP06
+Q2NJJ6,SAP44
+Q2NJD6,SAP48
+A0A1B3JKP4,SAP11_MBS
diff --git a/projects/phytoplasma-effectors/input_data/structures.zip b/projects/phytoplasma-effectors/input_data/structures.zip
new file mode 100644
index 0000000000000000000000000000000000000000..91cc3f3f7bf7119669f78792ac9332ec2b467b66
Binary files /dev/null and b/projects/phytoplasma-effectors/input_data/structures.zip differ
diff --git a/projects/phytoplasma-effectors/translate2modelcif.py b/projects/phytoplasma-effectors/translate2modelcif.py
new file mode 100644
index 0000000000000000000000000000000000000000..e26ae244f202dc4d3ed8bfd173e4b19163fe916f
--- /dev/null
+++ b/projects/phytoplasma-effectors/translate2modelcif.py
@@ -0,0 +1,977 @@
+#! /usr/local/bin/ost
+# -*- coding: utf-8 -*-
+
+"""Translate models for Miguel from PDB + extra data into ModelCIF."""
+
+# EXAMPLES for running:
+"""
+ost translate2modelcif.py ./structures ./accessions.csv ./modelcif \
+ --compress > script_out.txt
+"""
+
+import argparse
+import datetime
+import gzip
+import os
+import shutil
+import sys
+import zipfile
+import pickle
+import filecmp
+import re
+from timeit import default_timer as timer
+import numpy as np
+import requests
+import ujson as json
+import gemmi
+import pandas as pd
+
+import ihm
+import ihm.citations
+import modelcif
+import modelcif.associated
+import modelcif.dumper
+import modelcif.model
+import modelcif.protocol
+import modelcif.reference
+
+from ost import io, seq
+
+
+def _parse_args():
+ """Parse command line arguments."""
+ parser = argparse.ArgumentParser(
+ formatter_class=argparse.RawDescriptionHelpFormatter,
+ description=__doc__,
+ )
+
+ parser.add_argument(
+ "model_dir",
+ type=str,
+ metavar="<MODEL DIR>",
+ help="Directory with PDB files to be translated.",
+ )
+ parser.add_argument(
+ "metadata_file",
+ type=str,
+ metavar="<METADATA FILE>",
+ help="Path to CSV file with metadata.",
+ )
+ parser.add_argument(
+ "out_dir",
+ type=str,
+ metavar="<OUTPUT DIR>",
+ help="Path to directory to store results.",
+ )
+ parser.add_argument(
+ "--compress",
+ default=False,
+ action="store_true",
+ help="Compress ModelCIF file with gzip.",
+ )
+
+ opts = parser.parse_args()
+
+ # check that model dir exists
+ if opts.model_dir.endswith("/"):
+ opts.model_dir = opts.model_dir[:-1]
+ if not os.path.exists(opts.model_dir):
+ _abort_msg(f"Model directory '{opts.model_dir}' does not exist.")
+ if not os.path.isdir(opts.model_dir):
+ _abort_msg(f"Path '{opts.model_dir}' does not point to a directory.")
+ # check metadata_file
+ if not os.path.exists(opts.metadata_file):
+ _abort_msg(f"Metadata file '{opts.metadata_file}' does not exist.")
+ if not os.path.isfile(opts.metadata_file):
+ _abort_msg(f"Path '{opts.metadata_file}' does not point to a file.")
+ # check out_dir
+ if opts.out_dir.endswith("/"):
+ opts.out_dir = opts.out_dir[:-1]
+ if not os.path.exists(opts.out_dir):
+ os.makedirs(opts.out_dir)
+ if not os.path.isdir(opts.out_dir):
+ _abort_msg(f"Path '{opts.out_dir}' does not point to a directory.")
+ return opts
+
+
+# pylint: disable=too-few-public-methods
+class _GlobalPLDDT(modelcif.qa_metric.Global, modelcif.qa_metric.PLDDT):
+ """Predicted accuracy according to the CA-only lDDT in [0,100]"""
+ name = "pLDDT"
+ software = None
+
+class _LocalPLDDT(modelcif.qa_metric.Local, modelcif.qa_metric.PLDDT):
+ """Predicted accuracy according to the CA-only lDDT in [0,100]"""
+ name = "pLDDT"
+ software = None
+# pylint: enable=too-few-public-methods
+
+
+def _get_res_num(r, use_auth=False):
+ """Get res. num. from auth. IDs if reading from mmCIF files."""
+ if use_auth:
+ return int(r.GetStringProp("pdb_auth_resnum"))
+ else:
+ return r.number.num
+
+
+def _get_ch_name(ch, use_auth=False):
+ """Get chain name from auth. IDs if reading from mmCIF files."""
