Structure of PDB 6ony Chain A Binding Site BS01

Receptor Information

>6ony Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMD
MGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKI
FLQKVASMPQEEQE

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

6ony 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	6ony Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Resolution	1.98 Å
Binding residue (original residue number in PDB)	W97 P98 V103 D104 L108 L110 N156 I162
Binding residue (residue number reindexed from 1)	W25 P26 V31 D32 L36 L38 N84 I90
Annotation score	1
Binding affinity	BindingDB: Ki=4.6nM

Enzymatic activity

Enzyme Commision number

External links

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

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