Bromine in PDB 4jv7: Co-Crystal Structure of MDM2 with Inhibitor (2S,5R,6S)-2-Benzyl-5,6- Bis(4-Bromophenyl)-4-Methylmorpholin-3-One

The structure of Co-Crystal Structure of MDM2 with Inhibitor (2S,5R,6S)-2-Benzyl-5,6- Bis(4-Bromophenyl)-4-Methylmorpholin-3-One, PDB code: 4jv7 was solved by X.Huang, F.Gonzalez-Lopez De Turiso, D.Sun, R.Yosup, M.D.Bartberger, H.P.Beck, J.Cannon, P.Shaffer, J.D.Oliner, S.H.Olson, J.C.Medina, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.846, 59.846, 75.275, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 28.1

The binding sites of Bromine atom in the Co-Crystal Structure of MDM2 with Inhibitor (2S,5R,6S)-2-Benzyl-5,6- Bis(4-Bromophenyl)-4-Methylmorpholin-3-One (pdb code 4jv7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Co-Crystal Structure of MDM2 with Inhibitor (2S,5R,6S)-2-Benzyl-5,6- Bis(4-Bromophenyl)-4-Methylmorpholin-3-One, PDB code: 4jv7:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Co-Crystal Structure of MDM2 with Inhibitor (2S,5R,6S)-2-Benzyl-5,6- Bis(4-Bromophenyl)-4-Methylmorpholin-3-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Co-Crystal Structure of MDM2 with Inhibitor (2S,5R,6S)-2-Benzyl-5,6- Bis(4-Bromophenyl)-4-Methylmorpholin-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:29.2 occ:1.00 BR1 A:1MN201 0.0 29.2 1.0 C1 A:1MN201 1.9 21.7 1.0 C4 A:1MN201 2.8 20.9 1.0 C2 A:1MN201 2.8 21.0 1.0 CD1 A:ILE99 3.6 15.8 1.0 CG2 A:ILE99 3.7 15.4 1.0 CD2 A:LEU57 3.8 12.7 1.0 CE1 A:PHE91 3.9 10.1 1.0 CD1 A:ILE61 3.9 8.4 1.0 CG A:LEU57 4.0 12.0 1.0 CZ A:PHE91 4.1 9.5 1.0 C3 A:1MN201 4.1 18.8 1.0 C5 A:1MN201 4.1 18.6 1.0 CG1 A:ILE99 4.2 14.9 1.0 CE2 A:PHE86 4.6 10.0 1.0 CB A:ILE99 4.6 15.1 1.0 C6 A:1MN201 4.6 17.8 1.0 CD2 A:LEU54 4.7 11.5 1.0 CZ A:PHE86 4.7 10.8 1.0 CD1 A:LEU57 4.9 12.5 1.0 CG1 A:VAL93 5.0 16.5 1.0

Bromine binding site 2 out of 2 in the Co-Crystal Structure of MDM2 with Inhibitor (2S,5R,6S)-2-Benzyl-5,6- Bis(4-Bromophenyl)-4-Methylmorpholin-3-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Co-Crystal Structure of MDM2 with Inhibitor (2S,5R,6S)-2-Benzyl-5,6- Bis(4-Bromophenyl)-4-Methylmorpholin-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:29.6 occ:1.00 BR2 A:1MN201 0.0 29.6 1.0 C22 A:1MN201 1.8 21.5 1.0 C21 A:1MN201 2.8 20.0 1.0 C23 A:1MN201 2.8 21.0 1.0 O A:HOH311 3.2 12.7 1.0 O A:GLN72 3.3 17.9 1.0 CG1 A:VAL93 3.8 16.5 1.0 CB A:TYR67 3.9 9.6 1.0 C24 A:1MN201 4.1 18.3 1.0 C20 A:1MN201 4.1 18.1 1.0 CG2 A:VAL75 4.3 10.7 1.0 SD A:MET62 4.3 10.8 1.0 CG2 A:ILE61 4.3 7.6 1.0 CG2 A:VAL93 4.4 17.2 1.0 C A:GLN72 4.5 17.4 1.0 CG A:TYR67 4.5 9.7 1.0 C19 A:1MN201 4.6 17.1 1.0 CB A:VAL93 4.7 16.8 1.0 CA A:HIS73 4.7 16.1 1.0 CD2 A:TYR67 4.8 10.2 1.0 O A:HIS73 4.8 15.0 1.0 C A:HIS73 4.9 15.1 1.0

F.Gonzalez-Lopez De Turiso, D.Sun, Y.Rew, M.D.Bartberger, H.P.Beck, J.Canon, A.Chen, D.Chow, T.L.Correll, X.Huang, L.D.Julian, F.Kayser, M.C.Lo, A.M.Long, D.Mcminn, J.D.Oliner, T.Osgood, J.P.Powers, A.Y.Saiki, S.Schneider, P.Shaffer, S.H.Xiao, P.Yakowec, X.Yan, Q.Ye, D.Yu, X.Zhao, J.Zhou, J.C.Medina, S.H.Olson. Rational Design and Binding Mode Duality of MDM2-P53 Inhibitors. J.Med.Chem. V. 56 4053 2013.
ISSN: ISSN 0022-2623
PubMed: 23597064
DOI: 10.1021/JM400293Z