Structure of PDB 4o7a Chain A Binding Site BS01

Receptor Information
>4o7a Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID2RF
InChIInChI=1S/C16H10Cl2N2O3/c17-9-3-1-2-8(6-9)13-14(16(23)20-15(13)22)19-10-4-5-12(21)11(18)7-10/h1-7,21H,(H2,19,20,22,23)
InChIKeyYYGKSMKAYKZSBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2C(Nc1cc(Cl)c(O)cc1)=C(C(=O)N2)c3cccc(Cl)c3
CACTVS 3.385Oc1ccc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)cc1Cl
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)Cl)O
FormulaC16 H10 Cl2 N2 O3
Name3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione
ChEMBLCHEMBL160333
DrugBank
ZINCZINC000014946002
PDB chain4o7a Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4o7a Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		W81 P82 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 L51 N99 I105
Annotation score1
Binding affinityMOAD: ic50=19uM
PDBbind-CN: -logKd/Ki=4.72,IC50=19uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4o7a, PDBe:4o7a, PDBj:4o7a
PDBsum4o7a
PubMed24568369
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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