Structure of PDB 4zw1 Chain A Binding Site BS01

Receptor Information
>4zw1 Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID4V1
InChIInChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)
InChIKeyPXJZRFLBUBYEPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C(=O)N2
CACTVS 3.385CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4
ACDLabs 12.01N=1c3c(C(NC=1c2cc(C)c(O)c(C)c2)=O)c4c(s3)CN(CC4)C
FormulaC18 H19 N3 O2 S
Name2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL4077274
DrugBank
ZINCZINC000584905153
PDB chain4zw1 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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PDB4zw1 Crystal structure of hBRD4 in complex with BL-BI06 reveals a novel synthesized inhibitor that induces Beclin1-independent/ATG5-dependent autophagic cell death in breast cancer
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 Q85 V87 L92 N140
Binding residue
(residue number reindexed from 1)		W39 P40 F41 Q43 V45 L50 N98
Annotation score1
Binding affinityBindingDB: IC50=930nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4zw1, PDBe:4zw1, PDBj:4zw1
PDBsum4zw1
PubMed
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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