Structure of PDB 4c3o Chain C Binding Site BS01

Receptor Information
>4c3o Chain C (length=583) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPYQTQGFTLDNSGRRIVVDPVTRIEGHMRCEVNIDSNNVITNAVSTGTM
WRGLEVILKGRDPRDAWAFVERICGVCTGTHALTSIRAVENALGIAIPDN
ANCIRNMMQATLHVHDHLVHFYHLHALDWVDVVAALKADPHQTSAIAQSL
SAWPLSSPGYFRDLQNRLKRFIESGQLGPFRNGYWGHPAMKLPPEANLLA
VAHYLEALDFQKEIVKIHTVFGGKNPHPNWLVGGVPCAINLDETGAVGAV
NMERLNLVSSIIQKARQFCEQVYLPDVLLIASYYKDWAKIGGGLSSMNLL
AYGEFPDNPNDYSASNLLLPRGAIINGRFDEIHPVDLTAPDEIQEFVTHS
WYTYGNGNNDKGLHPWDGLTEPQLVMGEHYKGTKTFIEQVDESAKYSWIK
SPRWKGHAMEVGPLARYLIGYHQNKPEFKEPVDQLLSVLKLPKEALFSTL
GRTAARALESVWAGNTLQYFFDRLMRNLKSGDTATANVTLWEPDTWPTSA
KGVGFSEAPRGALGHWIKIANQKIDSYQCVVPTTWNAGPRDDKGQIGAYE
AALMGTKLAVPDQPLEILRTLHSFDPCLACSTH
Ligand information
Ligand IDNFU
InChIInChI=1S/2CN.CHO.Fe.Ni/c3*1-2;;/h;;1H;;
InChIKeyQCZROEOIPZWDEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370[Ni]|[Fe](C=O)(C#N)C#N
ACDLabs 12.01N#C[Fe]([Ni])(C#N)C=O
OpenEye OEToolkits 1.7.0C(=O)[Fe](C#N)(C#N)[Ni]
FormulaC3 H Fe N2 Ni O
Nameformyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni);
NI-FE REDUCED ACTIVE CENTER
ChEMBL
DrugBank
ZINC
PDB chain4c3o Chain C Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c3o How the Structure of the Large Subunit Controls Function in an Oxygen-Tolerant [Nife]-Hydrogenase.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		C76 C79 H83 A510 P511 R512 P534 T535 C579 C582
Binding residue
(residue number reindexed from 1)		C74 C77 H81 A508 P509 R510 P532 T533 C577 C580
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E28 C76 C79 H83 R512 T535 C579 C582
Catalytic site (residue number reindexed from 1) E26 C74 C77 H81 R510 T533 C577 C580
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
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4c3o, PDBe:4c3o, PDBj:4c3o
PDBsum4c3o
PubMed24428762
UniProtQ8ZPH0

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