Structure of PDB 7zwr Chain A Binding Site BS02

Receptor Information

>7zwr Chain A (length=123) Species: 9606 (Homo sapiens)

SCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGL
FYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVM
ATAMYLQMEHVVDTCRKFIKASE

Ligand information

• Ligand ID: K4X
• InChI: InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1
• InChIKey: WFZYCKQTMOLOHC-QMMMGPOBSA-N
• SMILES:
  CACTVS 3.385: C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
  OpenEye OEToolkits 2.0.7: CC1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(F)(F)F)C1
  CACTVS 3.385: C[C@H]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
  OpenEye OEToolkits 2.0.7: C[C@H]1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(F)(F)F)C1
• Formula: C16 H16 F3 N3 O3 S
• Name: 2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
• ZINC: ZINC000008382625
• PDB chain: 7zwr Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7zwr Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays.
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): M51 A52 Y58
• Binding residue (residue number reindexed from 1): M45 A46 Y52
• Annotation score: 1

External links

• PDB: RCSB:7zwr, PDBe:7zwr, PDBj:7zwr
• PDBsum: 7zwr
• PubMed: 36329085
• UniProt: P41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)