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BioLiP

Structure of PDB 6g5l Chain C Binding Site BS02

Receptor Information
>6g5l 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 IDEM5
InChIInChI=1S/C15H22ClN3O4S/c16-12-9-13(19-10-4-2-1-3-5-10)11(15(21)18-6-7-20)8-14(12)24(17,22)23/h8-10,19-20H,1-7H2,(H,18,21)(H2,17,22,23)
InChIKeyMDLHQNNKYAWRKZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c(cc(c1S(=O)(=O)N)Cl)NC2CCCCC2)C(=O)NCCO
CACTVS 3.385N[S](=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
FormulaC15 H22 Cl N3 O4 S
Name4-chloranyl-2-(cyclohexylamino)-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
ChEMBLCHEMBL4176828
DrugBank
ZINC
PDB chain6g5l 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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PDB6g5l Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.
Resolution1.21 Å
Binding residue
(original residue number in PDB)		H91 H117 A129 L197 T198 T199 W208
Binding residue
(residue number reindexed from 1)		H89 H115 A127 L195 T196 T197 W206
Annotation score1
Binding affinityMOAD: Kd=0.019nM
BindingDB: Kd=24nM
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:6g5l, PDBe:6g5l, PDBj:6g5l
PDBsum6g5l
PubMed30006175
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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