Structure of PDB 5u6v Chain A Binding Site BS01

Receptor Information
>5u6v Chain A (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDL
STVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVF
EFRYAKMPD
Ligand information
Ligand ID7WY
InChIInChI=1S/C22H19ClN6/c1-14-22-19-8-2-15(16-3-9-21(24)25-13-16)12-20(19)28(10-11-29(22)27-26-14)18-6-4-17(23)5-7-18/h2-9,12-13H,10-11H2,1H3,(H2,24,25)
InChIKeyPUTQASIWNBKTDJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c5ccc(cc5)Cl
CACTVS 3.385Cc1nnn2CCN(c3ccc(Cl)cc3)c4cc(ccc4c12)c5ccc(N)nc5
ACDLabs 12.01c42c(c1c(C)nnn1CCN2c3ccc(cc3)Cl)ccc(c4)c5ccc(nc5)N
FormulaC22 H19 Cl N6
Name5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
ChEMBLCHEMBL4168815
DrugBank
ZINC
PDB chain5u6v Chain A Residue 501 [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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PDB5u6v Design, Synthesis, and Biological Activity of 1,2,3-Triazolobenzodiazepine BET Bromodomain Inhibitors.
Resolution1.775 Å
Binding residue
(original residue number in PDB)		W370 P371 F372 V376 H433 V435
Binding residue
(residue number reindexed from 1)		W24 P25 F26 V30 H87 V89
Annotation score1
Binding affinityMOAD: ic50=21nM
PDBbind-CN: -logKd/Ki=7.68,IC50=21nM
BindingDB: Kd=0.130000nM,IC50=21nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5u6v, PDBe:5u6v, PDBj:5u6v
PDBsum5u6v
PubMed29259751
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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