Structure of PDB 5n1x Chain B Binding Site BS02

Receptor Information
>5n1x Chain B (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGL
FYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVM
ATAMYLQMEHVVDTARKFIKA
Ligand information
Ligand ID8HH
InChIInChI=1S/C13H13N5/c1-2-15-13-8-11(10-4-3-6-14-9-10)17-12-5-7-16-18(12)13/h3-9,15H,2H2,1H3
InChIKeyBFTHMXHAOYUDNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNc1cc(nc2ccnn12)c3cccnc3
OpenEye OEToolkits 2.0.6CCNc1cc(nc2n1ncc2)c3cccnc3
FormulaC13 H13 N5
Name~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL4071527
DrugBank
ZINC
PDB chain5n1x Chain B Residue 202 [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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PDB5n1x Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		M51 Y58
Binding residue
(residue number reindexed from 1)		M45 Y52
Annotation score1
Binding affinityMOAD: Kd=689uM
PDBbind-CN: -logKd/Ki=3.16,Kd=689uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5n1x, PDBe:5n1x, PDBj:5n1x
PDBsum5n1x
PubMed28485934
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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