Structure of PDB 5cub Chain A Binding Site BS01

Receptor Information
>5cub Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTFK
Ligand information
Ligand ID54V
InChIInChI=1S/C14H20N2O2/c1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2/h3-6H,7-11H2,1-2H3
InChIKeyMEYCYFIWDAQKQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N1(CCN(CC1)C)Cc2ccc(cc2)C(=O)OC
CACTVS 3.385COC(=O)c1ccc(CN2CCN(C)CC2)cc1
OpenEye OEToolkits 1.9.2CN1CCN(CC1)Cc2ccc(cc2)C(=O)OC
FormulaC14 H20 N2 O2
Namemethyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
ChEMBL
DrugBank
ZINCZINC000020230861
PDB chain5cub Chain A Residue 2001 [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]
PDB5cub Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with 314268-40-1 (SGC - Diamond I04-1 fragment screening)
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V1893 N1944 I1950
Binding residue
(residue number reindexed from 1)		V38 N89 I95
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5cub, PDBe:5cub, PDBj:5cub
PDBsum5cub
PubMed
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

[Back to BioLiP]