Structure of PDB 7b7q Chain A Binding Site BS02

Receptor Information
>7b7q Chain A (length=629) Species: 246194 (Carboxydothermus hydrogenoformans Z-2901) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATKTSIHPSVNELYQRLAEDQLSNCFDRFDPQEKIRCNYCELGVSCQLC
SNGPCRINEKVGATLGVCGINADGMAMRYMLLRNVMGTSTYTYHAYEAYK
TLKMTALGNTPFTITDKDKLYQMAKDLELNTEGKPEDVAVRLSDFLIWEL
YRDYDEPGKMIEVYAPLKRKEVWRKLGIYPAGPLHELKDAAASCLTNVDG
DYVSLATKGLRLGLSCIYGAQIGLELVQDILFGTGMPHEMDVDLGIFDAD
YINIVFNGHEPFVGVALILAAKEAVNQDKAKAAGAKSLRIYGSIESGQEV
VQRFQKDEVFRGLTGNWLTIEPMLATGAVDVLAMDMNCSPPNLGPLAEKY
GATLVSVSRLVRFPGIHHFLDYKPSEVREIAQKIIDIAVDSFKNKRHGKI
TPKIPANIQKAITGFTPEAILKALGGSINPLIEVIKAGKIKGAVGLINCT
TLKNGPQDYVTVNLAKELIKRDILILSGGCGNHALEVAGLCNLDAINLAG
PGLSEVCRNLNIPPVLSFGTCTDTGRISLVVTALANALNVDTADLPVAVT
APMYMEQKATIDALFALAYGLYTHVAPDPPVMGAPNLVKLLTRDLPSITG
GRIAVGSDPVKVADDILAHINDRRAKLGI
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 chain7b7q Chain A Residue 5002 [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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PDB7b7q A Morphing [4Fe-3S-nO]-Cluster within a Carbon Monoxide Dehydrogenase Scaffold.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		C47 C50 G53 C55 V67 C68 R78 T196
Binding residue
(residue number reindexed from 1)		C47 C50 G53 C55 V67 C68 R78 T196
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:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
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:7b7q, PDBe:7b7q, PDBj:7b7q
PDBsum7b7q
PubMed35133707
UniProtQ3AG28

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