Chlorine in PDB 4oba: Co-Crystal Structure of MDM2 with Inhibitor Compound 4

The structure of Co-Crystal Structure of MDM2 with Inhibitor Compound 4, PDB code: 4oba was solved by P.L.Shaffer, X.Huang, P.Yakowec, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.85 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	56.729, 98.674, 106.687, 90.00, 90.00, 90.00
R / Rfree (%)	28.8 / 31.3

The binding sites of Chlorine atom in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4 (pdb code 4oba). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4, PDB code: 4oba:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:19.9 occ:1.00 CL2 A:2TW501 0.0 19.9 1.0 C13 A:2TW501 1.7 18.5 1.0 C14 A:2TW501 2.7 18.4 1.0 C12 A:2TW501 2.7 18.6 1.0 CG2 A:ILE99 3.5 17.2 1.0 O A:HIS96 3.6 17.8 1.0 CG A:HIS96 3.6 19.4 1.0 CE1 A:TYR100 3.6 19.1 1.0 CB A:HIS96 3.6 19.2 1.0 CB A:ILE99 3.6 17.3 1.0 CA A:HIS96 3.7 18.9 1.0 CD1 A:TYR100 3.7 18.6 1.0 CD2 A:HIS96 3.9 19.9 1.0 CD1 A:LEU54 4.0 16.0 1.0 C9 A:2TW501 4.0 17.8 1.0 C11 A:2TW501 4.0 18.5 1.0 ND1 A:HIS96 4.0 19.8 1.0 C A:HIS96 4.1 18.6 1.0 CD1 A:ILE99 4.1 17.7 1.0 CZ A:TYR100 4.4 18.9 1.0 CG1 A:ILE99 4.5 17.7 1.0 NE2 A:HIS96 4.5 20.1 1.0 C10 A:2TW501 4.5 18.4 1.0 N A:TYR100 4.5 16.6 1.0 CE1 A:HIS96 4.6 20.1 1.0 CG A:TYR100 4.6 18.1 1.0 CA A:ILE99 4.8 17.1 1.0 OH A:TYR100 4.8 19.1 1.0 C A:ILE99 4.9 16.4 1.0 N A:HIS96 4.9 20.1 1.0 CG A:LEU54 5.0 15.9 1.0

Chlorine binding site 2 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:20.8 occ:1.00 CL1 A:2TW501 0.0 20.8 1.0 C2 A:2TW501 1.7 18.9 1.0 C3 A:2TW501 2.7 18.3 1.0 C1 A:2TW501 2.7 18.3 1.0 CD1 A:ILE61 3.7 14.2 1.0 CG2 A:ILE99 3.8 17.2 1.0 C4 A:2TW501 4.0 18.0 1.0 C6 A:2TW501 4.0 18.0 1.0 CZ A:PHE86 4.0 21.1 1.0 CD1 A:LEU57 4.0 16.2 1.0 CE2 A:PHE86 4.0 20.8 1.0 CB A:LEU57 4.0 15.6 1.0 CZ A:PHE91 4.3 16.4 1.0 CD1 A:ILE103 4.4 15.5 1.0 CG A:LEU57 4.5 16.4 1.0 C5 A:2TW501 4.5 17.4 1.0 CE1 A:PHE91 4.5 16.8 1.0 CD2 A:LEU57 4.6 17.0 1.0 C A:LEU57 4.9 15.5 1.0 CG1 A:ILE103 4.9 15.3 1.0 N A:GLY58 5.0 15.1 1.0

Chlorine binding site 3 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:18.3 occ:1.00 CL2 B:2TW501 0.0 18.3 1.0 C13 B:2TW501 1.7 18.9 1.0 C14 B:2TW501 2.7 19.3 1.0 C12 B:2TW501 2.7 19.1 1.0 CE1 B:TYR100 3.5 16.9 1.0 O B:HIS96 3.7 17.1 1.0 CG2 B:ILE99 3.7 16.1 1.0 CA B:HIS96 3.7 18.4 1.0 CB B:HIS96 3.8 19.0 1.0 CB B:ILE99 3.8 16.1 1.0 CD1 B:TYR100 3.8 16.4 1.0 CG B:HIS96 3.8 19.6 1.0 CZ B:TYR100 3.9 16.9 1.0 CD2 B:LEU54 4.0 15.6 1.0 C9 B:2TW501 4.0 19.6 1.0 C11 B:2TW501 4.0 19.5 1.0 C B:HIS96 4.2 18.1 1.0 ND1 B:HIS96 4.2 20.0 1.0 CD1 B:ILE99 4.3 16.5 1.0 CD2 B:HIS96 4.3 20.4 1.0 OH B:TYR100 4.4 17.8 1.0 CG B:TYR100 4.5 16.3 1.0 C10 B:2TW501 4.5 19.3 1.0 CE2 B:TYR100 4.5 16.7 1.0 CG1 B:ILE99 4.6 16.6 1.0 N B:TYR100 4.7 15.5 1.0 CD2 B:TYR100 4.8 16.1 1.0 CE1 B:HIS96 4.8 20.6 1.0 NE2 B:HIS96 4.9 20.8 1.0 CA B:ILE99 5.0 15.8 1.0 N B:HIS96 5.0 19.1 1.0 C B:ILE99 5.0 15.3 1.0

