Structure of PDB 4nrb Chain A Binding Site BS01

Receptor Information
>4nrb Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVI
KKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGH
NMRKYFEKKWTDTF
Ligand information
Ligand ID2LX
InChIInChI=1S/C13H17NO3/c1-14-13(15)11-4-2-3-5-12(11)17-10-6-8-16-9-7-10/h2-5,10H,6-9H2,1H3,(H,14,15)
InChIKeyWZBIMVSWUWZIHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2c(OC1CCOCC1)cccc2)NC
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CNC(=O)c1ccccc1OC2CCOCC2
FormulaC13 H17 N O3
NameN-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide
ChEMBLCHEMBL3110243
DrugBank
ZINCZINC000013466605
PDB chain4nrb 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

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PDB4nrb Targeting low-druggability bromodomains: fragment based screening and inhibitor design against the BAZ2B bromodomain.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		P1888 F1889 V1893 V1898 F1943 N1944 I1950
Binding residue
(residue number reindexed from 1)		P33 F34 V38 V43 F88 N89 I95
Annotation score1
Binding affinityMOAD: ic50=38uM
PDBbind-CN: -logKd/Ki=4.42,IC50=38uM
BindingDB: IC50=38000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4nrb, PDBe:4nrb, PDBj:4nrb
PDBsum4nrb
PubMed24304323
UniProtQ9UIF8|BAZ2B_HUMAN Bromodomain adjacent to zinc finger domain protein 2B (Gene Name=BAZ2B)

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