Structure of PDB 5n49 Chain B Binding Site BS01

Receptor Information
>5n49 Chain B (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMELRLTELTRLLRSVLDQLQDKDPARIFAQPVSLKEVPDYLDHIKHPMD
FATMRKRLEAQGYKNLHEFEEDFDLIIDNCMKYNARDTVFYRAAVRLRDQ
GGVVLRQARREVDS
Ligand information
Ligand ID8LW
InChIInChI=1S/C22H17N3O3/c1-12-10-17-18(24(3)22(28)23(17)2)11-16(12)25-20(26)14-8-4-6-13-7-5-9-15(19(13)14)21(25)27/h4-11H,1-3H3
InChIKeyWNTOXMAGPDYDCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1N3C(=O)c4cccc5c4c(ccc5)C3=O)N(C(=O)N2C)C
FormulaC22 H17 N3 O3
Name2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
ChEMBLCHEMBL4098824
DrugBank
ZINC
PDB chain5n49 Chain B Residue 701 [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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PDB5n49 Benzoisoquinolinediones as Potent and Selective Inhibitors of BRPF2 and TAF1/TAF1L Bromodomains.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		R585 I586 Q589 V591 S592 Y641 N642 F648
Binding residue
(residue number reindexed from 1)		R27 I28 Q31 V33 S34 Y83 N84 F90
Annotation score1
Binding affinityMOAD: ic50=450nM
PDBbind-CN: -logKd/Ki=6.33,IC50=470nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5n49, PDBe:5n49, PDBj:5n49
PDBsum5n49
PubMed28402630
UniProtO95696|BRD1_HUMAN Bromodomain-containing protein 1 (Gene Name=BRD1)

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