Structure of PDB 5lrq Chain A Binding Site BS01

Receptor Information

>5lrq Chain A (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKAQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINE

Ligand information

Ligand ID

4WG

InChI

InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)

InChIKey

QAPAJIZPZGWAND-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	C(Oc1c(ccc(c1)N2CCC(O)CC2)Nc5nc4N(c3ccccc3C(=O)N(C)c4cn5)C)C
CACTVS 3.385	CCOc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c3n2)N5CCC(O)CC5
OpenEye OEToolkits 1.9.2	CCOc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C)N5CCC(CC5)O

Formula

C26 H30 N6 O3

Name

2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

PDB chain

5lrq Chain A Residue 201 [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	5lrq Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	W81 P82 Q85 L94 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 Q44 L53 N99 I105
Annotation score	1
Binding affinity	BindingDB: Kd=1600nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5lrq, PDBe:5lrq, PDBj:5lrq
PDBsum	5lrq
PubMed	31212132
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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