Bromine in PDB 3jzk: Crystal Structure of MDM2 with Chromenotriazolopyrimidine 1

The structure of Crystal Structure of MDM2 with Chromenotriazolopyrimidine 1, PDB code: 3jzk was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	34.530, 34.530, 161.251, 90.00, 90.00, 90.00
R / Rfree (%)	30 / 32

The binding sites of Bromine atom in the Crystal Structure of MDM2 with Chromenotriazolopyrimidine 1 (pdb code 3jzk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of MDM2 with Chromenotriazolopyrimidine 1, PDB code: 3jzk:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of MDM2 with Chromenotriazolopyrimidine 1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of MDM2 with Chromenotriazolopyrimidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:54.0 occ:1.00 BR1 A:YIN1 0.0 54.0 1.0 C4 A:YIN1 1.9 48.1 1.0 C5 A:YIN1 2.7 46.0 1.0 C3 A:YIN1 2.9 47.0 1.0 CE1 A:TYR100 3.7 44.3 1.0 CG A:HIS96 3.8 43.5 1.0 CD1 A:TYR100 3.8 43.2 1.0 CA A:HIS96 3.8 45.2 1.0 CG2 A:ILE99 3.9 31.6 1.0 CB A:HIS96 3.9 43.4 1.0 CD1 A:LEU54 4.0 37.2 1.0 CB A:ILE99 4.0 33.9 1.0 O A:HIS96 4.1 44.8 1.0 CD2 A:HIS96 4.1 42.1 1.0 C6 A:YIN1 4.1 41.8 1.0 C2 A:YIN1 4.2 44.4 1.0 ND1 A:HIS96 4.2 44.0 1.0 CD1 A:ILE99 4.2 32.3 1.0 C A:HIS96 4.4 45.7 1.0 CG A:LEU54 4.4 40.0 1.0 CD1 A:ILE19 4.5 50.5 1.0 NE2 A:HIS96 4.6 42.4 1.0 C1 A:YIN1 4.6 42.4 1.0 CE1 A:HIS96 4.7 43.6 1.0 CG1 A:ILE99 4.7 33.1 1.0 CZ A:TYR100 4.9 43.1 1.0 N A:HIS96 5.0 45.7 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of MDM2 with Chromenotriazolopyrimidine 1


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of MDM2 with Chromenotriazolopyrimidine 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:39.3 occ:1.00 BR2 A:YIN1 0.0 39.3 1.0 C23 A:YIN1 1.8 35.7 1.0 C24 A:YIN1 2.7 36.0 1.0 C22 A:YIN1 2.8 36.4 1.0 CG2 A:ILE99 3.7 31.6 1.0 CE2 A:PHE86 3.7 47.4 1.0 CZ A:PHE91 4.0 35.2 1.0 CE1 A:PHE91 4.0 33.5 1.0 CZ A:PHE86 4.0 48.0 1.0 CD1 A:ILE61 4.1 40.2 1.0 C19 A:YIN1 4.1 34.7 1.0 C21 A:YIN1 4.1 35.8 1.0 CD1 A:LEU54 4.1 37.2 1.0 CB A:LEU57 4.3 39.6 1.0 CD1 A:LEU57 4.4 37.0 1.0 CD1 A:ILE99 4.5 32.3 1.0 C20 A:YIN1 4.6 38.3 1.0 CD1 A:ILE103 4.6 38.8 1.0 CG1 A:ILE99 4.7 33.1 1.0 CB A:ILE99 4.8 33.9 1.0 CG A:LEU57 4.9 38.3 1.0 CD2 A:PHE86 5.0 47.2 1.0

J.G.Allen, M.P.Bourbeau, G.E.Wohlhieter, M.D.Bartberger, K.Michelsen, R.Hungate, R.C.Gadwood, R.D.Gaston, B.Evans, L.W.Mann, M.E.Matison, S.Schneider, X.Huang, D.Yu, P.S.Andrews, A.Reichelt, A.M.Long, P.Yakowec, E.Y.Yang, T.A.Lee, J.D.Oliner. Discovery and Optimization of Chromenotriazolopyrimidines As Potent Inhibitors of the Mouse Double Minute 2-Tumor Protein 53 Protein-Protein Interaction. J.Med.Chem. V. 52 7044 2009.
ISSN: ISSN 0022-2623
PubMed: 19856920
DOI: 10.1021/JM900681H