Structure of PDB 6dl2 Chain A Binding Site BS01

Receptor Information
>6dl2 Chain A (length=128) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAV
KLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYN
KPGDDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDGUJ
InChIInChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3
InChIKeyQLGVMPYXPORRCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4
OpenEye OEToolkits 2.0.6Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4
ACDLabs 12.01c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C
FormulaC17 H17 N3 O S
Name3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
ChEMBLCHEMBL4562288
DrugBank
ZINC
PDB chain6dl2 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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PDB6dl2 Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W41 P42 V47 L52 N100 I106 M109
Annotation score1
Binding affinityMOAD: Ki=33nM
PDBbind-CN: -logKd/Ki=7.48,Ki=33nM
BindingDB: IC50=100nM,Ki=33nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6dl2, PDBe:6dl2, PDBj:6dl2
PDBsum6dl2
PubMed30019901
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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