Structure of PDB 8bj8 Chain A Binding Site BS03

Receptor Information
>8bj8 Chain A (length=394) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRTVMERIEYEMHTPDPKADPDKLHFVQIDEAKCIGCDTCSQYCPTAAIF
GEMGEPHSIPHIEACINCGQCLTHCPENAIYEAQSWVPEVEKKLKDGKVK
CIAMPAPAVRYALGDAFGMPVGSVTTGKMLAALQKLGFAHCWDTEFTADV
TIWEEGSEFVERLTKKSDMPLPQFTSACPGWQKYAETYYPELLPHFSTCK
SPIGMNGALAKTYGAERMKYDPKQVYTVSIMPCIAKKYEGLRPELKSSGM
RDIDATLTTRELAYMIKKAGIDFAKLPDGKRDSLMGESTGGATIFGVTGG
VMEAALRFAYEAVTGKKPDSWDFKAVRGLDGIKEATVNVGGTDVKVAVVH
GAKRFKQVCDDVKAGKSPYHFIEYMACPGGCVCGGGQPVMPGVL
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain8bj8 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bj8 Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases
Resolution1.01 Å
Binding residue
(original residue number in PDB)		C45 P46 I50 I60 C66 I67 N68 C69 G70 C72
Binding residue
(residue number reindexed from 1)		C44 P45 I49 I59 C65 I66 N67 C68 G69 C71
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.7.2: ferredoxin hydrogenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008901 ferredoxin hydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:8bj8, PDBe:8bj8, PDBj:8bj8
PDBsum8bj8
PubMed36937599
UniProtP07598|PHFL_NITV2 Periplasmic [Fe] hydrogenase large subunit (Gene Name=hydA)

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