Structure of PDB 6e6j Chain E Binding Site BS01

Receptor Information

>6e6j Chain E (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

HMEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMD
LSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDV
FEFRYAKMP

Ligand information

Ligand ID

HWV

InChI

InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)

InChIKey

OEDSFMUSNZDJFD-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CCNC(=O)c1cc2c([nH]1)C(=O)N(C=C2c3cc(ccc3Oc4c(cc(cc4C)F)C)C(C)(C)O)C
ACDLabs 12.01	N2(C)C=C(c1cc(C(NCC)=O)nc1C2=O)c3cc(C(C)(O)C)ccc3Oc4c(cc(F)cc4C)C
CACTVS 3.385	CCNC(=O)c1[nH]c2C(=O)N(C)C=C(c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O)c2c1

Formula

C28 H30 F N3 O4

Name

N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

PDB chain

6e6j Chain E Residue 501 [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	6e6j Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Resolution	2.44 Å
Binding residue (original residue number in PDB)	W370 V376 D377 L381 Y428 N429 H433 V435
Binding residue (residue number reindexed from 1)	W25 V31 D32 L36 Y83 N84 H88 V90
Annotation score	1
Binding affinity	BindingDB: Ki=4.6nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6e6j, PDBe:6e6j, PDBj:6e6j
PDBsum	6e6j
PubMed	31969702
UniProt	P25440\|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

[Back to BioLiP]