Structure of PDB 5fh8 Chain C Binding Site BS01

Receptor Information
>5fh8 Chain C (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKP
MDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLH
KVLLETRRD
Ligand information
Ligand ID5XK
InChIInChI=1S/C17H19ClN2O/c1-3-11(4-2)10-12-8-9-20-14-7-5-6-13(18)15(14)17(21)19-16(12)20/h5-9,11H,3-4,10H2,1-2H3,(H,19,21)
InChIKeyJCTQQDJVUAOWPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)Cc1ccn2c1NC(=O)c3c(Cl)cccc23
OpenEye OEToolkits 2.0.4CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl
FormulaC17 H19 Cl N2 O
Name6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one
ChEMBL
DrugBank
ZINCZINC000584905240
PDB chain5fh8 Chain C Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fh8 Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I683 F684 L687 Y696 M731 A735 N739 I745
Binding residue
(residue number reindexed from 1)		I30 F31 L34 Y43 M78 A82 N86 I92
Annotation score1
Binding affinityMOAD: Kd=170nM
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:5fh8, PDBe:5fh8, PDBj:5fh8
PDBsum5fh8
PubMed27119626
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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