Structure of PDB 8q3u Chain A Binding Site BS02

Receptor Information
>8q3u 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 IDJ8I
InChIInChI=1S/C22H29N3O3S/c1-2-22(26)25(19-6-4-3-5-7-19)20-13-16-24(17-14-20)15-12-18-8-10-21(11-9-18)29(23,27)28/h3-11,20H,2,12-17H2,1H3,(H2,23,27,28)
InChIKeyMEXZVHOUPRKREA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O)=O)c3ccccc3
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccc(cc3)S(=O)(=O)N
FormulaC22 H29 N3 O3 S
Name~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain8q3u 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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PDB8q3u Discovery of a novel series of potent carbonic anhydrase inhibitors with selective affinity for mu Opioid receptor for Safer and long-lasting analgesia.
Resolution1.1 Å
Binding residue
(original residue number in PDB)		H94 H119 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		H91 H116 L195 T196 T197 P199
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8q3u, PDBe:8q3u, PDBj:8q3u
PDBsum8q3u
PubMed37678143
UniProtP43166|CAH7_HUMAN Carbonic anhydrase 7 (Gene Name=CA7)

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