Structure of PDB 8fta Chain A Binding Site BS01

Receptor Information
>8fta Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSPAYLKEILEQLLEAIVVATNPSGRLISELFQKLPSKVQYPDYYAIIK
EPIDLKTIAQRIQNGSYKSIHAMAKDIDLLAKNAKTYNEPGSQVFKDANS
IKKIFYMKKAEIEHHE
Ligand information
Ligand IDY8X
InChIInChI=1S/C15H13ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m0/s1
InChIKeyOBDBCXGMLSMARG-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)[C@H]2Nc3cccc(c3C(=O)N2)Cl
CACTVS 3.385Cc1cccc(c1)[C@@H]2NC(=O)c3c(Cl)cccc3N2
ACDLabs 12.01Cc1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2Nc3cccc(c3C(=O)N2)Cl
CACTVS 3.385Cc1cccc(c1)[CH]2NC(=O)c3c(Cl)cccc3N2
FormulaC15 H13 Cl N2 O
Name(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain8fta Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fta Crystal Structure of the second bromodomain of human Polybromo-1 (PB1) in complex with compound 16
Resolution1.78 Å
Binding residue
(original residue number in PDB)		L207 F208 K210 P212 Y217 Y220 L255 A259 N263
Binding residue
(residue number reindexed from 1)		L32 F33 K35 P37 Y42 Y45 L80 A84 N88
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:8fta, PDBe:8fta, PDBj:8fta
PDBsum8fta
PubMed
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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