Structure of PDB 3mdz Chain A Binding Site BS02

Receptor Information
>3mdz 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]
MHGWGYGQDDGPSHWHKLYPIAQGDRQSPINIISSQAVYSPSLQPLELSY
EACMSLSITNNGHSVQVDFNDSDDRTVVTGGPLEGPYRLKQFHFHWGKKH
DVGSEHTVDGKSFPSELHLVHWNAKKYSTFGEAASAPDGLAVVGVFLETG
DEHPSMNRLTDALYMVRFKGTKAQFSCFNPKCLLPASRHYWTYPGSLTTP
PLSESVTWIVLREPICISERQMGKFRSLLFTSEDDERIHMVNNFRPPQPL
KGRVVKASF
Ligand information
Ligand IDEZL
InChIInChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
InChIKeyOUZWUKMCLIBBOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOc1ccc2nc(sc2c1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1nc2ccc(OCC)cc2s1)N
OpenEye OEToolkits 1.5.0CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
FormulaC9 H10 N2 O3 S2
Name6-ethoxy-1,3-benzothiazole-2-sulfonamide;
Ethoxzolamide
ChEMBLCHEMBL18
DrugBankDB00311
ZINCZINC000000056721
PDB chain3mdz Chain A Residue 264 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mdz Crystal Structure of Human Carbonic Anhydrase VII [isoform 1], CA7
Resolution2.32 Å
Binding residue
(original residue number in PDB)		H96 V123 L200 T201 T202
Binding residue
(residue number reindexed from 1)		H93 V120 L197 T198 T199
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.10,Ki=0.8nM
BindingDB: Ki=0.8nM,Kd=0.710000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H66 H96 H98 E108 H121 T201
Catalytic site (residue number reindexed from 1) H63 H93 H95 E105 H118 T198
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:3mdz, PDBe:3mdz, PDBj:3mdz
PDBsum3mdz
PubMed
UniProtP43166|CAH7_HUMAN Carbonic anhydrase 7 (Gene Name=CA7)

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