Structure of PDB 5dfc Chain A Binding Site BS01

Receptor Information
>5dfc 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]
LSEQLKHCNGILKELLSKKHAAYAFPFYKPVDASALGLHDYHDIIKHPMD
LSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDV
FEFRYAKMP
Ligand information
Ligand IDEAM
InChIInChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
InChIKeyAAAQFGUYHFJNHI-SFHVURJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC(=O)NCC)cc4
OpenEye OEToolkits 1.7.0CCNC(=O)CC1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
OpenEye OEToolkits 1.7.0CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
CACTVS 3.370CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
CACTVS 3.370CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
FormulaC22 H22 Cl N5 O2
Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
ChEMBLCHEMBL1232461
DrugBankDB16239
ZINCZINC000058655571
PDB chain5dfc Chain A Residue 503 [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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PDB5dfc New Synthetic Routes to Triazolo-benzodiazepine Analogues: Expanding the Scope of the Bump-and-Hole Approach for Selective Bromo and Extra-Terminal (BET) Bromodomain Inhibition.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		P371 L383 N429 V435 M438
Binding residue
(residue number reindexed from 1)		P26 L38 N84 V90 M93
Annotation score1
Binding affinityBindingDB: IC50=32.5nM,Ki=74nM,Kd=100nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dfc, PDBe:5dfc, PDBj:5dfc
PDBsum5dfc
PubMed26367539
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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