+ if use_auth:
+ return ch.GetStringProp("pdb_auth_chain_name")
+ else:
+ return ch.name
+
+
+class _OST2ModelCIF(modelcif.model.AbInitioModel):
+ """Map OST entity elements to ihm.model"""
+
+ def __init__(self, *args, **kwargs):
+ """Initialise a model"""
+ self.ost_entity = kwargs.pop("ost_entity")
+ self.asym = kwargs.pop("asym")
+
+ # use auth IDs for res. nums and chain names
+ self.use_auth = False
+
+ # fetch plddts per residue
+ self.plddts = []
+ for res in self.ost_entity.residues:
+ b_factors = [a.b_factor for a in res.atoms]
+ assert len(set(b_factors)) == 1 # must all be equal!
+ self.plddts.append(b_factors[0])
+
+ super().__init__(*args, **kwargs)
+
+
+
+ def get_atoms(self):
+ # ToDo [internal]: Take B-factor out since its not a B-factor?
+ # NOTE: this assumes that _get_res_num maps residue to pos. in seqres
+ # within asym
+ for atm in self.ost_entity.atoms:
+ yield modelcif.model.Atom(
+ asym_unit=self.asym[_get_ch_name(atm.chain, self.use_auth)],
+ seq_id=_get_res_num(atm.residue, self.use_auth),
+ atom_id=atm.name,
+ type_symbol=atm.element,
+ x=atm.pos[0],
+ y=atm.pos[1],
+ z=atm.pos[2],
+ het=atm.is_hetatom,
+ biso=atm.b_factor,
+ occupancy=atm.occupancy,
+ )
+
+ def add_scores(self):
+ """Add QA metrics from AF2 scores."""
+ # global scores
+ self.qa_metrics.append(
+ _GlobalPLDDT(np.mean(self.plddts))
+ )
+
+ # local scores
+ i = 0
+ for chn_i in self.ost_entity.chains:
+ ch_name = _get_ch_name(chn_i, self.use_auth)
+ for res_i in chn_i.residues:
+ # local pLDDT
+ res_num = _get_res_num(res_i, self.use_auth)
+ self.qa_metrics.append(
+ _LocalPLDDT(
+ self.asym[ch_name].residue(res_num),
+ self.plddts[i],
+ )
+ )
+ i += 1
+
+
+def _abort_msg(msg, exit_code=1):
+ """Write error message and exit with exit_code."""
+ print(f"{msg}\nAborting.", file=sys.stderr)
+ sys.exit(exit_code)
+
+
+def _warn_msg(msg):
+ """Write a warning message to stdout."""
+ print(f"WARNING: {msg}")
+
+
+def _check_file(file_path):
+ """Make sure a file exists and is actually a file."""
+ if not os.path.exists(file_path):
+ _abort_msg(f"File not found: '{file_path}'.")
+ if not os.path.isfile(file_path):
+ _abort_msg(f"File path does not point to file: '{file_path}'.")
+
+
+def _get_audit_authors():
+ """Return the list of authors that produced this model."""
+ return (
+ "Correa Marrero, Miguel",
+ "Capdevielle, Sylvain",
+ "Huang, Weijie",
+ "Al-Subhi, Ali M.",
+ "Busscher, Marco",
+ "Busscher-Lange, Jacqueline",
+ "van der Wal, Froukje",
+ "de Ridder, Dick",
+ "van Dijk, Aalt D.J.",
+ "Hogenhout, Saskia A.",
+ "Immink, Richard",
+ )
+
+
+def _get_metadata(metadata_file):
+ """Read csv file with metedata and prepare for next steps."""
+ metadata = pd.read_csv(metadata_file)
+ # make sure names (== PDB file names) are unique
+ assert len(set(metadata.Name)) == metadata.shape[0]
+ # columns: [Accession, Name]
+ return metadata
+
+
+def _get_config():
+ """Define AF setup."""
+ description = "Model generated using AlphaFold (v2.2.0) producing 5 " \
+ "monomer models with 3 recycles each, without model " \
+ "relaxation, using templates (up to Aug. 4 2022), ranked " \
+ "by pLDDT, starting from an MSA with reduced_dbs setting."
+ af_config = {
+ "model_preset": "monomer",
+ "db_preset": "reduced_dbs",
+ "max_template_date": "2022-08-04",
+ "run_relax": False,
+ }
+ return {
+ "af_config": af_config,
+ "af_version": "2.2.0",
+ "description": description,
+ "use_templates": True,
+ "use_small_bfd": True,
+ "use_multimer": False,
+ }
+
+
+def _get_protocol_steps_and_software(config_data):
+ """Create the list of protocol steps with software and parameters used."""
