Structure of PDB 3i01 Chain M Binding Site BS02

Receptor Information
>3i01 Chain M (length=728) Species: 1525 (Moorella thermoacetica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDFDKIFEGAIPEGKEPVALFREVYHGAITATSYAEILLNQAIRTYGPDH
PVGYPDTAYYLPVIRCFSGEEVKKLGDLPPILNRKRAQVSPVLNFENARL
AGEATWYAAEIIEALRYLKYKPDEPLLPPPWTGFIGDPVVRRFGIKMVDW
TIPGEAIILGRAKDSKALAKIVKELMGMGFMLFICDEAVEQLLEENVKLG
IDYIAYPLGNFTQIVHAANYALRAGMMFGGVTPGAREEQRDYQRRRIRAF
VLYLGEHDMVKTAAAFGAIFTGFPVITDQPLPEDKQIPDWFFSVEDYDKI
VQIAMETRGIKLTKIKLDLPINFGPAFEGESIRKGDMYVEMGGNRTPAFE
LVRTVSESEITDGKIEVIGPDIDQIPEGSKLPLGILVDIYGRKMQADFEG
VLERRIHDFINYGEGLWHTGQRNINWLRVSKDAVAKGFRFKNYGEILVAK
MKEEFPAIVDRVQVTIFTDEAKVKEYMEVAREKYKERDDRMRGLTDETVD
TFYSCVLCQSFAPNHVCIVTPERVGLCGAVSWLDAKASYEINHAGPNQPI
PKEGEIDPIKGIWKSVNDYLYTASNRNLEQVCLYTLMENPMTSCGCFEAI
MAILPECNGIMITTRDHAGMTPSGMTFSTLAGMIGGGTQTPGFMGIGRTY
IVSKKFISADGGIARIVWMPKSLKDFLHDEFVRRSVEEGLGEDFIDKIAD
ETIGTTVDEILPYLEEKGHPALTMDPIM
Ligand information
Ligand IDCU1
InChIInChI=1S/Cu/q+1
InChIKeyVMQMZMRVKUZKQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Cu+]
FormulaCu
NameCOPPER (I) ION
ChEMBL
DrugBank
ZINC
PDB chain3i01 Chain M Residue 950 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i01 Crystallographic snapshots of cyanide- and water-bound C-clusters from bifunctional carbon monoxide dehydrogenase/acetyl-CoA synthase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		C509 C595
Binding residue
(residue number reindexed from 1)		C508 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
GO:0015977 carbon fixation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3i01, PDBe:3i01, PDBj:3i01
PDBsum3i01
PubMed19583207
UniProtP27988|DCMA_MOOTH Carbon monoxide dehydrogenase/acetyl-CoA synthase subunit alpha

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