Structure of PDB 7rrf Chain A Binding Site BS01

Receptor Information
>7rrf Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQ
ATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQ
GSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAK
PGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLA
ECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNR
QIKASFK
Ligand information
Ligand ID6IV
InChIInChI=1S/C17H20N4O9S/c22-7-11-13(23)14(24)15(25)17(30-11)29-4-3-8-6-21(20-18-8)9-1-2-10-12(5-9)31(27,28)19-16(10)26/h1-2,5-6,11,13-15,17,22-25H,3-4,7H2,(H,19,26)/t11-,13+,14-,15-,17-/m0/s1
InChIKeyXACYLYKJMUQKEJ-JJPKOIDZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1C(O)C(O)C(CO)OC1OCCc1cn(nn1)c1ccc2c(c1)S(=O)(=O)NC2=O
CACTVS 3.385OC[CH]1O[CH](OCCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@@H]1O[C@H](OCCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc2c(cc1n3cc(nn3)CCO[C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)S(=O)(=O)NC2=O
OpenEye OEToolkits 2.0.7c1cc2c(cc1n3cc(nn3)CCOC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O
FormulaC17 H20 N4 O9 S
Name2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside
ChEMBL
DrugBank
ZINC
PDB chain7rrf Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rrf Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Q67 L91 H94 H96 H119 V121 V131 L198 T199 T200
Binding residue
(residue number reindexed from 1)		Q64 L88 H91 H93 H116 V118 V127 L194 T195 T196
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:7rrf, PDBe:7rrf, PDBj:7rrf
PDBsum7rrf
PubMed
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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