Structure of PDB 5msb Chain C Binding Site BS02

Receptor Information
>5msb Chain C (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 IDV13
InChIInChI=1S/C8H7F4NO5S2/c9-3-5(11)8(20(13,17)18)6(12)4(10)7(3)19(15,16)2-1-14/h14H,1-2H2,(H2,13,17,18)
InChIKeyWZGGLNWNBUCLIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1c(F)c(F)c(c(F)c1F)[S](=O)(=O)CCO
ACDLabs 12.01Fc1c(F)c(c(F)c(F)c1S(=O)(=O)N)S(=O)(=O)CCO
OpenEye OEToolkits 1.7.6C(CS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)F)O
FormulaC8 H7 F4 N O5 S2
Name2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
ChEMBLCHEMBL2333417
DrugBank
ZINCZINC000095586323
PDB chain5msb Chain C 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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PDB5msb Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		H91 H117 V119 L197 T198 T199
Binding residue
(residue number reindexed from 1)		H89 H115 V117 L195 T196 T197
Annotation score1
Binding affinityMOAD: Kd=35nM
BindingDB: Kd=250nM
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:5msb, PDBe:5msb, PDBj:5msb
PDBsum5msb
PubMed29503769
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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