Index of /bzr/series-70/ccp4i2/demo_data/mdm2

	Name	Last modified	Size	Description
	Parent Directory		-
	4hg7.seq	2017-05-24 10:36	127
	4qo4.pdb	2017-05-24 10:36	99K
	INFO.txt	2017-05-24 10:36	52
	LigandTutorial.docx	2017-05-24 10:36	445K
	LigandTutorial.pdf	2017-05-24 10:36	517K
	README.html	2017-08-09 16:50	1.4K
	Structure.png	2017-05-24 10:36	8.7K
	mdm2_unmerged.mtz	2017-08-09 16:50	5.4M

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