+ protocol = []
+
+ # modelling step
+ step = {
+ "method_type": "modeling",
+ "name": None,
+ "details": config_data["description"],
+ }
+ # get input data
+ # Must refer to data already in the JSON, so we try keywords
+ step["input"] = "target_sequences"
+ # get output data
+ # Must refer to existing data, so we try keywords
+ step["output"] = "model"
+ # get software
+ if config_data["use_multimer"]:
+ step["software"] = [{
+ "name": "AlphaFold-Multimer",
+ "classification": "model building",
+ "description": "Structure prediction",
+ "citation": ihm.Citation(
+ pmid=None,
+ title="Protein complex prediction with "
+ + "AlphaFold-Multimer.",
+ journal="bioRxiv",
+ volume=None,
+ page_range=None,
+ year=2021,
+ authors=[
+ "Evans, R.",
+ "O'Neill, M.",
+ "Pritzel, A.",
+ "Antropova, N.",
+ "Senior, A.",
+ "Green, T.",
+ "Zidek, A.",
+ "Bates, R.",
+ "Blackwell, S.",
+ "Yim, J.",
+ "Ronneberger, O.",
+ "Bodenstein, S.",
+ "Zielinski, M.",
+ "Bridgland, A.",
+ "Potapenko, A.",
+ "Cowie, A.",
+ "Tunyasuvunakool, K.",
+ "Jain, R.",
+ "Clancy, E.",
+ "Kohli, P.",
+ "Jumper, J.",
+ "Hassabis, D.",
+ ],
+ doi="10.1101/2021.10.04.463034",
+ ),
+ "location": "https://github.com/deepmind/alphafold",
+ "type": "package",
+ "version": config_data["af_version"],
+ }]
+ else:
+ step["software"] = [{
+ "name": "AlphaFold",
+ "classification": "model building",
+ "description": "Structure prediction",
+ "citation": ihm.citations.alphafold2,
+ "location": "https://github.com/deepmind/alphafold",
+ "type": "package",
+ "version": config_data["af_version"],
+ }]
+ step["software_parameters"] = config_data["af_config"]
+ protocol.append(step)
+
+ return protocol
+
+
+def _get_title(prot_name):
+ """Get a title for this modelling experiment."""
+ return f"AlphaFold2 model of Candidatus Phytoplasma ({prot_name})"
+
+
+def _get_model_details(prot_name):
+ """Get the model description."""
+ return f"The AlphaFold2 model of Candidatus Phytoplasma ({prot_name}) is " \
+ f"part of a larger structural dataset. The complete dataset " \
+ f"comprises AlphaFold2 models of 21 different phytoplasma " \
+ f"effectors studied in a protein-protein interaction assay."
+
+
+def _get_model_group_name():
+ """Get a name for a model group."""
+ return None
+
+
+def _get_sequence(chn, use_auth=False):
+ """Get the sequence out of an OST chain incl. '-' for gaps in resnums."""
+ # initialise (add gaps if first is not at num. 1)
+ lst_rn = _get_res_num(chn.residues[0], use_auth)
+ idx = 1
+ sqe = "-" * (lst_rn - 1) \
+ + chn.residues[0].one_letter_code
+
+ for res in chn.residues[idx:]:
+ lst_rn += 1
+ while lst_rn != _get_res_num(res, use_auth):
+ sqe += "-"
+ lst_rn += 1
+ sqe += res.one_letter_code
+ return sqe
+
+
+def _check_sequence(up_ac, sequence):
+ """Verify sequence to only contain standard olc."""
+ ns_aa_pos = [] # positions of non-standard amino acids
+ for i, res in enumerate(sequence):
+ if res not in "ACDEFGHIKLMNPQRSTVWY":
+ if res == "U":
+ _warn_msg(
+ f"Selenocysteine found at position {i+1} of entry "
+ + f"'{up_ac}', this residue may be missing in the "
+ + "model."
+ )
+ ns_aa_pos.append(i)
+ continue
+ raise RuntimeError(
+ "Non-standard aa found in UniProtKB sequence "
+ + f"for entry '{up_ac}': {res}, position {i+1}"
+ )
+ return ns_aa_pos
+
+
+def _get_n_parse_up_entry(up_ac, up_url):
+ """Get data for an UniProtKB entry and parse it."""
+ # This is a simple parser for UniProtKB txt format, instead of breaking it
+ # up into multiple functions, we just allow many many branches & statements,
+ # here.
