Structure of PDB 6tq1 Chain CCC Binding Site BS01

Receptor Information
>6tq1 Chain CCC (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGT
IKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQ
KVASMPQ
Ligand information
Ligand IDNUH
InChIInChI=1S/C13H13NO2/c1-14-9-11(6-7-13(14)15)10-4-3-5-12(8-10)16-2/h3-9H,1-2H3
InChIKeyWBOQDJCUHPQCRG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(C=CC1=O)c2cccc(c2)OC
CACTVS 3.385COc1cccc(c1)C2=CN(C)C(=O)C=C2
FormulaC13 H13 N O2
Name5-(3-methoxyphenyl)-1-methyl-pyridin-2-one;
5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
ChEMBLCHEMBL4452292
DrugBank
ZINC
PDB chain6tq1 Chain CCC Residue 302 [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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PDB6tq1 Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W97 P98 Q101 V103 L108 N156 I162
Binding residue
(residue number reindexed from 1)		W22 P23 Q26 V28 L33 N81 I87
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6tq1, PDBe:6tq1, PDBj:6tq1
PDBsum6tq1
PubMed31904959
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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