Structure of PDB 7c2z Chain A Binding Site BS01

Receptor Information
>7c2z Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDSQH
InChIInChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H
InChIKeyARYCMKPCDNHQCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=CC(=O)c3ccc(c(c3O2)O)O)O)O
FormulaC15 H10 O6
Name2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one;
3',4',7,8-Tetrahydroxyflavone
ChEMBLCHEMBL222541
DrugBank
ZINCZINC000000057844
PDB chain7c2z Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7c2z Discovery of the natural product 3',4',7,8-tetrahydroxyflavone as a novel and potent selective BRD4 bromodomain 2 inhibitor.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		P40 V45 L50 N98 I104
Binding residue
(residue number reindexed from 1)		P40 V45 L50 N98 I104
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7c2z, PDBe:7c2z, PDBj:7c2z
PDBsum7c2z
PubMed33820450
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]