Structure of PDB 5hrx Chain B Binding Site BS01

Receptor Information
>5hrx 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 ID64F
InChIInChI=1S/C14H14N2O2/c1-2-3-8-11-12-9-6-4-5-7-10(9)14(17)18-13(12)16-15-11/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKeyYKYPXFBQABKRKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCc1n[nH]c2OC(=O)c3ccccc3c12
ACDLabs 12.01c12c(nnc1OC(c3c2cccc3)=O)CCCC
OpenEye OEToolkits 2.0.4CCCCc1c-2c([nH]n1)OC(=O)c3c2cccc3
FormulaC14 H14 N2 O2
Name1-butylisochromeno[3,4-c]pyrazol-5(3H)-one
ChEMBLCHEMBL3927964
DrugBank
ZINCZINC000584905335
PDB chain5hrx 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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PDB5hrx 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.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		I683 F684 L687 Y696 M704 A735
Binding residue
(residue number reindexed from 1)		I29 F30 L33 Y42 M50 A81
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:5hrx, PDBe:5hrx, PDBj:5hrx
PDBsum5hrx
PubMed27617704
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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