Structure of PDB 6ffe Chain A Binding Site BS01

Receptor Information
>6ffe Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKH
PMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKL
QDVFEFRYAKMPD
Ligand information
Ligand IDD7Q
InChIInChI=1S/C21H22N2O3/c1-14(24)23-19-9-5-4-8-18(19)22(13-20(23)15-10-11-15)12-16-6-2-3-7-17(16)21(25)26/h2-9,15,20H,10-13H2,1H3,(H,25,26)/t20-/m1/s1
InChIKeyPPKDQAUERJXIAY-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N1[CH](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4
CACTVS 3.385CC(=O)N1[C@H](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4
OpenEye OEToolkits 2.0.6CC(=O)N1c2ccccc2N(CC1C3CC3)Cc4ccccc4C(=O)O
OpenEye OEToolkits 2.0.6CC(=O)N1c2ccccc2N(C[C@@H]1C3CC3)Cc4ccccc4C(=O)O
FormulaC21 H22 N2 O3
Name2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6ffe Chain A Residue 505 [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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PDB6ffe Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		W370 P371 L383 Y428 N429 V435 M438
Binding residue
(residue number reindexed from 1)		W28 P29 L41 Y86 N87 V93 M96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.10,IC50=0.79uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6ffe, PDBe:6ffe, PDBj:6ffe
PDBsum6ffe
PubMed29656650
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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