Structure of PDB 6e6j Chain A Binding Site BS01

Receptor Information

>6e6j Chain A (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 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	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 P371 V376 D377 L381 N429 V435
Binding residue (residue number reindexed from 1)	W25 P26 V31 D32 L36 N84 V90
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.10,IC50=8nM 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)

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