Structure of PDB 6uvg Chain J Binding Site BS01

Receptor Information

>6uvg Chain J (length=133) Species: 9606 (Homo sapiens)

SNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLT
SITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVL
VSRIAAWMATYLNDHLEPWIQENGGWDTFVELY

Ligand information

• Ligand ID: QHP
• InChI: InChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26-,27+,28-,32-,36-/m0/s1
• InChIKey: OTELSGJQZGOPCK-MGSXHQMGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(=O)O
  CACTVS 3.385: Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(=O)O
  CACTVS 3.385: Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1
  ACDLabs 12.01: c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC(C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)cc5)cc6
• Formula: C36 H40 N2 O6 S
• Name: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
• PDB chain: 6uvg Chain J Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6uvg Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): A93 F97 Y101 A104 F105 N136 W137 G138
• Binding residue (residue number reindexed from 1): A34 F38 Y42 A45 F46 N74 W75 G76
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0042981 regulation of apoptotic process

External links

• PDB: RCSB:6uvg, PDBe:6uvg, PDBj:6uvg
• PDBsum: 6uvg
• PubMed: 33904752
• UniProt: Q07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)