Structure of PDB 8bj7 Chain A Binding Site BS04

Receptor Information
>8bj7 Chain A (length=395) 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
GAKRFKQVCDDVKAGKSPYHFIEYMACPGGCVCGGGQPVMPGVLE
Ligand information
Ligand IDVHR
InChIInChI=1S/C2H5NS2.3CN.3CO.2Fe/c4-1-3-2-5;6*1-2;;/h3H,1-2H2;;;;;;;;/q;3*-1;;;;2*+1
InChIKeyHYISCADUGULYSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+]
CACTVS 3.385O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+]
FormulaC8 H5 Fe2 N4 O3 S2
NameBinuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)
ChEMBL
DrugBank
ZINC
PDB chain8bj7 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bj7 Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		A107 P108 A109 A178 P203 I204 M232 P233 K237 F296 M376 C382
Binding residue
(residue number reindexed from 1)		A106 P107 A108 A177 P202 I203 M231 P232 K236 F295 M375 C381
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

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8bj7, PDBe:8bj7, PDBj:8bj7
PDBsum8bj7
PubMed36937599
UniProtP07598|PHFL_NITV2 Periplasmic [Fe] hydrogenase large subunit (Gene Name=hydA)

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