Structure of PDB 7okf Chain A Binding Site BS02

Receptor Information
>7okf 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 IDVH5
InChIInChI=1S/C20H19ClN6O/c1-26-6-8-27(9-7-26)18-11-19(28)25-16-3-2-13(10-14(16)18)24-17-4-5-23-20(21)15(17)12-22/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H,25,28)
InChIKeySYEISTIQVVVHKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl
CACTVS 3.385CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
FormulaC20 H19 Cl N6 O
Name2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
ChEMBLCHEMBL5090408
DrugBank
ZINC
PDB chain7okf 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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PDB7okf Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		M51 A52 C53 S54 G55 Y58 Q113 E115
Binding residue
(residue number reindexed from 1)		M47 A48 C49 S50 G51 Y54 Q109 E111
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7okf, PDBe:7okf, PDBj:7okf
PDBsum7okf
PubMed34846884
UniProtP41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)

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