Structure of PDB 8cdz Chain BBB Binding Site BS02

Receptor Information
>8cdz Chain BBB (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNP
ATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEH
GSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEA
NPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPL
YESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKG
RTVRASF
Ligand information
Ligand IDU7M
InChIInChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-9-4-6-10(7-5-9)18(12,16)17/h4-7H,2-3,8H2,1H3,(H2,12,16,17)(H2,13,14,15)
InChIKeyKRWAZLNUJVEUNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)N
CACTVS 3.385CCCCNC(=O)Nc1ccc(cc1)[S](N)(=O)=O
FormulaC11 H17 N3 O3 S
Name1-butyl-3-(4-sulfamoylphenyl)urea;
4-(3-butylureido)benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8cdz Chain BBB Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8cdz human carbonic anhydrase I complexed with 4-(3-butylureido)benzenesulfonamide
Resolution1.44 Å
Binding residue
(original residue number in PDB)		Q92 H94 H119 L198 T199 H200 W209
Binding residue
(residue number reindexed from 1)		Q89 H91 H116 L195 T196 H197 W206
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:8cdz, PDBe:8cdz, PDBj:8cdz
PDBsum8cdz
PubMed38067512
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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