Structure of PDB 7aqt Chain A Binding Site BS01

Receptor Information

>7aqt 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]

SEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDM
STIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVF
EMRFAKMPD

Ligand information

Ligand ID

EAM

InChI

InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1

InChIKey

AAAQFGUYHFJNHI-SFHVURJKSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC(=O)NCC)cc4
OpenEye OEToolkits 1.7.0	CCNC(=O)CC1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
OpenEye OEToolkits 1.7.0	CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
CACTVS 3.370	CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
CACTVS 3.370	CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14

Formula

C22 H22 Cl N5 O2

Name

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

PDB chain

7aqt 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	7aqt NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24.
Resolution	N/A
Binding residue (original residue number in PDB)	L38 L40 N86 H90 V92
Binding residue (residue number reindexed from 1)	L35 L37 N83 H87 V89
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:7aqt, PDBe:7aqt, PDBj:7aqt
PDBsum	7aqt
PubMed	35357834
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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