Structure of PDB 5ll9 Chain B Binding Site BS02

Receptor Information
>5ll9 Chain B (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 ID6YQ
InChIInChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)
InChIKeySWJLGRBJIPSPCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)Cl)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23
FormulaC15 H12 Cl N3 O3 S
Name4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
ChEMBLCHEMBL3798446
DrugBank
ZINCZINC000653854573
PDB chain5ll9 Chain B 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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PDB5ll9 Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H91 H93 H117 S130 L197 T198 T199 P201
Binding residue
(residue number reindexed from 1)		H89 H91 H115 S128 L195 T196 T197 P199
Annotation score1
Binding affinityBindingDB: Kd=833nM,kon=380000M-1-s-1,koff=0.17s-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:5ll9, PDBe:5ll9, PDBj:5ll9
PDBsum5ll9
PubMed
UniProtO43570|CAH12_HUMAN Carbonic anhydrase 12 (Gene Name=CA12)

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