Structure of PDB 5vzs Chain A Binding Site BS01

Receptor Information

>5vzs Chain A (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 A Residue 202 [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	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)	W81 F83 L92 L94 Y97 Y139 N140
Binding residue (residue number reindexed from 1)	W40 F42 L51 L53 Y56 Y98 N99
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)

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