Structure of PDB 2o2n Chain A Binding Site BS01

Receptor Information

>2o2n Chain A (length=145) Species: 9606 (Homo sapiens)

SQSNRELVVDFLSYKLSQKGYSAGGGGGGGGMAAVKQALREAGDEFELRY
RRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALC
VESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYG

Ligand information

• Ligand ID: LIW
• InChI: InChI=1S/C40H41N5O5S2/c1-40(2,29-51-34-14-7-4-8-15-34)41-37-22-21-35(27-38(37)45(47)48)52(49,50)42-39(46)31-17-19-33(20-18-31)44-25-23-43(24-26-44)28-32-13-9-10-16-36(32)30-11-5-3-6-12-30/h3-22,27,41H,23-26,28-29H2,1-2H3,(H,42,46)
• InChIKey: QASBRWUYQCIPKZ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
  CACTVS 3.341: CC(C)(CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccccc6
  ACDLabs 10.04: [O-][N+](=O)c2cc(ccc2NC(C)(C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccccc3)cccc4)CC5)cc6
• Formula: C40 H41 N5 O5 S2
• Name: 4-[4-(BIPHENYL-2-YLMETHYL)PIPERAZIN-1-YL]-N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)SULFONYL]BENZAMIDE
• ChEMBL: CHEMBL218223
• ZINC: ZINC000049942338
• PDB chain: 2o2n Chain A Residue 1000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2o2n Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
• Resolution: N/A
• Binding residue (original residue number in PDB): E100 F101 Y105 A108 L112 L134 W141 G142 R143 Y199
• Binding residue (residue number reindexed from 1): E45 F46 Y50 A53 L57 L79 W86 G87 R88 Y144
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0042981 regulation of apoptotic process

External links

• PDB: RCSB:2o2n, PDBe:2o2n, PDBj:2o2n
• PDBsum: 2o2n
• PubMed: 17256834
• UniProt: Q07817|B2CL1_HUMAN Bcl-2-like protein 1 (Gene Name=BCL2L1)