Structure of PDB 7q0d Chain B Binding Site BS02

Receptor Information
>7q0d Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYN
PATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNE
HGSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGE
ANPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPP
LYESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLK
GRTVRASF
Ligand information
Ligand ID84Z
InChIInChI=1S/C14H12ClNO6S2/c1-22-14(17)10-7-13(24(16,20)21)11(15)8-12(10)23(18,19)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,20,21)
InChIKeyIGXGTYUIRLTUTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1S(=O)(=O)c2ccccc2)Cl)S(=O)(=O)N
CACTVS 3.385COC(=O)c1cc(c(Cl)cc1[S](=O)(=O)c2ccccc2)[S](N)(=O)=O
FormulaC14 H12 Cl N O6 S2
Namemethyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate
ChEMBL
DrugBank
ZINC
PDB chain7q0d Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7q0d Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		H67 H94 H96 H119 V143 L198 T199 H200 P202
Binding residue
(residue number reindexed from 1)		H65 H92 H94 H117 V141 L196 T197 H198 P200
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064 arylesterase activity
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7q0d, PDBe:7q0d, PDBj:7q0d
PDBsum7q0d
PubMed35008553
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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