Structure of PDB 7p1a Chain A Binding Site BS02

Receptor Information
>7p1a 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 ID4IQ
InChIInChI=1S/C19H25N3O4S2/c1-16-2-4-18(5-3-16)14-21-12-13-27(23,24)22(15-21)11-10-17-6-8-19(9-7-17)28(20,25)26/h2-9H,10-15H2,1H3,(H2,20,25,26)
InChIKeyRGMYFIVOQGMVRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN2CCS(=O)(=O)N(C2)CCc3ccc(cc3)S(=O)(=O)N
FormulaC19 H25 N3 O4 S2
Name4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
ChEMBLCHEMBL4870611
DrugBank
ZINC
PDB chain7p1a 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

[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]
PDB7p1a Sultam based Carbonic Anhydrase VII inhibitors for the management of neuropathic pain.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		H64 H94 H119 F131 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		H60 H90 H115 F127 L194 T195 T196 P198
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7p1a, PDBe:7p1a, PDBj:7p1a
PDBsum7p1a
PubMed34731762
UniProtP43166|CAH7_HUMAN Carbonic anhydrase 7 (Gene Name=CA7)

[Back to BioLiP]