+ # pylint: disable=too-many-branches,too-many-statements
+ data = {}
+ data["up_organism"] = ""
+ data["up_sequence"] = ""
+ data["up_ac"] = up_ac
+ rspns = requests.get(up_url, timeout=180)
+ for line in rspns.iter_lines(decode_unicode=True):
+ if line.startswith("ID "):
+ sline = line.split()
+ if len(sline) != 5:
+ raise RuntimeError(f"Unusual UniProtKB ID line found:\n" \
+ f"'{line}'")
+ data["up_id"] = sline[1]
+ elif line.startswith("OX NCBI_TaxID="):
+ # Following strictly the UniProtKB format: 'OX NCBI_TaxID=<ID>;'
+ data["up_ncbi_taxid"] = line[len("OX NCBI_TaxID=") : -1]
+ data["up_ncbi_taxid"] = data["up_ncbi_taxid"].split("{")[0].strip()
+ elif line.startswith("OS "):
+ if line[-1] == ".":
+ data["up_organism"] += line[len("OS ") : -1]
+ else:
+ data["up_organism"] += line[len("OS ") : -1] + " "
+ elif line.startswith("SQ "):
+ sline = line.split()
+ if len(sline) != 8:
+ raise RuntimeError(f"Unusual UniProtKB SQ line found:\n" \
+ f"'{line}'")
+ data["up_seqlen"] = int(sline[2])
+ data["up_crc64"] = sline[6]
+ elif line.startswith(" "):
+ sline = line.split()
+ if len(sline) > 6:
+ raise RuntimeError(
+ "Unusual UniProtKB sequence data line "
+ + f"found:\n'{line}'"
+ )
+ data["up_sequence"] += "".join(sline)
+ elif line.startswith("RP "):
+ if "ISOFORM" in line.upper():
+ raise RuntimeError(
+ f"First ISOFORM found for '{up_ac}', needs handling."
+ )
+ elif line.startswith("DT "):
+ # 2012-10-03
+ dt_flds = line[len("DT ") :].split(", ")
+ if dt_flds[1].upper().startswith("SEQUENCE VERSION "):
+ data["up_last_mod"] = datetime.datetime.strptime(
+ dt_flds[0], "%d-%b-%Y"
+ )
+ elif dt_flds[1].upper().startswith("ENTRY VERSION "):
+ data["up_entry_version"] = dt_flds[1][len("ENTRY VERSION ") :]
+ if data["up_entry_version"][-1] == ".":
+ data["up_entry_version"] = data["up_entry_version"][:-1]
+ data["up_entry_version"] = int(data["up_entry_version"])
+ elif line.startswith("GN Name="):
+ data["up_gn"] = line[len("GN Name=") :].split(";")[0]
+ data["up_gn"] = data["up_gn"].split("{")[0].strip()
+
+ # we have not seen isoforms in the data set, yet, so we just set them to '.'
+ data["up_isoform"] = None
+
+ # NOTE: no gene names in this set (use provided names instead)
+ # if "up_gn" not in data:
+ # _warn_msg(
+ # f"No gene name found for UniProtKB entry '{up_ac}', using "
+ # + "UniProtKB AC instead."
+ # )
+ # data["up_gn"] = up_ac
+ if "up_last_mod" not in data:
+ raise RuntimeError(f"No sequence version found for UniProtKB entry " \
+ f"'{up_ac}'.")
+ if "up_crc64" not in data:
+ raise RuntimeError(f"No CRC64 value found for UniProtKB entry " \
+ f"'{up_ac}'.")
+ if len(data["up_sequence"]) == 0:
+ raise RuntimeError(f"No sequence found for UniProtKB entry '{up_ac}'.")
+ # check that sequence length and CRC64 is correct
+ if data["up_seqlen"] != len(data["up_sequence"]):
+ raise RuntimeError(
+ "Sequence length of SQ line and sequence data differ for "
+ + f"UniProtKB entry '{up_ac}': {data['up_seqlen']} != "
+ + f"{len(data['up_sequence'])}"
+ )
+ data["up_ns_aa"] = _check_sequence(data["up_ac"], data["up_sequence"])
+
+ if "up_id" not in data:
+ raise RuntimeError(f"No ID found for UniProtKB entry '{up_ac}'.")
+ if "up_ncbi_taxid" not in data:
+ raise RuntimeError(f"No NCBI taxonomy ID found for UniProtKB entry " \
+ f"'{up_ac}'.")
+ if len(data["up_organism"]) == 0:
+ raise RuntimeError(f"No organism species found for UniProtKB entry " \
+ f"'{up_ac}'.")
+ return data
+
+
+def _fetch_upkb_entry(up_ac):
+ """Get an UniProtKB entry."""
+ return _get_n_parse_up_entry(
+ up_ac, f"https://rest.uniprot.org/uniprotkb/{up_ac}.txt"
+ )
+
+
+def _fetch_unisave_entry(up_ac, version):
+ """Get an UniSave entry, in contrast to an UniProtKB entry, that allows us
+ to specify a version."""
+ return _get_n_parse_up_entry(
+ up_ac,
+ f"https://rest.uniprot.org/unisave/{up_ac}?format=txt&"
+ + f"versions={version}",
+ )
+
+
+def _cmp_sequences(mdl, upkb, ns_aa_pos, deletion_mismatches=True):
+ """Compare sequence while paying attention on non-standard amino acids.
