Structure of PDB 5xf9 Chain D Binding Site BS02

Receptor Information
>5xf9 Chain D (length=455) Species: 297 (Hydrogenophilus thermoluteolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLPANATRRVAIDPLSRVEGHGKVTIWLDDDGQVVEARLHIVEFRGFEAF
IVGRPYWEAPVVVQRLCGICPVSHHLAAAKALDRLVGVTQLPPTAEKMRR
LMHYGQVLQSHALHFFYLAAPDLLLGFSADPAQRNVFGLAAQKRELARQG
ILVRQFGQECIEATAGKRIHGTSAVPGGIHKNLSRRERMALLSRAPEIRS
WCEAAVALIERLFTEHAPFFAQFGSFQTKTFSLVAADGSLDLYDGTFRVK
EANGAILIDHYDPNDYDQLLVEAVRPWSYMKFPYLKAYGEPDGFYRVGPS
ARLINCDRLTTARAEAARQRFLTFDQGTVAHSTLGYHWARLIEMLHCAEL
IEALLTDADLEGGELRARGQRQHRGVGVIEAPRGTLIHHYEVGDDDLITY
CNLIVSTTHNNAVMNQAVTTAAKAFLSGVTLTEALLNHIEVAVRAFDPCL
SCATH
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 chain5xf9 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xf9 Structural basis of the redox switches in the NAD(+)-reducing soluble [NiFe]-hydrogenase
Resolution2.58 Å
Binding residue
(original residue number in PDB)		C83 A394 P395 R396 V418 S419 C462 C465
Binding residue
(residue number reindexed from 1)		C70 A381 P382 R383 V405 S406 C449 C452
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E32 C80 C83 H87 R396 T420 C462 C465
Catalytic site (residue number reindexed from 1) E19 C67 C70 H74 R383 T407 C449 C452
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5xf9, PDBe:5xf9, PDBj:5xf9
PDBsum5xf9
PubMed28860386
UniProtA0A077LAI5

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