Structure of PDB 1mjg Chain A Binding Site BS01

Receptor Information
>1mjg Chain A (length=672) Species: 1525 (Moorella thermoacetica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFRDLSHNCRPSEAPRVMEPKNRDRTVDPAVLEMLVKSKDDKVITAFDRF
VAQQPQCKIGYEGICCRFCMAGPCRIKATDGPGSRGICGASAWTIVARNV
GLMILTGAAAHCEHGNHIAHALVEMAEGKAPDYSVKDEAKLKEVCRRVGI
EVEGKSVLELAQEVGEKALEDFRRLKGEGEATWLMTTINEGRKEKFRTHN
VVPFGIHASISELVNQAHMGMDNDPVNLVFSAIRVALADYTGEHIATDFS
DILFGTPQPVVSEANMGVLDPDQVNFVLHGHNPLLSEIIVQAAREMEGEA
KAAGAKGINLVGICCTGNEVLMRQGIPLVTSFASQELAICTGAIDAMCVD
VQCIMPSISAVAECYHTRIITTADNAKIPGAYHIDYQTATAIESAKTAIR
MAIEAFKERKESNRPVYIPQIKNRVVAGWSLEALTKLLATQNAQNPIRVL
NQAILDGELAGVALICGCNNLKGFQDNSHLTVMKELLKNNVFVVATGCSA
QAAGKLGLLDPANVETYCGDGLKGFLKRLGEGANIEIGLPPVFHMGSCVD
NSRAVDLLMAMANDLGVDTPKVPFVASAPEAMSGKAAAIGTWWVSLGVPT
HVGTMPPVEGSDLIYSILTQIASDVYGGYFIFEMDPQVAARKILDALEYR
TWKLGVHKEVAERYETKLCQGY
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 chain1mjg Chain A Residue 700 [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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PDB1mjg A Ni-Fe-Cu center in a bifunctional carbon monoxide dehydrogenase/acetyl-CoA synthase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		C59 G62 C67 R69
Binding residue
(residue number reindexed from 1)		C57 G60 C65 R67
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.7.4: anaerobic carbon-monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004601 peroxidase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding
GO:0050418 hydroxylamine reductase activity
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0015977 carbon fixation
GO:0042542 response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1mjg, PDBe:1mjg, PDBj:1mjg
PDBsum1mjg
PubMed12386327
UniProtP27989|DCMB_MOOTH Carbon monoxide dehydrogenase/acetyl-CoA synthase subunit beta

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