Structure of PDB 7qk0 Chain A Binding Site BS01

Receptor Information

>7qk0 Chain A (length=131) Species: 9606 (Homo sapiens)

NLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKT
VLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLR
EGNIMAVMATAMYLQMEHVVDTCRKFIKASE

Ligand information

• Ligand ID: EBL
• InChI: InChI=1S/C26H29ClF2N6O3/c1-13-7-16(36)11-35(10-13)25-30-9-18(27)23(33-25)31-15-5-6-19-17(8-15)20-21(24(37)34(19)2)38-12-26(28,29)22(32-20)14-3-4-14/h5-6,8-9,13-14,16,22,32,36H,3-4,7,10-12H2,1-2H3,(H,30,31,33)/t13-,16+,22-/m0/s1
• InChIKey: GSGDUDAFETZSPM-IATAILRESA-N
• SMILES:
  CACTVS 3.385: C[C@H]1C[C@@H](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[C@@H](C6CC6)C(F)(F)CO5)c4c3)n2
  CACTVS 3.385: C[CH]1C[CH](O)CN(C1)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)C5=C(N[CH](C6CC6)C(F)(F)CO5)c4c3)n2
  OpenEye OEToolkits 2.0.7: C[C@H]1C[C@H](CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC([C@@H](N5)C6CC6)(F)F)Cl)O
  OpenEye OEToolkits 2.0.7: CC1CC(CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C5=C(C(=O)N4C)OCC(C(N5)C6CC6)(F)F)Cl)O
• Formula: C26 H29 Cl F2 N6 O3
• Name: (2~{S})-10-[[5-chloranyl-2-[(3~{S},5~{R})-3-methyl-5-oxidanyl-piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one
• ChEMBL: CHEMBL5205388
• PDB chain: 7qk0 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qk0 Improved Binding Affinity and Pharmacokinetics Enable Sustained Degradation of BCL6 In Vivo .
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): M51 A52 C53 G55 Y58 Q113 M114 E115
• Binding residue (residue number reindexed from 1): M53 A54 C55 G57 Y60 Q115 M116 E117
• Annotation score: 1

External links

• PDB: RCSB:7qk0, PDBe:7qk0, PDBj:7qk0
• PDBsum: 7qk0
• PubMed: 35653645
• UniProt: P41182|BCL6_HUMAN B-cell lymphoma 6 protein (Gene Name=BCL6)