Structure of PDB 5hrx Chain A Binding Site BS01

Receptor Information
>5hrx Chain A (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKP
MDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLH
KVLLETRRDL
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 A Residue 803 [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)		I30 F31 L34 Y43 M51 A82
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:5hrx, PDBe:5hrx, PDBj:5hrx
PDBsum5hrx
PubMed27617704
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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