Structure of PDB 7nys Chain A Binding Site BS02

Receptor Information
>7nys Chain A (length=728) Species: 246194 (Carboxydothermus hydrogenoformans Z-2901) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INFDQIFEGAIEPGKEPKRLFKEVYEGAITATSYAEILLSRAIEKYGPDH
PVGYPDTAYFLPVIRAFSGEEVRTLKDMVPILNRMRAQIKSELTFENARL
AGEATWYAAEIIEALRYLKHTPENPIVVPPWTGFIGDPVVRQYGIKMVDW
TIPGEAIIIGRAKDSKAAKKIVDDLMGKGLMLFLCDEIIEQLLEENVKLG
VDYIAYPLGNFTQVVHAANYALRAGLMFGGIAPGLRDAHRDYQRRRVLAF
VLYLGEHDMVKTAAAMGAIFTGFPVITDQPLPEDKQIKDWFISEPDYDKI
VQTALEVRGIKITSIDIDLPINFGPAFEGESIRKGDMHVEFGGGKTPSFE
LVRMVGPDEIEDGKVEVIGPDIDSVEPGGRLPIGIVVDIYGRKMQEDFEP
VLERRIHYFTNYGEGFWHTAQRDLTWVRISKEAFAKGARLKHLGQLLYAK
FKQEFPSIVDRVQVTIYTDEQKVLELREIARKKYAERDARLRELSDEAVD
TYYSCLLCQSFAPTHVCIVSPERVGLCGAISWLDAKAAYEINPNGPNQPI
PKEGLIDPVKGQWESFNEYIYKNSQRTIERMNLYTIMEYPMTSCGCFEAI
MAYLPELNGFMIVNREHSGMTPIGMTFSTLAGMVGGGTQTPGFMGIGKSY
IGSRKFVKADGGLARVVWMPKDLKEQLRSIIEERAEEEGLGRDFIDKIAD
ETVGTTVDEVLPFLEEKGHPALSMEPLL
Ligand information
Ligand IDUWE
InChIInChI=1S/CO.Ni/c1-2;/q+1;
InChIKeyIBXNIJKRMDYAOR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Ni]C#[O+]
OpenEye OEToolkits 2.0.7C(#[O+])[Ni]
FormulaC Ni O
Name$l^{3}-oxidanylidynemethylnickel
ChEMBL
DrugBank
ZINC
PDB chain7nys Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7nys Ligand binding at the Ni,Ni-[4Fe-4S] cluster of acetyl-CoA synthase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G148 V152 F232 C512 C598 C600
Binding residue
(residue number reindexed from 1)		G144 V148 F228 C508 C594 C596
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.169: CO-methylating acetyl-CoA synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0043884 CO-methylating acetyl-CoA synthase activity
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006084 acetyl-CoA metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7nys, PDBe:7nys, PDBj:7nys
PDBsum7nys
PubMed
UniProtQ3ACS4

[Back to BioLiP]