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BioLiP

Structure of PDB 7oke Chain A Binding Site BS02

Receptor Information
>7oke Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACS
GLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMA
VMATAMYLQMEHVVDTCRKFIKASE
Ligand information
Ligand IDVHQ
InChIInChI=1S/C16H11ClN4O/c1-21-14-4-3-11(8-10(14)2-5-15(21)22)20-13-6-7-19-16(17)12(13)9-18/h2-8H,1H3,(H,19,20)
InChIKeyLTKFHNPECDMZIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)C=Cc2cc(Nc3ccnc(Cl)c3C#N)ccc12
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2C=CC1=O)Nc3ccnc(c3C#N)Cl
FormulaC16 H11 Cl N4 O
Name2-chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile
ChEMBLCHEMBL5084602
DrugBank
ZINC
PDB chain7oke 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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PDB7oke Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		M51 A52 C53 G55 Y58 Q113 M114 E115
Binding residue
(residue number reindexed from 1)		M47 A48 C49 G51 Y54 Q109 M110 E111
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7oke, PDBe:7oke, PDBj:7oke
PDBsum7oke
PubMed34846884
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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