Structure of PDB 8cja Chain B Binding Site BS01

Receptor Information
>8cja Chain B (length=731) Species: 246194 (Carboxydothermus hydrogenoformans Z-2901) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INFDQIFEGAIEPGKEPKRLFKEVYEGAITATSYAEILLSRAIEKYGPDH
PVGYPDTAYFLPVIRAFSGEEVRTLKDMVPILNRMRAQIKSELTFENARL
AGEATWYAAEIIEALRYLKHTPENPIVVPPWTGFIGDPVVRQYGIKMVDW
TIPGEAIIIGRAKDSKAAKKIVDDLMGKGLMLFLCDEIIEQLLEENVKLG
VDYIAYPLGNFTQVVHAANYLLRAGLMFGGIAPGLRDAHRDYQRRRVLAF
VLYLGEHDMVKTAAAMGAIFTGFPVITDQPLPEDKQIKDWFISEPDYDKI
VQTALEVRGIKITSIDIDLPINFGPAFEGESIRKGDMHVEFGGGKTPSFE
LVRMVGPDEIEDGKVEVIGPDIDSVEPGGRLPIGIVVDIYGRKMQEDFEP
VLERRIHYFTNYGEGFWHTAQRDLTWVRISKEAFAKGARLKHLGQLLYAK
FKQEFPSIVDRVQVTIYTDEQKVLELREIARKKYAERDARLRELSDEAVD
TYYSCLLCQSFAPTHVCIVSPERVGLCGAISWLDAKAAYEINPNGPNQPI
PKEGLIDPVKGQWESFNEYIYKNSQRTIERMNLYTIMEYPMTSCGCFEAI
MAYLPELNGFMIVNREHSGMTPIGMTFSTLAGMVGGGTQTPGFMGIGKSY
IGSRKFVKADGGLARVVWMPKDLKEQLRSIIEERAEEEGLGRDFIDKIAD
ETVGTTVDEVLPFLEEKGHPALSMEPLLRSH
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 chain8cja Chain B Residue 802 [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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PDB8cja A225L variant of the CODH/ACS complex of C. hydrogenoformans
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I149 C509 L511 C512 C521 L530 C531 I534 C598
Binding residue
(residue number reindexed from 1)		I145 C505 L507 C508 C517 L526 C527 I530 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8cja, PDBe:8cja, PDBj:8cja
PDBsum8cja
PubMed38743001
UniProtQ3ACS4

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