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Structure of PDB 1ru3 Chain A Binding Site BS02

Receptor Information
>1ru3 Chain A (length=728) Species: 129958 (Carboxydothermus hydrogenoformans) [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 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 chain1ru3 Chain A Residue 733 [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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PDB1ru3 A functional Ni-Ni-[4Fe-4S] cluster in the monomeric acetyl-CoA synthase from Carboxydothermus hydrogenoformans
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C509 L511 C512 C521 L530 C531 I534 C598
Binding residue
(residue number reindexed from 1)		C505 L507 C508 C517 L526 C527 I530 C594
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

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Molecular Function
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Biological Process
External links

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