+ Returns list of mismatches (up_pos, olc_up, olc_mdl) and covered UP range.
+ UniProt positions and ranges are 1-indexed.
+ Negative "up_pos" relates to (1-indexed) pos. in model for added residues.
+ If deletion_mismatches is True, res. in UP seq. but not in mdl within UP
+ range are counted as mismatches (N/C-terminal ones are never counted).
+ """
+ # We add a U to the sequence when necessary. AF2 does not model it. The PDB
+ # has selenocysteine as canonical aa, see PDB entry 7Z0T.
+ for pos in ns_aa_pos:
+ if mdl[pos] != "-":
+ _abort_msg(
+ f"Position {pos+1} of non-canonical amino acid should be "
+ "a gap!"
+ )
+ mdl = mdl[0:pos] + "U" + mdl[pos + 1 :]
+ if mdl == upkb:
+ mismatches = []
+ up_range = (1, len(mdl))
+ else:
+ # align and report mismatches
+ up_seq = seq.CreateSequence("UP", upkb)
+ ch_seq = seq.CreateSequence("CH", mdl)
+ aln = seq.alg.SemiGlobalAlign(up_seq, ch_seq, seq.alg.BLOSUM62)[0]
+ # get range and mismatches
+ aligned_indices = [i for i, c in enumerate(aln) \
+ if c[0] != '-' and c[1] != '-']
+ up_range = (
+ aln.GetResidueIndex(0, aligned_indices[0]) + 1,
+ aln.GetResidueIndex(0, aligned_indices[-1]) + 1,
+ )
+ mismatches = []
+ for idx, (olc_up, olc_mdl) in enumerate(aln):
+ if olc_up != olc_mdl:
+ # mismatches are either extra res. in mdl/UP or mismatch
+ if olc_up == '-':
+ up_pos = -(aln.GetResidueIndex(1, idx) + 1)
+ else:
+ up_pos = aln.GetResidueIndex(0, idx) + 1
+ # ignore if out of UP range
+ if up_pos < up_range[0] or up_pos > up_range[1]:
+ continue
+ # optionally ignore extra res. in UP also otherwise
+ if not deletion_mismatches and olc_mdl == '-':
+ continue
+ mismatches.append((up_pos, olc_up, olc_mdl))
+ return mismatches, up_range
+
+
+def _get_upkb_for_sequence(sqe, up_ac, up_version=None):
+ """Get UniProtKB entry data for given sequence.
+ If up_version given, we start from historical data in unisave.
+ Returns best possible hit (i.e. fewest mismatches between sqe and UP seq.)
+ as dict. with parsed UP data (see _get_n_parse_up_entry) with range covered
+ and mismatches (see _cmp_sequences) added as "up_range" and "mismatches".
+ """
+ if up_version is None:
+ up_data = _fetch_upkb_entry(up_ac)
+ else:
+ up_data = _fetch_unisave_entry(up_ac, up_version)
+ min_up_data = None
+ while True:
+ mismatches, up_range = _cmp_sequences(sqe, up_data["up_sequence"],
+ up_data["up_ns_aa"])
+ if min_up_data is None or \
+ len(mismatches) < len(min_up_data["mismatches"]):
+ min_up_data = up_data
+ min_up_data["mismatches"] = mismatches
+ min_up_data["up_range"] = up_range
+ if len(mismatches) == 0:
+ # found hit; done
+ break
+ # fetch next one (skip if exceptions happen)
+ next_v = up_data["up_entry_version"] - 1
+ while next_v > 0:
+ try:
+ # note: can fail to parse very old UP versions...
+ up_data = _fetch_unisave_entry(up_ac, next_v)
+ # can move on if no exception happened
+ break
+ except RuntimeError as ex:
+ #_warn_msg(f"Error in parsing v{next_v} of {up_ac}:\n{ex}")
+ # try next one
+ next_v -= 1
+ if next_v == 0:
+ # warn user about failure to find match and abort
+ min_mismatches = min_up_data["mismatches"]
+ msg = f"Sequences not equal from file: {sqe}, from UniProtKB: " \
+ f"{min_up_data['up_sequence']} ({up_ac}), checked entire " \
+ f"entry history and best match had following mismatches " \
+ f"in v{min_up_data['up_entry_version']} (range " \
+ f"{min_up_data['up_range']}): {min_up_data['mismatches']}."
+ _warn_msg(msg)
+ # raise RuntimeError(msg)
+ break
+ return min_up_data
+
+
+def _get_entities(pdb_file, up_ac, prot_name):
+ """Gather data for the mmCIF (target) entities."""
