Structure of PDB 4kp5 Chain C Binding Site BS02
Receptor Information
>4kp5 Chain C (length=260) Species:
9606
(Homo sapiens) [
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KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYN
LSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHG
SEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFN
PSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPC
NPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKF
DERLVYTSFS
Ligand information
Ligand ID
E1F
InChI
InChI=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)
InChIKey
ZQEDEEFNLDNUEW-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1cnc(nc1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)N
ACDLabs 12.01
O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2Cl
CACTVS 3.370
N[S](=O)(=O)c1ccc(cc1Cl)C(=O)CSc2ncccn2
Formula
C12 H10 Cl N3 O3 S2
Name
2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
ChEMBL
CHEMBL2443188
DrugBank
ZINC
ZINC000095920929
PDB chain
4kp5 Chain C Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
4kp5
Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Resolution
1.45 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 score
1
Binding affinity
MOAD
: 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
PDBsum
4kp5
PubMed
24103428
UniProt
O43570
|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)
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