Structure of PDB 8dqv Chain A Binding Site BS03

Receptor Information
>8dqv Chain A (length=513) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDLFVSPLGRVEGDLDVRVTINDGVVTSAWTEAAMFRGFEIILRGKDPQA
GLIVCPRICGICGGSHLYKSAYALDTAWRTHMPPNATLIRNICQACETLQ
SIPRYFYALFAIDLTNKNYAKSKLYDEAVRRFAPYVGTSYQPGVVLSAKP
VEVYAIFGGQWPHSSFMVPGGVMSAPTLSDVTRAIAILEHWNDNWLEKQW
LGCSVDRWLENKTWNDVLAWVDENESQYNSDCGFFIRYCLDVGLDKYGQG
VGNYLATGTYFEPSLYENPTIEGRNAALIGRSGVFADGRYFEFDQANVTE
DVTHSFYEGNRPLHPFEGETIPVNPEDGRRQGKYSWAKSPRYAVPGLGNV
PLETGPLARRMAASAPDAETHQDDDPLFADIYNAIGPSVMVRQLARMHEG
PKYYKWVRQWLDDLELKESFYTKPVEYAEGKGFGSTEAARGALSDWIVIE
DSKIKNYQVVTPTAWNIGPRDASEVLGPIEQALVGSPIVDAEDPVELGHV
ARSFDSCLVCTVH
Ligand information
Ligand IDFCO
InChIInChI=1S/2CN.CO.Fe/c3*1-2;
InChIKeyVBQUCMTXYFMTTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(#N)[Fe](=C=O)C#N
ACDLabs 10.04N#C\[Fe](C#N)=C=O
CACTVS 3.341O=C=[Fe](C#N)C#N
FormulaC3 Fe N2 O
NameCARBONMONOXIDE-(DICYANO) IRON
ChEMBL
DrugBank
ZINC
PDB chain8dqv Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8dqv Structural basis for bacterial energy extraction from atmospheric hydrogen.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		C65 H69 A441 R443 L446 P465 T466 C513
Binding residue
(residue number reindexed from 1)		C62 H66 A438 R440 L443 P462 T463 C510
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8dqv, PDBe:8dqv, PDBj:8dqv
PDBsum8dqv
PubMed36890228
UniProtA0QUM7

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