Structure of PDB 5hrw Chain B Binding Site BS01

Receptor Information
>5hrw Chain B (length=108) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPM
DMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHK
VLLETRRD
Ligand information
Ligand ID64E
InChIInChI=1S/C13H12N2O2/c1-2-5-10-11-8-6-3-4-7-9(8)13(16)17-12(11)15-14-10/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKeyURRDWILHXUGXPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCc1c-2c([nH]n1)OC(=O)c3c2cccc3
CACTVS 3.385CCCc1n[nH]c2OC(=O)c3ccccc3c12
ACDLabs 12.01c12c(nnc1OC(c3c2cccc3)=O)CCC
FormulaC13 H12 N2 O2
Name1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
ChEMBLCHEMBL3904183
DrugBank
ZINCZINC000584905317
PDB chain5hrw Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hrw Discovery and Optimization of a Selective Ligand for the Switch/Sucrose Nonfermenting-Related Bromodomains of Polybromo Protein-1 by the Use of Virtual Screening and Hydration Analysis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I683 F684 L687 Y696 M704 A735 I745
Binding residue
(residue number reindexed from 1)		I29 F30 L33 Y42 M50 A81 I91
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006338 chromatin remodeling
Cellular Component
GO:0016586 RSC-type complex

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Biological Process
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Cellular Component
External links
PDB RCSB:5hrw, PDBe:5hrw, PDBj:5hrw
PDBsum5hrw
PubMed27617704
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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