+ _check_file(pdb_file)
+ ost_ent = io.LoadPDB(pdb_file)
+ if ost_ent.chain_count != 1:
+ raise RuntimeError(
+ f"Unexpected oligomer in {pdb_file}"
+ )
+ chn = ost_ent.chains[0]
+ sqe_no_gaps = "".join([res.one_letter_code for res in chn.residues])
+ sqe_gaps = _get_sequence(chn)
+ if sqe_no_gaps != sqe_gaps:
+ raise RuntimeError(f"Sequence in {pdb_file} has gaps for chain " \
+ f"{chn.name}")
+
+ # map to entities
+ # special case: A0A1B3JKP4 is obsolete (there may be better ways to catch that)
+ if up_ac == "A0A1B3JKP4":
+ up_version = 10
+ else:
+ up_version = None
+ upkb = _get_upkb_for_sequence(sqe_no_gaps, up_ac, up_version)
+ description = f"Candidatus Phytoplasma ({prot_name})"
+ if len(upkb["mismatches"]) != 0:
+ description += " (sequence mismatches due to sequencing from experimental assay)"
+ cif_ent = {
+ "seqres": sqe_no_gaps,
+ "pdb_sequence": sqe_no_gaps,
+ "pdb_chain_id": [_get_ch_name(chn, False)],
+ "prot_name": prot_name,
+ "description": description
+ }
+ cif_ent.update(upkb)
+
+ return [cif_ent], ost_ent
+
+
+def _get_modelcif_entities(target_ents, asym_units, system):
+ """Create ModelCIF entities and asymmetric units."""
+ for cif_ent in target_ents:
+ mdlcif_ent = modelcif.Entity(
+ # NOTE: sequence here defines residues in model!
+ cif_ent["seqres"],
+ description=cif_ent["description"],
+ source=ihm.source.Natural(
+ ncbi_taxonomy_id=cif_ent["up_ncbi_taxid"],
+ scientific_name=cif_ent["up_organism"],
+ ),
+ references=[
+ modelcif.reference.UniProt(
+ cif_ent["up_id"],
+ cif_ent["up_ac"],
+ align_begin=cif_ent["up_range"][0],
+ align_end=cif_ent["up_range"][1],
+ isoform=cif_ent["up_isoform"],
+ ncbi_taxonomy_id=cif_ent["up_ncbi_taxid"],
+ organism_scientific=cif_ent["up_organism"],
+ sequence_version_date=cif_ent["up_last_mod"],
+ sequence_crc64=cif_ent["up_crc64"],
+ )
+ ],
+ )
+ # NOTE: this assigns (potentially new) alphabetic chain names
+ for pdb_chain_id in cif_ent["pdb_chain_id"]:
+ asym_units[pdb_chain_id] = modelcif.AsymUnit(
+ mdlcif_ent, strand_id=pdb_chain_id,
+ )
+ system.target_entities.append(mdlcif_ent)
+
+
+def _assemble_modelcif_software(soft_dict):
+ """Create a modelcif.Software instance from dictionary."""
+ return modelcif.Software(
+ soft_dict["name"],
+ soft_dict["classification"],
+ soft_dict["description"],
+ soft_dict["location"],
+ soft_dict["type"],
+ soft_dict["version"],
+ citation=soft_dict["citation"],
+ )
+
+
+def _get_sequence_dbs(config_data):
+ """Get AF seq. DBs."""
+ # hard coded UniProt release (see https://www.uniprot.org/release-notes)
+ # (TO BE UPDATED FOR EVERY DEPOSITION!)
