Structure of PDB 7pp9 Chain A Binding Site BS02

Receptor Information
>7pp9 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYN
LSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHG
SEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFN
PSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPC
NPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKF
DERLVYTSFS
Ligand information
Ligand ID7VZ
InChIInChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)12(8-11(10)15)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)
InChIKeyQYEZJVLETJURBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1Cl)SC2CCCCC2)S(=O)(=O)N
CACTVS 3.385COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O
FormulaC14 H18 Cl N O4 S2
Namemethyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
ChEMBL
DrugBank
ZINC
PDB chain7pp9 Chain A Residue 302 [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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PDB7pp9 Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide
Resolution2.34 Å
Binding residue
(original residue number in PDB)		Y7 H64 S65 H94 H96 V121 L198 T199 T200
Binding residue
(residue number reindexed from 1)		Y4 H64 S65 H89 H91 V117 L195 T196 T197
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:7pp9, PDBe:7pp9, PDBj:7pp9
PDBsum7pp9
PubMed35008553
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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