Structure of PDB 5jeg Chain B Binding Site BS03

Receptor Information
>5jeg Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSY
DQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLD
GQGSEHTVDKKKYAAELHLIHWNTKYGDFGKAVQQPDGLAVLGIFLKVGS
AKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPP
LLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLK
NRQIKASFK
Ligand information
Ligand IDEVF
InChIInChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)
InChIKeySDYMYAFSQACTQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)nc(s2)S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1sc2ccccc2n1
ACDLabs 12.01O=S(=O)(c1nc2ccccc2s1)N
FormulaC7 H6 N2 O2 S2
Name1,3-benzothiazole-2-sulfonamide
ChEMBLCHEMBL168552
DrugBank
ZINCZINC000001847418
PDB chain5jeg Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jeg Water-Restructuring Mutations Can Reverse the Thermodynamic Signature of Ligand Binding to Human Carbonic Anhydrase.
Resolution1.19 Å
Binding residue
(original residue number in PDB)		H4 W5 N11 H15 W16 D19
Binding residue
(residue number reindexed from 1)		H3 W4 N10 H14 W15 D18
Annotation score1
Binding affinityBindingDB: Ki=30nM
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:5jeg, PDBe:5jeg, PDBj:5jeg
PDBsum5jeg
PubMed28252841
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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