4CEO
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Summary for 4CEO
| Entry DOI | 10.2210/pdb4ceo/pdb |
| Related | 4CE9 4CEA 4CEB 4CEC 4CED 4CEE 4CEF 4CEQ 4CER 4CES |
| Descriptor | INTEGRASE, SULFATE ION, CHLORIDE ION, ... (6 entities in total) |
| Functional Keywords | transferase, dna integration, structure based drug design, rna-directed dna polymerase |
| Biological source | HUMAN IMMUNODEFICIENCY VIRUS 1 |
| Total number of polymer chains | 2 |
| Total formula weight | 41916.43 |
| Authors | Peat, T.S. (deposition date: 2013-11-11, release date: 2013-11-20, Last modification date: 2023-12-20) |
| Primary citation | Peat, T.S.,Dolezal, O.,Newman, J.,Mobley, D.,Deadman, J.J. Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28:347-, 2014 Cited by PubMed Abstract: Tremendous gains and novel methods are often developed when people are challenged to do something new or difficult. This process is enhanced when people compete against each other-this can be seen in sport as well as in science and technology (e.g. the space race). The SAMPL challenges, like the CASP challenges, aim to challenge modellers and software developers to develop new ways of looking at molecular interactions so the community as a whole can progress in the accurate prediction of these interactions. In order for this challenge to occur, data must be supplied so the prospective test can be done. We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge. This paper describes the methods used to obtain these data and the chemistry involved. PubMed: 24532034DOI: 10.1007/S10822-014-9721-7 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
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