4WVT
Crystal structure of XIAP-BIR2 domain complexed with ligand bound
Summary for 4WVT
| Entry DOI | 10.2210/pdb4wvt/pdb |
| Related | 4wvs 4wvu |
| Related PRD ID | PRD_002133 |
| Descriptor | E3 ubiquitin-protein ligase XIAP, 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, ZINC ION, ... (4 entities in total) |
| Functional Keywords | iap, xiap-bir2, apoptosis |
| Biological source | Homo sapiens (Human) More |
| Cellular location | Cytoplasm: P98170 |
| Total number of polymer chains | 4 |
| Total formula weight | 24411.94 |
| Authors | Pokross, M.E. (deposition date: 2014-11-07, release date: 2015-03-04, Last modification date: 2015-04-08) |
| Primary citation | Seigal, B.A.,Connors, W.H.,Fraley, A.,Borzilleri, R.M.,Carter, P.H.,Emanuel, S.L.,Fargnoli, J.,Kim, K.,Lei, M.,Naglich, J.G.,Pokross, M.E.,Posy, S.L.,Shen, H.,Surti, N.,Talbott, R.,Zhang, Y.,Terrett, N.K. The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity. J.Med.Chem., 58:2855-2861, 2015 Cited by PubMed Abstract: Affinity selection screening of macrocycle libraries derived from DNA-programmed chemistry identified XIAP BIR2 and BIR3 domain inhibitors that displace bound pro-apoptotic caspases. X-ray cocrystal structures of key compounds with XIAP BIR2 suggested potency-enhancing structural modifications. Optimization of dimeric macrocycles with similar affinity for both domains were potent pro-apoptotic agents in cancer cell lines and efficacious in shrinking tumors in a mouse xenograft model. PubMed: 25695766DOI: 10.1021/jm501892g PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.96 Å) |
Structure validation
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