Structure of PDB 8vcw Chain A Binding Site BS01

Receptor Information
>8vcw Chain A (length=327) Species: 40520 (Blautia obeum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPLTLAQEIIDGRRITREDDLSFFLTCDLDELCEGADRIREACIGDKVD
LCSIINGRSGRCPEDCKYCAQSAHHHTSCEVYNFLPEEKILEACKMNESE
GVDRFSIVTAGKALTGKEFDQAIHAYETMHRECKIDLCASMGFISAEQLH
RLHEAGVTSYHHNIETSRRNFPNICTTHTYDMKIETLKKVKAEGMCACSG
GIIGMGETWEDRLDMAISLAELGIDSIPINALMPIPGTPLEHLPELSEPD
ILRTIAFFRYINPEANIRLAAGRALLTNDGETAFKAGASASITGNMLTTV
ACATIRSDRKMLADMGRDVTPEYWKEV
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain8vcw Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vcw X-Ray Crystal Structure of the biotin synthase from B. obeum
Resolution1.35 Å
Binding residue
(original residue number in PDB)		Y68 T109 S140 G142 H161 N163 E165 I202 M233
Binding residue
(residue number reindexed from 1)		Y68 T109 S140 G142 H161 N163 E165 I202 M233
Annotation score5
Enzymatic activity
Enzyme Commision number 2.8.1.6: biotin synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004076 biotin synthase activity
GO:0005506 iron ion binding
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009102 biotin biosynthetic process
GO:0042364 water-soluble vitamin biosynthetic process
GO:0044272 sulfur compound biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8vcw, PDBe:8vcw, PDBj:8vcw
PDBsum8vcw
PubMed38215281
UniProtA5ZUL4

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