Structure of PDB 4kp5 Chain C Binding Site BS02

Receptor Information
>4kp5 Chain C (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 IDE1F
InChIInChI=1S/C12H10ClN3O3S2/c13-9-6-8(2-3-11(9)21(14,18)19)10(17)7-20-12-15-4-1-5-16-12/h1-6H,7H2,(H2,14,18,19)
InChIKeyZQEDEEFNLDNUEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc(nc1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2Cl
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1Cl)C(=O)CSc2ncccn2
FormulaC12 H10 Cl N3 O3 S2
Name2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
ChEMBLCHEMBL2443188
DrugBank
ZINCZINC000095920929
PDB chain4kp5 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

[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]
PDB4kp5 Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H91 H117 V119 S133 L197 T198 P201 W208
Binding residue
(residue number reindexed from 1)		H89 H115 V117 S131 L195 T196 P199 W206
Annotation score1
Binding affinityMOAD: Kd=833nM
BindingDB: koff=0.31s-1,Kd=833nM,kon=1600000M-1-s-1
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:4kp5, PDBe:4kp5, PDBj:4kp5
PDBsum4kp5
PubMed24103428
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

[Back to BioLiP]