Structure of PDB 6zr9 Chain A Binding Site BS02

Receptor Information
>6zr9 Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEAC
MSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDVG
SEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDEH
PSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPLS
ESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKGR
VVKASFRA
Ligand information
Ligand IDQOZ
InChIInChI=1S/C25H28N4O3S/c26-33(31,32)23-13-11-22(12-14-23)27-24(30)19-28-15-17-29(18-16-28)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2,(H,27,30)(H2,26,31,32)
InChIKeyMZCJQCUNQFZSCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CC(=O)Nc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1
FormulaC25 H28 N4 O3 S
Name2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
ChEMBLCHEMBL4091108
DrugBank
ZINC
PDB chain6zr9 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6zr9 The crystal structures of 2-(4-benzhydrylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide in complex with human carbonic anhydrase II and VII provide insights into selective CA inhibitor development
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q92 H94 H119 F131 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		Q88 H90 H115 F127 L194 T195 T196 P198
Annotation score1
Binding affinityBindingDB: Ki=8.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H60 H90 H92 E102 H115 T195
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0032230 positive regulation of synaptic transmission, GABAergic
GO:0032849 positive regulation of cellular pH reduction
GO:0051453 regulation of intracellular pH
GO:0070050 neuron cellular homeostasis
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6zr9, PDBe:6zr9, PDBj:6zr9
PDBsum6zr9
PubMed
UniProtP43166|CAH7_HUMAN Carbonic anhydrase 7 (Gene Name=CA7)

[Back to BioLiP]