Structure of PDB 4q0n Chain H Binding Site BS01

Receptor Information
>4q0n Chain H (length=111) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKK
PMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVL
HKVLLETRRDL
Ligand information
Ligand ID2XD
InChIInChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+
InChIKeyJCKBNTULKLTRHY-SOFGYWHQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccccc1C(=O)C=CN2CCc3c[nH]nc3C2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)/C=C/N2CCc3c[nH]nc3C2)O
CACTVS 3.385Oc1ccccc1C(=O)/C=C/N2CCc3c[nH]nc3C2
ACDLabs 12.01O=C(c1ccccc1O)\C=C\N3CCc2cnnc2C3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C=CN2CCc3c[nH]nc3C2)O
FormulaC15 H15 N3 O2
Name(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
ChEMBLCHEMBL3817933
DrugBank
ZINCZINC000098208347
PDB chain4q0n Chain H Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q0n Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand
Resolution1.78 Å
Binding residue
(original residue number in PDB)		I651 L655 Y664 M672 M699 A703
Binding residue
(residue number reindexed from 1)		I31 L35 Y44 M52 M79 A83
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:4q0n, PDBe:4q0n, PDBj:4q0n
PDBsum4q0n
PubMed
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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