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BioLiP

Structure of PDB 5x4q Chain A Binding Site BS01

Receptor Information
>5x4q Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTV
LMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLRE
GNIMAVMATAMYLQMEHVVDTCRKFIKASE
Ligand information
Ligand ID7Z6
InChIInChI=1S/C18H15ClN6O/c19-14-10-22-18(21-9-11-2-1-5-20-8-11)25-17(14)23-13-3-4-15-12(6-13)7-16(26)24-15/h1-6,8,10H,7,9H2,(H,24,26)(H2,21,22,23,25)
InChIKeyMUSYPBPUEKXCSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cnc(NCc2cccnc2)nc1Nc3ccc4NC(=O)Cc4c3
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNc2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl
FormulaC18 H15 Cl N6 O
Name5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
ChEMBLCHEMBL4077392
DrugBank
ZINC
PDB chain5x4q Chain A Residue 801 [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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PDB5x4q Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N21 R24 L25 R28
Binding residue
(residue number reindexed from 1)		N22 R25 L26 R29
Annotation score1
Binding affinityMOAD: Kd=0.078uM
PDBbind-CN: -logKd/Ki=7.11,Kd=0.078uM
BindingDB: IC50=2699nM,Kd=1190nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5x4q, PDBe:5x4q, PDBj:5x4q
PDBsum5x4q
PubMed28471657
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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