CCP4i2 demo data: MDM2 Nutlin 3A complex (PDB:4HG7)

THe N-terminal domain of MDM2, which can be solved using a search model that is chain A of the PDB file 4qo4

Data files

• LigandTutorial.pdf Brief introduction to ligand tutorial.
• mdm2_unmerged.mtz Unmerged MTZ file for the structure generated using Xia2-Dials task.
• 4qo4.pdb A suitable search model.
• 4hg7.seq Sequence file for the target structure.
• The ligand for this structure (Nutlin-3a) looks as follows:



• Stereo SMILES (CACTVS) string for the ligand:
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5