Structure of PDB 8r1i Chain A Binding Site BS01

Receptor Information
>8r1i Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYD
QATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDG
QGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSA
KPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPL
LECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKN
RQIKASFK
Ligand information
Ligand IDSBR
InChIInChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1
InChIKeyZFWHOUCRVSOZJE-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3
CACTVS 3.341C[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23
CACTVS 3.341C[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3
OpenEye OEToolkits 1.5.0C[C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2cccc3
FormulaC19 H21 N3 O3 S
Name(R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE
ChEMBL
DrugBankDB02479
ZINCZINC000002547583
PDB chain8r1i Chain A Residue 301 [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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PDB8r1i Microsecond Timescale Conformational Dynamics of a Small-Molecule Ligand within the Active Site of a Protein.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		H94 H119 F130 G131 L197 T198 T199
Binding residue
(residue number reindexed from 1)		H92 H117 F128 G129 L195 T196 T197
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:8r1i, PDBe:8r1i, PDBj:8r1i
PDBsum8r1i
PubMed37974542
UniProtP00918|CAH2_HUMAN Carbonic anhydrase 2 (Gene Name=CA2)

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