Chlorine binding site 4 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:21.1 occ:1.00 CL1 B:2TW501 0.0 21.1 1.0 C2 B:2TW501 1.7 20.1 1.0 C3 B:2TW501 2.7 19.8 1.0 C1 B:2TW501 2.7 19.4 1.0 CD1 B:ILE61 3.7 14.5 1.0 CB B:LEU57 3.9 14.0 1.0 CG2 B:ILE99 4.0 16.1 1.0 CD1 B:LEU57 4.0 14.4 1.0 C4 B:2TW501 4.0 19.9 1.0 CE2 B:PHE86 4.0 16.6 1.0 C6 B:2TW501 4.0 19.5 1.0 CZ B:PHE86 4.1 16.3 1.0 CZ B:PHE91 4.2 14.9 1.0 CE1 B:PHE91 4.4 15.3 1.0 CG B:LEU57 4.5 14.3 1.0 C5 B:2TW501 4.5 19.8 1.0 CD1 B:ILE103 4.7 15.3 1.0 CD2 B:LEU57 4.9 15.2 1.0 C B:LEU57 5.0 14.0 1.0

Chlorine binding site 5 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:20.1 occ:1.00 CL2 C:2TW501 0.0 20.1 1.0 C13 C:2TW501 1.7 18.8 1.0 C14 C:2TW501 2.7 19.0 1.0 C12 C:2TW501 2.7 18.9 1.0 CD1 C:LEU54 3.6 17.0 1.0 CB C:HIS96 3.6 24.1 1.0 CG C:HIS96 3.6 24.5 1.0 CA C:HIS96 3.7 23.4 1.0 O C:HIS96 3.7 22.2 1.0 CE1 C:TYR100 3.7 23.5 1.0 ND1 C:HIS96 3.8 24.6 1.0 CD1 C:TYR100 3.8 23.1 1.0 CG2 C:ILE99 3.9 18.2 1.0 CB C:ILE99 3.9 18.5 1.0 C9 C:2TW501 4.0 18.8 1.0 C11 C:2TW501 4.0 19.1 1.0 C C:HIS96 4.1 23.0 1.0 CD2 C:HIS96 4.2 24.9 1.0 CD1 C:ILE99 4.3 18.6 1.0 CE1 C:HIS96 4.4 24.9 1.0 C10 C:2TW501 4.5 19.2 1.0 CZ C:TYR100 4.6 23.5 1.0 CG C:LEU54 4.6 16.5 1.0 CG1 C:ILE99 4.7 18.5 1.0 NE2 C:HIS96 4.7 25.1 1.0 N C:TYR100 4.7 19.1 1.0 CG C:TYR100 4.8 22.0 1.0 N C:HIS96 4.9 24.1 1.0

Chlorine binding site 6 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Co-Crystal Structure of MDM2 with Inhibitor Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:19.2 occ:1.00 CL1 C:2TW501 0.0 19.2 1.0 C2 C:2TW501 1.7 18.2 1.0 C3 C:2TW501 2.7 18.2 1.0 C1 C:2TW501 2.7 18.4 1.0 CD1 C:ILE61 3.6 15.6 1.0 CG2 C:ILE99 3.8 18.2 1.0 C4 C:2TW501 4.0 17.9 1.0 C6 C:2TW501 4.0 18.1 1.0 CD1 C:LEU57 4.1 17.1 1.0 CZ C:PHE91 4.1 15.8 1.0 CB C:LEU57 4.1 16.3 1.0 CE2 C:PHE86 4.1 17.5 1.0 CZ C:PHE86 4.2 16.9 1.0 CE1 C:PHE91 4.3 16.4 1.0 C5 C:2TW501 4.5 18.1 1.0 CG C:LEU57 4.5 17.0 1.0 CD1 C:ILE103 4.6 15.9 1.0 CD2 C:LEU57 4.6 17.6 1.0 CD1 C:ILE99 4.8 18.6 1.0 CG1 C:ILE99 4.9 18.5 1.0 CB C:ILE99 5.0 18.5 1.0

A.Z.Gonzalez, J.Eksterowicz, M.D.Bartberger, H.P.Beck, J.Canon, A.Chen, D.Chow, J.Duquette, B.M.Fox, J.Fu, X.Huang, J.B.Houze, L.Jin, Y.Li, Z.Li, Y.Ling, M.C.Lo, A.M.Long, L.R.Mcgee, J.Mcintosh, D.L.Mcminn, J.D.Oliner, T.Osgood, Y.Rew, A.Y.Saiki, P.Shaffer, S.Wortman, P.Yakowec, X.Yan, Q.Ye, D.Yu, X.Zhao, J.Zhou, S.H.Olson, J.C.Medina, D.Sun. Selective and Potent Morpholinone Inhibitors of the MDM2-P53 Protein-Protein Interaction. J.Med.Chem. V. 57 2472 2014.
ISSN: ISSN 0022-2623
PubMed: 24548297
DOI: 10.1021/JM401767K