Structure of PDB 4qjo Chain A Binding Site BS02

Receptor Information
>4qjo Chain A (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 IDV1F
InChIInChI=1S/C21H19F3N2O4S2/c22-16-17(23)21(31(27,28)12-11-14-7-3-1-4-8-14)19(18(24)20(16)32(25,29)30)26-13-15-9-5-2-6-10-15/h1-10,26H,11-13H2,(H2,25,29,30)
InChIKeyIMGFYVAVEMQCNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCS(=O)(=O)c2c(c(c(c(c2F)F)S(=O)(=O)N)F)NCc3ccccc3
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F)[S](=O)(=O)CCc3ccccc3
ACDLabs 12.01O=S(=O)(c2c(F)c(F)c(c(F)c2NCc1ccccc1)S(=O)(=O)N)CCc3ccccc3
FormulaC21 H19 F3 N2 O4 S2
Name3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000209031236
PDB chain4qjo Chain A Residue 303 [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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PDB4qjo Functionalization of Fluorinated Benzenesulfonamides and Their Inhibitory Properties toward Carbonic Anhydrases
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q89 H91 H93 H117 A129 L197 T198 T199 P200
Binding residue
(residue number reindexed from 1)		Q87 H89 H91 H115 A127 L195 T196 T197 P198
Annotation score1
Binding affinityMOAD: Kd=40nM
PDBbind-CN: -logKd/Ki=7.40,Kd=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H91 H93 E104 H117 T198
Catalytic site (residue number reindexed from 1) H64 H89 H91 E102 H115 T196
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:4qjo, PDBe:4qjo, PDBj:4qjo
PDBsum4qjo
PubMed25758852
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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