Structure of PDB 7nz5 Chain B Binding Site BS02

Receptor Information
>7nz5 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 chain7nz5 Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nz5 Ligand binding at the Ni,Ni-[4Fe-4S] cluster of acetyl-CoA synthase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I149 C509 L511 C512 C521 L530 C531 I534 C598
Binding residue
(residue number reindexed from 1)		I146 C506 L508 C509 C518 L527 C528 I531 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:7nz5, PDBe:7nz5, PDBj:7nz5
PDBsum7nz5
PubMed
UniProtQ3ACS4

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