+ up_version = "2021_04"
+ up_rel_date = datetime.datetime(2021, 11, 17)
+ # fill list of DBs
+ seq_dbs = []
+ if config_data["use_small_bfd"]:
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "Reduced BFD",
+ "https://storage.googleapis.com/alphafold-databases/"
+ + "reduced_dbs/bfd-first_non_consensus_sequences.fasta.gz"
+ ))
+ else:
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "BFD",
+ "https://storage.googleapis.com/alphafold-databases/"
+ + "casp14_versions/"
+ + "bfd_metaclust_clu_complete_id30_c90_final_seq.sorted_opt.tar.gz",
+ version="6a634dc6eb105c2e9b4cba7bbae93412",
+ ))
+ if config_data["af_version"] < "2.3.0":
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "MGnify",
+ "https://storage.googleapis.com/alphafold-databases/"
+ + "casp14_versions/mgy_clusters_2018_12.fa.gz",
+ version="2018_12",
+ release_date=datetime.datetime(2018, 12, 6),
+ ))
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "Uniclust30",
+ "https://storage.googleapis.com/alphafold-databases/"
+ + "casp14_versions/uniclust30_2018_08_hhsuite.tar.gz",
+ version="2018_08",
+ release_date=None,
+ ))
+ else:
+ # NOTE: release date according to https://ftp.ebi.ac.uk/pub/databases/metagenomics/peptide_database/2022_05/
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "MGnify",
+ "https://storage.googleapis.com/alphafold-databases/"
+ + "v2.3/mgy_clusters_2022_05.fa.gz",
+ version="2022_05",
+ release_date=datetime.datetime(2022, 5, 6),
+ ))
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "UniRef30",
+ "https://storage.googleapis.com/alphafold-databases/"
+ + "v2.3/UniRef30_2021_03.tar.gz",
+ version="2021_03",
+ release_date=None,
+ ))
+ if config_data["use_multimer"]:
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "TrEMBL",
+ "ftp://ftp.ebi.ac.uk/pub/databases/uniprot/current_release/"
+ + "knowledgebase/complete/uniprot_trembl.fasta.gz",
+ version=up_version,
+ release_date=up_rel_date,
+ ))
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "Swiss-Prot",
+ "ftp://ftp.ebi.ac.uk/pub/databases/uniprot/current_release/"
+ + "knowledgebase/complete/uniprot_sprot.fasta.gz",
+ version=up_version,
+ release_date=up_rel_date,
+ ))
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "UniRef90",
+ "ftp://ftp.uniprot.org/pub/databases/uniprot/uniref/uniref90/"
+ + "uniref90.fasta.gz",
+ version=up_version,
+ release_date=up_rel_date,
+ ))
+ if config_data["use_templates"]:
+ seq_dbs.append(modelcif.ReferenceDatabase(
+ "PDB70",
+ "http://wwwuser.gwdg.de/~compbiol/data/hhsuite/databases/"
+ + "hhsuite_dbs/old-releases/pdb70_from_mmcif_200401.tar.gz",
+ release_date=datetime.datetime(2020, 4, 1)
+ ))
+ return seq_dbs
+
+
+def _get_modelcif_protocol_software(js_step):
+ """Assemble software entries for a ModelCIF protocol step."""
+ if js_step["software"]:
+ if len(js_step["software"]) == 1:
+ sftwre = _assemble_modelcif_software(js_step["software"][0])
+ else:
+ sftwre = []
+ for sft in js_step["software"]:
+ sftwre.append(_assemble_modelcif_software(sft))
+ sftwre = modelcif.SoftwareGroup(elements=sftwre)
+ if js_step["software_parameters"]:
+ params = []
+ for key, val in js_step["software_parameters"].items():
+ params.append(modelcif.SoftwareParameter(key, val))
+ if isinstance(sftwre, modelcif.SoftwareGroup):
+ sftwre.parameters = params
+ else:
+ sftwre = modelcif.SoftwareGroup(
+ elements=(sftwre,), parameters=params
+ )
+ return sftwre
+ return None
+
+
+def _get_modelcif_protocol_input(js_step, target_entities, ref_dbs, model):
+ """Assemble input data for a ModelCIF protocol step."""
+ if js_step["input"] == "target_sequences":
+ input_data = modelcif.data.DataGroup(target_entities)
+ input_data.extend(ref_dbs)
+ elif js_step["input"] == "model":
+ input_data = model
+ else:
+ raise RuntimeError(f"Unknown protocol input: '{js_step['input']}'")
+ return input_data
+
+
+def _get_modelcif_protocol_output(js_step, model):
+ """Assemble output data for a ModelCIF protocol step."""
+ if js_step["output"] == "model":
+ output_data = model
+ else:
+ raise RuntimeError(f"Unknown protocol output: '{js_step['output']}'")
+ return output_data
+
+
+def _get_modelcif_protocol(protocol_steps, target_entities, model, ref_dbs):
+ """Create the protocol for the ModelCIF file."""
+ protocol = modelcif.protocol.Protocol()
+ for js_step in protocol_steps:
+ sftwre = _get_modelcif_protocol_software(js_step)
+ input_data = _get_modelcif_protocol_input(
+ js_step, target_entities, ref_dbs, model
+ )
+ output_data = _get_modelcif_protocol_output(js_step, model)
+
+ protocol.steps.append(
+ modelcif.protocol.Step(
+ input_data=input_data,
+ output_data=output_data,
+ name=js_step["name"],
+ details=js_step["details"],
+ software=sftwre,
+ )
+ )
+ protocol.steps[-1].method_type = js_step["method_type"]
+ return protocol
+
+
+def _compress_cif_file(cif_file):
+ """Compress cif file and delete original."""
+ with open(cif_file, 'rb') as f_in:
+ with gzip.open(cif_file + '.gz', 'wb') as f_out:
+ shutil.copyfileobj(f_in, f_out)
+ os.remove(cif_file)
+
+
+def _store_as_modelcif(data_json, ost_ent, out_dir, mdl_name, compress):
+ """Mix all the data into a ModelCIF file."""
