Structure of PDB 3git Chain B Binding Site BS01

Receptor Information
>3git Chain B (length=421) Species: 1525 (Moorella thermoacetica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKLDLPINFGPAFEGESIRKGDMYVEMGGNRTPAFELVRTVSESEITDGK
IEVIGPDIDQIPEGSKLPLGILVDIYGRKMQADFEGVLERRIHDFINYGE
GLWHTGQRNINWLRVSKDAVAKGFRFKNYGEILVAKMKEEFPAIVDRVQV
TIFTDEAKVKEYMEVAREKYKERDDRMRGLTDETVDTFYSCVLCQSFAPN
HVCIVTPERVGLCGAVSWLDAKASYEINHAGPNQPIPKEGEIDPIKGIWK
SVNDYLYTASNRNLEQVCLYTLMENPMTSCGCFEAIMAILPECNGIMITT
RDHAGMTPSGMTFSTLAGMIGGGTQTPGFMGIGRTYIVSKKFISADGGIA
RIVWMPKSLKDFLHDEVVRRSVEEGLGEDFIDKIADETIGTTVDEILPYL
EEKGHPALTMDPIMRSHTSRG
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 chain3git Chain B Residue 738 [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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PDB3git Novel domain arrangement in the crystal structure of a truncated acetyl-CoA synthase from Moorella thermoacetica
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R405 C506 L508 C509 C518 C528 V531 C595
Binding residue
(residue number reindexed from 1)		R90 C191 L193 C194 C203 C213 V216 C280
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:0043885 anaerobic carbon-monoxide dehydrogenase activity
Biological Process
GO:0006084 acetyl-CoA metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3git, PDBe:3git, PDBj:3git
PDBsum3git
PubMed19650626
UniProtP27988|DCMA_MOOTH Carbon monoxide dehydrogenase/acetyl-CoA synthase subunit alpha

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