Structure of PDB 4kl8 Chain M Binding Site BS02

Receptor Information
>4kl8 Chain M (length=489) Species: 525897 (Desulfomicrobium baculatum DSM 4028) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKVKISIDPLTRVEGHLKIEVEVKDGKVVDAKCSGGMFRGFEQILRGRDP
RDSSQIVQRICGVCPTAHCTASVMAQDDAFGVKVTTNGRITRNLIFGANY
LQSHILHFYHLAALDYVKGPDVSPFVPRYANADLLTDRIKDGAKADATNT
YGLNQYLKALEIRRICHEMVAMFGGRMPHVQGMVVGGATEIPTADKVAEY
AARFKEVQKFVIEEYLPLIYTLGSVYTDLFETGIGWKNVIAFGVFPEDDD
YKTFLLKPGVYIDGKDEEFDSKLVKEYVGHSFFDHSAPGGLHYSVGETNP
NPDKPGAYSFVKAPRYKDKPCEVGPLARMWVQNPELSPVGQKLLKELYGI
EAKNFRDLGDKAFSIMGRHVARAEETWLTAVAVEKWLKQVQPGAETYVKS
EIPDAAEGTGFTEAPRGALLHYLKIKDKKIENYQIVSATLWNANPRDDMG
QRGPIEEALIGVPVPDIKNPVNVGRLVRSYDPALGCAVH
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 chain4kl8 Chain M 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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PDB4kl8 Structural foundations for the O2 resistance of Desulfomicrobium baculatum [NiFeSe]-hydrogenase.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		C73 H77 A423 P424 R425 L428 A447 T448 X492 C495
Binding residue
(residue number reindexed from 1)		C64 H68 A414 P415 R416 L419 A438 T439 X483 C486
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R425 T448 A492 C495
Catalytic site (residue number reindexed from 1) R416 T439 A483 C486
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:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4kl8, PDBe:4kl8, PDBj:4kl8
PDBsum4kl8
PubMed23811828
UniProtC7LN88

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