Structure of PDB 6ddj Chain A Binding Site BS01

Receptor Information

>6ddj Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GSHMQDPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDII
KHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMAR
KLQDVFEFRYAKMPD

Ligand information

Ligand ID

G7V

InChI

InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1

InChIKey

DFHREBKXJWXHKG-LHSJRXKWSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.6	C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N
CACTVS 3.385	C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
CACTVS 3.385	C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
ACDLabs 12.01	c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4

Formula

C22 H21 N5 O

Name

4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile

PDB chain

6ddj Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6ddj Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Resolution	1.05 Å
Binding residue (original residue number in PDB)	W370 P371 N429 H433 V435
Binding residue (residue number reindexed from 1)	W30 P31 N89 H93 V95
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6ddj, PDBe:6ddj, PDBj:6ddj
PDBsum	6ddj
PubMed	32651255
UniProt	P25440\|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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