Structure of PDB 4kp8 Chain A Binding Site BS02

Receptor Information
>4kp8 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 IDE1G
InChIInChI=1S/C12H11N3O3S2/c13-20(17,18)10-4-1-3-9(7-10)11(16)8-19-12-14-5-2-6-15-12/h1-7H,8H2,(H2,13,17,18)
InChIKeyBWAZRCOFUQSGBG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c2cccc(C(=O)CSc1ncccn1)c2
CACTVS 3.370N[S](=O)(=O)c1cccc(c1)C(=O)CSc2ncccn2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N)C(=O)CSc2ncccn2
FormulaC12 H11 N3 O3 S2
Name3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
ChEMBLCHEMBL2443189
DrugBank
ZINCZINC000095920725
PDB chain4kp8 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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PDB4kp8 Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q89 H91 H93 H117 V119 S133 L197 T198 T199 P201
Binding residue
(residue number reindexed from 1)		Q87 H89 H91 H115 V117 S131 L195 T196 T197 P199
Annotation score1
Binding affinityMOAD: Kd=3330nM
PDBbind-CN: -logKd/Ki=5.48,Kd=3330nM
BindingDB: Kd=1300nM
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:4kp8, PDBe:4kp8, PDBj:4kp8
PDBsum4kp8
PubMed24103428
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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