Structure of PDB 7okj Chain A Binding Site BS02

Receptor Information

>7okj Chain A (length=125) Species: 9606 (Homo sapiens)

ADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACS
GLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMA
VMATAMYLQMEHVVDTCRKFIKASE

Ligand information

• Ligand ID: VHN
• InChI: InChI=1S/C19H17ClN6O2/c1-10(19(28)22-2)24-16-8-17(27)26-14-4-3-11(7-12(14)16)25-15-5-6-23-18(20)13(15)9-21/h3-8,10H,1-2H3,(H,22,28)(H,23,25)(H2,24,26,27)/t10-/m0/s1
• InChIKey: CWFHDWACYRWCLF-JTQLQIEISA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl
  CACTVS 3.385: CNC(=O)[C@H](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
  CACTVS 3.385: CNC(=O)[CH](C)NC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
  OpenEye OEToolkits 2.0.7: C[C@@H](C(=O)NC)NC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl
• Formula: C19 H17 Cl N6 O2
• Name: (2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide;
  (2S)-2-[[6-[(2-Chloro-3-cyanopyridin-4-yl)amino]-2-oxo-1H-quinolin-4-yl]amino]-N-methylpropanamide
• ChEMBL: CHEMBL5075468
• PDB chain: 7okj Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7okj Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket.
• Resolution: 1.43 Å
• Binding residue (original residue number in PDB): M51 A52 C53 G55 Y58 Q113 E115
• Binding residue (residue number reindexed from 1): M47 A48 C49 G51 Y54 Q109 E111
• Annotation score: 1

External links

• PDB: RCSB:7okj, PDBe:7okj, PDBj:7okj
• PDBsum: 7okj
• PubMed: 34846884
• UniProt: P41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)