Structure of PDB 7zg2 Chain AAA Binding Site BS01

Receptor Information
>7zg2 Chain AAA (length=129) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDA
VKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIY
NKPGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID8WS
InChIInChI=1S/C11H21N3O3/c1-8(15)13-7-5-4-6-10(11(17)12-3)14-9(2)16/h10H,4-7H2,1-3H3,(H,12,17)(H,13,15)(H,14,16)/t10-/m0/s1
InChIKeyRWBIXQSLRNBRKV-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](CCCCNC(C)=O)NC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)NCCCC[C@@H](C(=O)NC)NC(=O)C
OpenEye OEToolkits 1.7.6CC(=O)NCCCCC(C(=O)NC)NC(=O)C
CACTVS 3.385CNC(=O)[C@H](CCCCNC(C)=O)NC(C)=O
FormulaC11 H21 N3 O3
Name(2S)-2,6-diacetamido-N-methyl-hexanamide
ChEMBL
DrugBank
ZINCZINC000056870888
PDB chain7zg2 Chain AAA Residue 204 [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]
PDB7zg2 Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
Resolution1.18 Å
Binding residue
(original residue number in PDB)		V87 L94 N140
Binding residue
(residue number reindexed from 1)		V48 L55 N101
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7zg2, PDBe:7zg2, PDBj:7zg2
PDBsum7zg2
PubMed36367089
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]