Structure of PDB 7nc4 Chain A Binding Site BS02

Receptor Information
>7nc4 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSYEA
CMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKHDV
GSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETGDE
HPSMNRLTDALYMVRFKGTKAQFSCFNPKSLLPASRHYWTYPGSLTTPPL
SESVTWIVLREPISISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPLKG
RVVKASFRA
Ligand information
Ligand IDU7Z
InChIInChI=1S/C18H18ClN3O4S/c19-16-4-2-1-3-15(16)18(24)22-11-9-21(10-12-22)17(23)13-5-7-14(8-6-13)27(20,25)26/h1-8H,9-12H2,(H2,20,25,26)
InChIKeyZWAGEDFCAJXKDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N)Cl
FormulaC18 H18 Cl N3 O4 S
Name4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide;
4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative
ChEMBLCHEMBL4632436
DrugBank
ZINC
PDB chain7nc4 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nc4 Design, synthesis and biochemical evaluation of novel carbonic anhydrase inhibitors triggered by structural knowledge on hCA VII.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q92 H94 H119 V121 G132 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		Q89 H91 H116 V118 G129 L195 T196 T197 P199
Annotation score1
Binding affinityBindingDB: Ki=2.9nM
Enzymatic activity
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
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Biological Process
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Cellular Component
External links
PDB RCSB:7nc4, PDBe:7nc4, PDBj:7nc4
PDBsum7nc4
PubMed34216985
UniProtP43166|CAH7_HUMAN Carbonic anhydrase 7 (Gene Name=CA7)

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