Structure of PDB 5hrv Chain A Binding Site BS01

Receptor Information
>5hrv Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIK
KPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALV
LHKVLLETRRDLEGD
Ligand information
Ligand ID64C
InChIInChI=1S/C12H10N2O2/c1-2-9-10-7-5-3-4-6-8(7)12(15)16-11(10)14-13-9/h3-6H,2H2,1H3,(H,13,14)
InChIKeyMKAQORNERCMQLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCc1c-2c([nH]n1)OC(=O)c3c2cccc3
CACTVS 3.385CCc1n[nH]c2OC(=O)c3ccccc3c12
ACDLabs 12.01c21c(nnc1OC(c3c2cccc3)=O)CC
FormulaC12 H10 N2 O2
Name1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one
ChEMBLCHEMBL3966713
DrugBank
ZINCZINC000584905276
PDB chain5hrv Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hrv 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.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I683 F684 L687 Y696 M704 D705 M731 A735
Binding residue
(residue number reindexed from 1)		I32 F33 L36 Y45 M53 D54 M80 A84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.29,Kd=5.1uM
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:5hrv, PDBe:5hrv, PDBj:5hrv
PDBsum5hrv
PubMed27617704
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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