Structure of PDB 6c3n Chain A Binding Site BS01

Receptor Information
>6c3n Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGL
FYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLRVGNIMAVM
ATAMYLQMEHVVDTCRKFIKASE
Ligand information
Ligand IDEHY
InChIInChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)
InChIKeyVMCPIEORRRSZLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S=C(NCCc1ccccc1)Nc2cccnc2
ACDLabs 12.01c1ccc(cc1)CCNC(Nc2cccnc2)=S
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCNC(=S)Nc2cccnc2
FormulaC14 H15 N3 S
NameN-(2-phenylethyl)-N'-pyridin-3-ylthiourea
ChEMBLCHEMBL4175189
DrugBank
ZINCZINC000000073047
PDB chain6c3n 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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PDB6c3n Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.
Resolution2.53171 Å
Binding residue
(original residue number in PDB)		M51 Y58
Binding residue
(residue number reindexed from 1)		M45 Y52
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.49,Kd=3.2mM
BindingDB: Kd=3200000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6c3n, PDBe:6c3n, PDBj:6c3n
PDBsum6c3n
PubMed29969259
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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