Structure of PDB 1oao Chain D Binding Site BS01

Receptor Information
>1oao Chain D (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 chain1oao Chain D Residue 1730 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1oao Ni-Zn-[Fe4-S4] and Ni-Ni-[Fe4-S4] Clusters in Closed and Open Alpha Subunits of Acetyl-Coa Synthase/Carbon Monoxide Dehydrogenase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C506 C509 C518 C528 V531 C595
Binding residue
(residue number reindexed from 1)		C505 C508 C517 C527 V530 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:1oao, PDBe:1oao, PDBj:1oao
PDBsum1oao
PubMed12627225
UniProtP27988|DCMA_MOOTH Carbon monoxide dehydrogenase/acetyl-CoA synthase subunit alpha

[Back to BioLiP]