1YSW

Solution structure of the anti-apoptotic protein Bcl-2 complexed with an acyl-sulfonamide-based ligand


Experimental Data Snapshot

  • Method: SOLUTION NMR
  • Conformers Submitted: 

wwPDB Validation   3D Report Full Report


This is version 1.3 of the entry. See complete history


Literature

An inhibitor of Bcl-2 family proteins induces regression of solid tumours

Oltersdorf, T.Elmore, S.W.Shoemaker, A.R.Armstrong, R.C.Augeri, D.J.Belli, B.A.Bruncko, M.Deckwerth, T.L.Dinges, J.Hajduk, P.J.Joseph, M.K.Kitada, S.Korsmeyer, S.J.Kunzer, A.R.Letai, A.Li, C.Mitten, M.J.Nettesheim, D.G.Ng, S.Nimmer, P.M.O'Connor, J.M.Oleksijew, A.Petros, A.M.Reed, J.C.Shen, W.Tahir, S.K.Thompson, C.B.Tomaselli, K.J.Wang, B.Wendt, M.D.Zhang, H.Fesik, S.W.Rosenberg, S.H.

(2005) Nature 435: 677-681

  • DOI: https://doi.org/10.1038/nature03579
  • Primary Citation of Related Structures:  
    1YSG, 1YSI, 1YSN, 1YSW, 1YSX

  • PubMed Abstract: 

    Proteins in the Bcl-2 family are central regulators of programmed cell death, and members that inhibit apoptosis, such as Bcl-X(L) and Bcl-2, are overexpressed in many cancers and contribute to tumour initiation, progression and resistance to therapy. Bcl-X(L) expression correlates with chemo-resistance of tumour cell lines, and reductions in Bcl-2 increase sensitivity to anticancer drugs and enhance in vivo survival. The development of inhibitors of these proteins as potential anti-cancer therapeutics has been previously explored, but obtaining potent small-molecule inhibitors has proved difficult owing to the necessity of targeting a protein-protein interaction. Here, using nuclear magnetic resonance (NMR)-based screening, parallel synthesis and structure-based design, we have discovered ABT-737, a small-molecule inhibitor of the anti-apoptotic proteins Bcl-2, Bcl-X(L) and Bcl-w, with an affinity two to three orders of magnitude more potent than previously reported compounds. Mechanistic studies reveal that ABT-737 does not directly initiate the apoptotic process, but enhances the effects of death signals, displaying synergistic cytotoxicity with chemotherapeutics and radiation. ABT-737 exhibits single-agent-mechanism-based killing of cells from lymphoma and small-cell lung carcinoma lines, as well as primary patient-derived cells, and in animal models, ABT-737 improves survival, causes regression of established tumours, and produces cures in a high percentage of the mice.


  • Organizational Affiliation

    Idun Pharmaceuticals, 9380 Judicial Drive, San Diego, California 92121, USA.


Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Apoptosis regulator Bcl-2164Homo sapiensMutation(s): 0 
Gene Names: BCL2
UniProt & NIH Common Fund Data Resources
Find proteins for P10415 (Homo sapiens)
Explore P10415 
Go to UniProtKB:  P10415
PHAROS:  P10415
GTEx:  ENSG00000171791 
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP10415
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 1 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
43B
Query on 43B

Download Ideal Coordinates CCD File 
B [auth A]3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
C36 H30 N4 O5 S3
KYLSTDPZEIQYFX-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: SOLUTION NMR
  • Conformers Submitted: 

Structure Validation

View Full Validation Report



Entry History 

Revision History  (Full details and data files)

  • Version 1.0: 2005-06-07
    Type: Initial release
  • Version 1.1: 2008-04-30
    Changes: Version format compliance
  • Version 1.2: 2011-07-13
    Changes: Version format compliance
  • Version 1.3: 2022-03-02
    Changes: Database references, Derived calculations