Structure of PDB 6swn Chain AAA Binding Site BS01

Receptor Information

>6swn Chain AAA (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT

Ligand information

Ligand ID

LWB

InChI

InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1

InChIKey

ZORLJXWXFABTPZ-CTNGQTDRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2cc3c(cc2OCC4CCNC4)c5c(cn3)nc(n5C(C)c6ccccc6)COC
CACTVS 3.385	COCc1nc2cnc3cc(c(OC[CH]4CCNC4)cc3c2n1[CH](C)c5ccccc5)c6c(C)onc6C
CACTVS 3.385	COCc1nc2cnc3cc(c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c5ccccc5)c6c(C)onc6C
OpenEye OEToolkits 2.0.7	Cc1c(c(on1)C)c2cc3c(cc2OC[C@H]4CCNC4)c5c(cn3)nc(n5[C@H](C)c6ccccc6)COC

Formula

C30 H33 N5 O3

Name

4-[2-(methoxymethyl)-1-[(1~{R})-1-phenylethyl]-8-[[(3~{S})-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole

PDB chain

6swn Chain AAA 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	6swn Selective targeting of BD1 and BD2 of the BET proteins in cancer and immunoinflammation.
Resolution	1.28 Å
Binding residue (original residue number in PDB)	W81 F83 L92 Y139 N140 I146
Binding residue (residue number reindexed from 1)	W40 F42 L51 Y98 N99 I105
Annotation score	1
Binding affinity	BindingDB: Kd=1259nM,IC50=50nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6swn, PDBe:6swn, PDBj:6swn
PDBsum	6swn
PubMed	32193360
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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