Structure of PDB 7nys Chain B Binding Site BS01

Receptor Information
>7nys Chain B (length=729) Species: 246194 (Carboxydothermus hydrogenoformans Z-2901) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VINFDQIFEGAIEPGKEPKRLFKEVYEGAITATSYAEILLSRAIEKYGPD
HPVGYPDTAYFLPVIRAFSGEEVRTLKDMVPILNRMRAQIKSELTFENAR
LAGEATWYAAEIIEALRYLKHTPENPIVVPPWTGFIGDPVVRQYGIKMVD
WTIPGEAIIIGRAKDSKAAKKIVDDLMGKGLMLFLCDEIIEQLLEENVKL
GVDYIAYPLGNFTQVVHAANYALRAGLMFGGIAPGLRDAHRDYQRRRVLA
FVLYLGEHDMVKTAAAMGAIFTGFPVITDQPLPEDKQIKDWFISEPDYDK
IVQTALEVRGIKITSIDIDLPINFGPAFEGESIRKGDMHVEFGGGKTPSF
ELVRMVGPDEIEDGKVEVIGPDIDSVEPGGRLPIGIVVDIYGRKMQEDFE
PVLERRIHYFTNYGEGFWHTAQRDLTWVRISKEAFAKGARLKHLGQLLYA
KFKQEFPSIVDRVQVTIYTDEQKVLELREIARKKYAERDARLRELSDEAV
DTYYSCLLCQSFAPTHVCIVSPERVGLCGAISWLDAKAAYEINPNGPNQP
IPKEGLIDPVKGQWESFNEYIYKNSQRTIERMNLYTIMEYPMTSCGCFEA
IMAYLPELNGFMIVNREHSGMTPIGMTFSTLAGMVGGGTQTPGFMGIGKS
YIGSRKFVKADGGLARVVWMPKDLKEQLRSIIEERAEEEGLGRDFIDKIA
DETVGTTVDEVLPFLEEKGHPALSMEPLL
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain7nys Chain B Residue 801 [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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PDB7nys Ligand binding at the Ni,Ni-[4Fe-4S] cluster of acetyl-CoA synthase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C509 L511 C512 C521 L530 C531 C598
Binding residue
(residue number reindexed from 1)		C506 L508 C509 C518 L527 C528 C595
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

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