Structure of PDB 5ii2 Chain A Binding Site BS01

Receptor Information
>5ii2 Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIK
KPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALV
LHKVLLETRRDLEGD
Ligand information
Ligand IDLU2
InChIInChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
InChIKeyIQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O
ACDLabs 12.01O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O6
Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one;
Luteolin
ChEMBLCHEMBL151
DrugBankDB15584
ZINCZINC000018185774
PDB chain5ii2 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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PDB5ii2 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.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I683 F684 L687 P688 Y696 D705 M731 A735 I745
Binding residue
(residue number reindexed from 1)		I32 F33 L36 P37 Y45 D54 M80 A84 I94
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.89,Kd=12.9uM
BindingDB: Kd=12900nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006338 chromatin remodeling
Cellular Component
GO:0016586 RSC-type complex

View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:5ii2, PDBe:5ii2, PDBj:5ii2
PDBsum5ii2
PubMed27617704
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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