Structure of PDB 4wiv Chain A Binding Site BS01

Receptor Information
>4wiv 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 ID3P2
InChIInChI=1S/C21H23N5O/c1-13-18(14(2)27-25-13)15-6-8-16(9-7-15)19-20(24-21(3,4)5)26-11-10-22-12-17(26)23-19/h6-12,24H,1-5H3
InChIKeyYXPVTKHEWGXKEY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1ccn2c(NC(C)(C)C)c(nc2c1)c4ccc(c3c(onc3C)C)cc4
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2ccc(cc2)c3c(n4ccncc4n3)NC(C)(C)C
CACTVS 3.385Cc1onc(C)c1c2ccc(cc2)c3nc4cnccn4c3NC(C)(C)C
FormulaC21 H23 N5 O
NameN-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
ChEMBLCHEMBL3356559
DrugBank
ZINCZINC000223256723
PDB chain4wiv 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

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PDB4wiv Biased multicomponent reactions to develop novel bromodomain inhibitors.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		W81 F83 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W40 F42 V46 L51 N99 I105
Annotation score1
Binding affinityMOAD: Kd=550nM
PDBbind-CN: -logKd/Ki=6.26,Kd=550nM
BindingDB: IC50=637nM,Kd=550nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4wiv, PDBe:4wiv, PDBj:4wiv
PDBsum4wiv
PubMed25314271
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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