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BioLiP

Structure of PDB 5mw6 Chain A Binding Site BS01

Receptor Information
>5mw6 Chain A (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSG
LFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAV
MATAMYLQMEHVVDTCRKFIKA
Ligand information
Ligand IDRC0
InChIInChI=1S/C15H13Cl2N5/c1-9-7-10(2)22(21-9)15-18-8-13(17)14(20-15)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,18,19,20)
InChIKeyASQXYGAONBBSHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc(cc3)Cl)Cl)C
CACTVS 3.385Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2
FormulaC15 H13 Cl2 N5
Name5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
ChEMBLCHEMBL4751268
DrugBank
ZINC
PDB chain5mw6 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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PDB5mw6 Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N21 R24 L25
Binding residue
(residue number reindexed from 1)		N16 R19 L20
Annotation score1
Binding affinityMOAD: ic50=18648nM
PDBbind-CN: -logKd/Ki=4.73,IC50=18648nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5mw6, PDBe:5mw6, PDBj:5mw6
PDBsum5mw6
PubMed28930682
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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