Structure of PDB 4pq7 Chain A Binding Site BS03

Receptor Information
>4pq7 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSV
SYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGS
LDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKV
GSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTT
PPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQP
LKNRQIKASF
Ligand information
Ligand IDIL3
InChIInChI=1S/C11H14N2O3S/c1-2-3-8-16-11-6-4-10(5-7-11)9-13-17(12,14)15/h4-7,13H,8-9H2,1H3,(H2,12,14,15)
InChIKeyYCDIYRUTYILYGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC#CCOc1ccc(CN[S](N)(=O)=O)cc1
OpenEye OEToolkits 1.7.6CC#CCOc1ccc(cc1)CNS(=O)(=O)N
FormulaC11 H14 N2 O3 S
Name1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene
ChEMBL
DrugBank
ZINCZINC000213030024
PDB chain4pq7 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

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PDB4pq7 Hydrophobic substituents of the phenylmethylsulfamide moiety can be used for the development of new selective carbonic anhydrase inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H4 H10 H15 W16 D19
Binding residue
(residue number reindexed from 1)		H5 H11 H16 W17 D20
Annotation score1
Binding affinityMOAD: Ki=9.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) H64 H94 H96 E106 H119 T199
Catalytic site (residue number reindexed from 1) H65 H95 H97 E107 H120 T199
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:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0002009 morphogenesis of an epithelium
GO:0006730 one-carbon metabolic process
GO:0015670 carbon dioxide transport
GO:0032230 positive regulation of synaptic transmission, GABAergic
GO:0032849 positive regulation of cellular pH reduction
GO:0038166 angiotensin-activated signaling pathway
GO:0044070 regulation of monoatomic anion transport
GO:0046903 secretion
GO:0051453 regulation of intracellular pH
GO:0070050 neuron cellular homeostasis
GO:2001150 positive regulation of dipeptide transmembrane transport
GO:2001225 regulation of chloride transport
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0043209 myelin sheath
GO:0045177 apical part of cell
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:4pq7, PDBe:4pq7, PDBj:4pq7
PDBsum4pq7
PubMed25258712
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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