Structure of PDB 4j0r Chain A Binding Site BS01

Receptor Information
>4j0r Chain A (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand ID1H2
InChIInChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m1/s1
InChIKeyFEQUIPXIENTMJN-GOSISDBHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3ccccc3)O
CACTVS 3.370Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)c3ccccc3
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2cc(cc(c2)O)C(c3ccccc3)O
CACTVS 3.370Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)c3ccccc3
FormulaC18 H17 N O3
Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol
ChEMBLCHEMBL2335147
DrugBank
ZINCZINC000095588760
PDB chain4j0r Chain A Residue 205 [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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PDB4j0r Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 I105 M108
Annotation score1
Binding affinityMOAD: ic50=0.386uM
PDBbind-CN: -logKd/Ki=6.41,IC50=0.386uM
BindingDB: IC50=386nM,Kd=360nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4j0r, PDBe:4j0r, PDBj:4j0r
PDBsum4j0r
PubMed23517011
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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