Structure of PDB 5xfa Chain D Binding Site BS01

Receptor Information
>5xfa Chain D (length=452) Species: 297 (Hydrogenophilus thermoluteolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANATRRVAIDPLSRVEGHGKVTIWLDDDGQVVEARLHIVEFRGFEAFIVG
RPYWEAPVVVQRLCGICPVSHHLAAAKALDRLVGVTQLPPTAEKMRRLMH
YGQVLQSHALHFFYLAAPDLLLGFSADPAQRNVFGLAAQKRELARQGILV
RQFGQECIEATAGKRIHGTSAVPGGIHKNLSRRERMALLSRAPEIRSWCE
AAVALIERLFTEHAPFFAQFGSFQTKTFSLVAADGSLDLYDGTFRVKEAN
GAILIDHYDPNDYDQLLVEAVRPWSYMKFPYLKAYGEPDGFYRVGPSARL
INCDRLTTARAEAARQRFLTFDQGTVAHSTLGYHWARLIEMLHCAELIEA
LLTDADLEGGELRARGQRQHRGVGVIEAPRGTLIHHYEVGDDDLITYCNL
IVSTTHNNAVMNQAVTTAAKAFLSGVTLTEALLNHIEVAVRAFDPCLSCA
TH
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 chain5xfa Chain D Residue 501 [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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PDB5xfa Structural basis of the redox switches in the NAD(+)-reducing soluble [NiFe]-hydrogenase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C83 H87 R396 L399 V418 S419 T420 C462 C465
Binding residue
(residue number reindexed from 1)		C67 H71 R380 L383 V402 S403 T404 C446 C449
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) E16 C64 C67 H71 R380 T404 C446 C449
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:5xfa, PDBe:5xfa, PDBj:5xfa
PDBsum5xfa
PubMed28860386
UniProtA0A077LAI5

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