Structure of PDB 6g7a Chain A Binding Site BS02

Receptor Information
>6g7a Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGY
NLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPH
GSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSF
NPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPP
CNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQK
FDERLVYTSFSQ
Ligand information
Ligand IDEOQ
InChIInChI=1S/C16H18ClN3O4S/c17-13-9-14(20-10-11-4-2-1-3-5-11)12(16(22)19-6-7-21)8-15(13)25(18,23)24/h1-5,8-9,20-21H,6-7,10H2,(H,19,22)(H2,18,23,24)
InChIKeyJHJVKSXZTYMHHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNc2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl
CACTVS 3.385N[S](=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
FormulaC16 H18 Cl N3 O4 S
Name4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide
ChEMBLCHEMBL4168966
DrugBank
ZINC
PDB chain6g7a Chain A Residue 303 [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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PDB6g7a Design of two-tail compounds with rotationally fixed benzenesulfonamide ring as inhibitors of carbonic anhydrases.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		H91 H117 V119 S130 L197 T198 T199 W208
Binding residue
(residue number reindexed from 1)		H90 H116 V118 S129 L196 T197 T198 W207
Annotation score1
Binding affinityMOAD: Kd=0.041nM
PDBbind-CN: -logKd/Ki=6.78,Kd=167nM
BindingDB: Kd=0.041000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H91 H93 E104 H117 T198
Catalytic site (residue number reindexed from 1) H65 H90 H92 E103 H116 T197
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:6g7a, PDBe:6g7a, PDBj:6g7a
PDBsum6g7a
PubMed30006175
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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