Structure of PDB 5hq6 Chain A Binding Site BS01

Receptor Information
>5hq6 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID64R
InChIInChI=1S/C10H11NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7H,1-2H3,(H,11,12)/t7-/m1/s1
InChIKeyAUNQUXZPFSCXMN-SSDOTTSWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(C)ccc2c1NC(C(O2)C)=O
OpenEye OEToolkits 2.0.4Cc1ccc2c(c1)NC(=O)C(O2)C
CACTVS 3.385C[CH]1Oc2ccc(C)cc2NC1=O
CACTVS 3.385C[C@H]1Oc2ccc(C)cc2NC1=O
OpenEye OEToolkits 2.0.4Cc1ccc2c(c1)NC(=O)[C@H](O2)C
FormulaC10 H11 N O2
Name(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
ChEMBL
DrugBank
ZINCZINC000004670166
PDB chain5hq6 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]
PDB5hq6 Crystal structure of fragment bound with Brd4
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L92 I146
Binding residue
(residue number reindexed from 1)		L51 I105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5hq6, PDBe:5hq6, PDBj:5hq6
PDBsum5hq6
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]