Structure of PDB 5vzs Chain B Binding Site BS01

Receptor Information

>5vzs Chain B (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

STNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE

Ligand information

Ligand ID

9U4

InChI

InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)

InChIKey

CQCWHSDMJBAGDC-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CNC(=O)N1CCc2n(nc(N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F)c2C1)C6CCOCC6
OpenEye OEToolkits 2.0.6	CNC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
ACDLabs 12.01	C1COCCC1n6c2CCN(C(NC)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6

Formula

C27 H33 F2 N7 O2

Name

3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

PDB chain

5vzs Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5vzs GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of CBP/P300
Resolution	1.707 Å
Binding residue (original residue number in PDB)	Q78 W81 P82 F83 L92 N140 I146 M149
Binding residue (residue number reindexed from 1)	Q37 W40 P41 F42 L51 N99 I105 M108
Annotation score	1
Binding affinity	BindingDB: IC50=5100nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5vzs, PDBe:5vzs, PDBj:5vzs
PDBsum	5vzs
PubMed
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]