Structure of PDB 5i80 Chain A Binding Site BS01

Receptor Information
>5i80 Chain A (length=126) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand ID67B
InChIInChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3
InChIKeyYHMNROQTPUKNLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]ccc23
OpenEye OEToolkits 2.0.4CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
ACDLabs 12.01c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3
FormulaC17 H17 N3 O2
NameN,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
ChEMBLCHEMBL4436408
DrugBank
ZINCZINC000584905333
PDB chain5i80 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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PDB5i80 Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
Resolution1.4501 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 N99 I105
Annotation score1
Binding affinityMOAD: Kd=62nM
PDBbind-CN: -logKd/Ki=7.21,Kd=62nM
BindingDB: IC50=92nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5i80, PDBe:5i80, PDBj:5i80
PDBsum5i80
PubMed27219867
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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