Structure of PDB 6qnl Chain D Binding Site BS02
Receptor Information
>6qnl Chain D (length=260) Species:
9606
(Homo sapiens) [
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KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYN
LSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHG
SEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFN
PSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPC
NPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKF
DERLVYTSFS
Ligand information
Ligand ID
J92
InChI
InChI=1S/C18H25ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h10-12H,2-9H2,1H3,(H,21,23)(H2,20,24,25)
InChIKey
AUBRGAXHAIBSRT-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N
CACTVS 3.385
COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
Formula
C18 H25 Cl N2 O5 S2
Name
methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
ChEMBL
CHEMBL4588838
DrugBank
ZINC
PDB chain
6qnl Chain D Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
6qnl
Halogenated and di-substituted benzenesulfonamides as selective inhibitors of carbonic anhydrase isoforms.
Resolution
1.53 Å
Binding residue
(original residue number in PDB)
W5 Q92 H94 H119 V121 S135 L198 T199 T200 W209
Binding residue
(residue number reindexed from 1)
W2 Q87 H89 H115 V117 S131 L195 T196 T197 W206
Annotation score
1
Binding affinity
BindingDB: Kd=0.005000nM
Enzymatic activity
Catalytic site (original residue number in PDB)
H64 H94 H96 E106 H119 T199
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:6qnl
,
PDBe:6qnl
,
PDBj:6qnl
PDBsum
6qnl
PubMed
31740053
UniProt
O43570
|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)
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