Structure of PDB 6uvf Chain I Binding Site BS01

Receptor Information

>6uvf Chain I (length=138) Species: 9606 (Homo sapiens)

QSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDL
TSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKE
MQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG

Ligand information

• Ligand ID: QHS
• InChI: InChI=1S/C32H36N2O6S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
• InChIKey: TZBNSZNCLWFKOH-LJAQVGFWSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CS(=O)(=O)CC4CCCCC4)C(=O)O
  OpenEye OEToolkits 2.0.7: Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC4CCCCC4)C(=O)O
  CACTVS 3.385: Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
  ACDLabs 12.01: N(C(CS(CC1CCCCC1)(=O)=O)C(O)=O)C(=O)N(C(c2ccc(cc2)c3ccccc3)=O)Cc4ccc(cc4)C
• Formula: C32 H36 N2 O6 S
• Name: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
• ChEMBL: CHEMBL5080415
• PDB chain: 6uvf Chain F Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6uvf Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
• Resolution: 2.24 Å
• Binding residue (original residue number in PDB): A119 Y120 Q121
• Binding residue (residue number reindexed from 1): A61 Y62 Q63
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0042981 regulation of apoptotic process

External links

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