google-deepmind / google-deepmind/alphafold3
Bond order information missing in output cif files.
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Description
Hi,there!
I use 2OWW to model covalent glycan.Here is my json:
```json
{
"name": "2oww",
"modelSeeds": [42],
"sequences": [
{
"protein": {
"id": "A",
"sequence": "GSHMELPRAFGLLLHPTSLPGPYGVGVLGQEARDFLRFLKEAGGRYWQVLPLGPTGYGDSPYQSFSAFAGNPYLIDLRPLAERGYVRLEDPGFPQGRVDYGLLYAWKWPALKEAFRGFKEKASPEEREAFAAFREREAWWLEDYALFMALKGAHGGLPWNRWPLPLRKREEKALREAKSALAEEVAFHAFTQWLFFRQWGALKAEAEALGIRIIGDMPIFVAEDSAEVWAHPEWFHLDEEGRPTVVAGVPPDYFSETGQRWGNPLYRWDVLEREGFSFWIRRLEKALELFHLVRIDHFRGFEAYWEIPASCPTAVEGRWVKAPGEKLFQKIQEVFGEVPVLAEDLGVITPEVEALRDRFGLPGMKVLQFAFDDGMENPFLPHNYPAHGRVVVYTGTHDNDTTLGWYRTATPHEKAFMARYLADWGITFREEEEVPWALMHLGMKSVARLAVYPVQDVLALGSEARMNYPGRPSGNWAWRLLPGELSPEHGARLRAMAEATERL",
"unpairedMsa": "",
"pairedMsa": "",
"templates": []
}
},
{
"ligand": {
"id": "B",
"ccdCodes": ["GLC","AC1"]
}
}
],
"bondedAtomPairs": [
[["A", 296, "OD1"], ["B", 1, "C1"]],
[["B", 1, "O4"], ["B", 2, "C1"]]
],
"dialect": "alphafold3",
"version": 1
}
```
Residue `AC1` contains a double bond between C5B and C7B atoms.
Bond order information is lost because the output cif files don't contain `_chem_comp_bond.*` fields.
In pymol and chimera(also plain txt editor),the double bond is missing.
Would this undermine the inference accuracy?If I just add addition bond in pymol without local minimization,is it acceptable?
The covalent bond angle between glycan and protein is strange,so maybe the missing double bond will lead to wrong bond geometry.

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