4CFB: Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge

Citation:
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 We have supplied unpublished data related to a drug discovery program run several years ago on HIV integrase for the SAMPL4 challenge.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.
PDB ID: 4CFBDownload
MMDB ID: 115419
PDB Deposition Date: 2013/11/14
Updated in MMDB: 2013/11
Experimental Method:
x-ray diffraction
Resolution: 1.95  Å
Source Organism:
Similar Structures:
Biological Unit for 4CFB: dimeric; determined by author and by software (PQS)
Molecular Components in 4CFB
Label Count Molecule
Proteins (2 molecules)
2
Integrase
Molecule annotation
Chemicals (13 molecules)
1
6
2
5
3
2
* Click molecule labels to explore molecular sequence information.

Citing MMDB
.