Structure of PDB 7qob Chain BBB Binding Site BS02

Receptor Information
>7qob Chain BBB (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNPA
TAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEHG
SEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEAN
PKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPLY
ESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKGR
TVRASF
Ligand information
Ligand IDE7I
InChIInChI=1S/C7H6OSe/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyCPPIWWONXCQFEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[SeH]C(=O)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)[SeH]
FormulaC7 H6 O Se
Namebenzoselenoate
ChEMBL
DrugBank
ZINC
PDB chain7qob Chain BBB Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qob Benzoselenoates: A novel class of carbonic anhydrase inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H94 H119 L198 T199 H200
Binding residue
(residue number reindexed from 1)		H90 H115 L194 T195 H196
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064 arylesterase activity
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7qob, PDBe:7qob, PDBj:7qob
PDBsum7qob
PubMed35344894
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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