+ print(" generating ModelCIF objects...", end="")
+ pstart = timer()
+ # create system to gather all the data
+ system = modelcif.System(
+ title=data_json["title"],
+ id=data_json["mdl_id"].upper(),
+ model_details=data_json["model_details"],
+ )
+
+ # create an asymmetric unit and an entity per target sequence
+ asym_units = {}
+ _get_modelcif_entities(
+ data_json["target_entities"], asym_units, system
+ )
+
+ # audit_authors
+ system.authors.extend(data_json["audit_authors"])
+
+ # set up the model to produce coordinates
+ model = _OST2ModelCIF(
+ assembly=modelcif.Assembly(asym_units.values()),
+ asym=asym_units,
+ ost_entity=ost_ent,
+ name="Top ranked model",
+ )
+ print(f" ({timer()-pstart:.2f}s)")
+ print(" processing QA scores...", end="", flush=True)
+ pstart = timer()
+ model.add_scores()
+ print(f" ({timer()-pstart:.2f}s)")
+
+ model_group = modelcif.model.ModelGroup(
+ [model], name=data_json["model_group_name"]
+ )
+ system.model_groups.append(model_group)
+
+ ref_dbs = _get_sequence_dbs(data_json["config_data"])
+ protocol = _get_modelcif_protocol(
+ data_json["protocol"], system.target_entities, model, ref_dbs
+ )
+ system.protocols.append(protocol)
+
+ # write modelcif System to file (NOTE: no PAE here!)
+ print(" write to disk...", end="", flush=True)
+ pstart = timer()
+ out_path = os.path.join(out_dir, f"{mdl_name}.cif")
+ with open(out_path, "w", encoding="ascii") as mmcif_fh:
+ modelcif.dumper.write(mmcif_fh, [system])
+ if compress:
+ _compress_cif_file(out_path)
+ print(f" ({timer()-pstart:.2f}s)")
+
+
+def _translate2modelcif(up_ac, prot_name, opts):
+ """Convert a model with its accompanying data to ModelCIF."""
+ mdl_id = prot_name
+ # skip if done already (disabled here due to info to be returned)
+ if opts.compress:
+ cifext = "cif.gz"
+ else:
+ cifext = "cif"
+ mdl_path = os.path.join(opts.out_dir, f"{mdl_id}.{cifext}")
+ # if os.path.exists(mdl_path):
+ # print(f" {mdl_id} already done...")
+ # return
+
+ # go for it...
+ print(f" translating {mdl_id}...")
+ pdb_start = timer()
+
+ # gather data into JSON-like structure
+ print(" preparing data...", end="")
+ pstart = timer()
+
+ # now we can fill all data
+ config_data = _get_config()
+ mdlcf_json = {}
+ mdlcf_json["audit_authors"] = _get_audit_authors()
+ mdlcf_json["protocol"] = _get_protocol_steps_and_software(config_data)
+ mdlcf_json["config_data"] = config_data
+ mdlcf_json["mdl_id"] = mdl_id
+
+ # process coordinates
+ pdb_file = os.path.join(opts.model_dir, f"{prot_name}.pdb")
+ target_entities, ost_ent = _get_entities(pdb_file, up_ac, prot_name)
+ mdlcf_json["target_entities"] = target_entities
+
+ # fill annotations
+ mdlcf_json["title"] = _get_title(prot_name)
+ mdlcf_json["model_details"] = _get_model_details(prot_name)
+ mdlcf_json["model_group_name"] = _get_model_group_name()
+ print(f" ({timer()-pstart:.2f}s)")
+
+ # save ModelCIF
+ _store_as_modelcif(mdlcf_json, ost_ent, opts.out_dir, mdl_id, opts.compress)
+
+ # check if result can be read and has expected seq.
+ ent = io.LoadMMCIF(mdl_path)
+ exp_seqs = [trg_ent["pdb_sequence"] \
+ for trg_ent in mdlcf_json["target_entities"]]
+ assert ent.chain_count == len(exp_seqs), f"Bad chain count {mdl_id}"
+ ent_seq = "".join(res.one_letter_code for res in ent.residues)
+ assert ent_seq == "".join(exp_seqs), f"Bad seq. {mdl_id}"
+
+ print(f" ... done with {mdl_id} ({timer()-pdb_start:.2f}s).")
+
+
+def _main():
+ """Run as script."""
+ opts = _parse_args()
+
+ # parse/fetch global data
+ metadata = _get_metadata(opts.metadata_file)
+
+ # get on with models
+ print(f"Working on {opts.metadata_file}...")
+
+ # iterate over models
+ for _, mrow in metadata.iterrows():
+ up_ac = mrow.Accession.strip()
+ prot_name = mrow.Name.strip()
+ _translate2modelcif(up_ac, prot_name, opts)
+
+ print(f"... done with {opts.metadata_file}.")
+
+
+if __name__ == "__main__":
+ _main()