Structure of PDB 8cr0 Chain X Binding Site BS02

Receptor Information
>8cr0 Chain X (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQA
TSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQG
SEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKP
GLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLE
CVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQ
IKASFK
Ligand information
Ligand IDVI6
InChIInChI=1S/C16H14BFN3O4/c18-12-2-5-15(6-3-12)24-10-13-8-21(20-19-13)14-4-1-11-9-25-17(22,23)16(11)7-14/h1-8,22-23H,9-10H2
InChIKeyWKHJFJHPQIUSQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[B]1(O)OCc2ccc(cc12)n3cc(COc4ccc(F)cc4)nn3
OpenEye OEToolkits 2.0.7B1(c2cc(ccc2CO1)n3cc(nn3)COc4ccc(cc4)F)(O)O
FormulaC16 H14 B F N3 O4
Name1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-4-[(4-fluoranylphenoxy)methyl]-1,2,3-triazole
ChEMBL
DrugBank
ZINC
PDB chain8cr0 Chain X Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cr0 6-Substituted Triazolyl Benzoxaboroles as Selective Carbonic Anhydrase Inhibitors: In Silico Design, Synthesis, and X-ray Crystallography.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		H94 H96 H119 V121 F131 V135 L198 T199 T200 P202
Binding residue
(residue number reindexed from 1)		H90 H92 H115 V117 F126 V130 L193 T194 T195 P197
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: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:8cr0, PDBe:8cr0, PDBj:8cr0
PDBsum8cr0
PubMed37283561
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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