Structure of PDB 3i01 Chain O Binding Site BS01

Receptor Information
>3i01 Chain O (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 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 chain3i01 Chain O Residue 900 [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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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)		I146 C506 V507 L508 C509 H516 C518 L527 C528 V531
Binding residue
(residue number reindexed from 1)		I145 C505 V506 L507 C508 H515 C517 L526 C527 V530
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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