Structure of PDB 1mjg Chain D Binding Site BS03

Receptor Information
>1mjg Chain D (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 IDXCC
InChIInChI=1S/4Fe.Ni.4S
InChIKeyQGLWBXDZIHZONR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Fe]S[Fe]S[Fe]S[Fe]S[Ni]
OpenEye OEToolkits 2.0.7S1[Fe]2[S]([Fe]3[S]2[Fe]1[S]3[Ni])[Fe]
OpenEye OEToolkits 2.0.7S1[Fe]2[S@@]([Fe]3[S@@]2[Fe]1[S@]3[Ni])[Fe]
FormulaFe4 Ni S4
NameFE(4)-NI(1)-S(4) CLUSTER;
C CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain1mjg Chain D Residue 800 [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)		H283 C317 F334 C355 G469 C470 C500 C550 S585 K587
Binding residue
(residue number reindexed from 1)		H281 C315 F332 C353 G467 C468 C498 C548 S583 K585
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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