Structure of PDB 7puw Chain B Binding Site BS02

Receptor Information
>7puw Chain B (length=261) 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
DERLVYTSFSQ
Ligand information
Ligand ID84I
InChIInChI=1S/C16H16ClNO4S2/c1-22-16(19)12-9-15(24(18,20)21)14(10-13(12)17)23-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,18,20,21)
InChIKeyKICJCRSMGGMWMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1Cl)SCCc2ccccc2)S(=O)(=O)N
CACTVS 3.385COC(=O)c1cc(c(SCCc2ccccc2)cc1Cl)[S](N)(=O)=O
FormulaC16 H16 Cl N O4 S2
Namemethyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate
ChEMBL
DrugBank
ZINC
PDB chain7puw Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7puw Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		N64 H66 H91 H93 A129 S130 S133 L197 T198 T199
Binding residue
(residue number reindexed from 1)		N62 H64 H89 H91 A127 S128 S131 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:7puw, PDBe:7puw, PDBj:7puw
PDBsum7puw
PubMed35008553
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

[Back to BioLiP]