Chlorine in PDB 4occ: Co-Crystal Structure of MDM2(17-111) in Complex with Compound 48

The structure of Co-Crystal Structure of MDM2(17-111) in Complex with Compound 48, PDB code: 4occ was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	56.584, 98.785, 106.819, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 21.6

The binding sites of Chlorine atom in the Co-Crystal Structure of MDM2(17-111) in Complex with Compound 48 (pdb code 4occ). 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(17-111) in Complex with Compound 48, PDB code: 4occ:
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(17-111) in Complex with Compound 48


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(17-111) in Complex with Compound 48 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:19.6 occ:1.00 CL2 A:2TZ201 0.0 19.6 1.0 C16 A:2TZ201 1.7 18.2 1.0 C15 A:2TZ201 2.6 19.6 1.0 C17 A:2TZ201 2.8 18.3 1.0 CB A:HIS96 3.5 17.0 1.0 CE2 A:TYR100 3.6 18.0 1.0 CG2 A:ILE99 3.6 15.1 1.0 O A:HIS96 3.6 16.1 1.0 CG A:HIS96 3.6 17.2 1.0 CA A:HIS96 3.6 16.5 1.0 CB A:ILE99 3.7 14.0 1.0 CD2 A:TYR100 3.7 17.9 1.0 C14 A:2TZ201 3.9 20.0 1.0 CD2 A:HIS96 4.0 17.2 1.0 C A:HIS96 4.0 16.2 1.0 C6 A:2TZ201 4.1 17.8 1.0 CD1 A:ILE99 4.1 13.0 1.0 CD2 A:LEU54 4.1 16.2 1.0 ND1 A:HIS96 4.2 17.6 1.0 CZ A:TYR100 4.3 18.5 1.0 CG1 A:ILE99 4.5 14.5 1.0 N A:TYR100 4.5 14.2 1.0 C13 A:2TZ201 4.5 18.7 1.0 CG A:TYR100 4.6 16.0 1.0 NE2 A:HIS96 4.7 17.2 1.0 OH A:TYR100 4.7 19.1 1.0 CE1 A:HIS96 4.8 18.1 1.0 CA A:ILE99 4.8 14.3 1.0 N A:HIS96 4.9 18.1 1.0 C A:ILE99 4.9 14.2 1.0 O A:HOH363 5.0 31.1 1.0

Chlorine binding site 2 out of 6 in the Co-Crystal Structure of MDM2(17-111) in Complex with Compound 48


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(17-111) in Complex with Compound 48 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:19.6 occ:1.00 CL1 A:2TZ201 0.0 19.6 1.0 C10 A:2TZ201 1.7 17.3 1.0 C9 A:2TZ201 2.7 16.7 1.0 C11 A:2TZ201 2.7 16.1 1.0 CG2 A:ILE99 3.8 15.1 1.0 CE2 A:PHE86 3.8 19.1 1.0 CD1 A:ILE61 3.8 15.0 1.0 CZ A:PHE86 3.9 17.6 1.0 CD1 A:LEU57 3.9 15.7 1.0 C8 A:2TZ201 4.0 18.1 1.0 C12 A:2TZ201 4.0 17.6 1.0 CB A:LEU57 4.0 14.8 1.0 CZ A:PHE91 4.2 15.1 1.0 CD2 A:LEU57 4.3 18.6 1.0 CG A:LEU57 4.3 16.1 1.0 CD1 A:ILE103 4.4 13.1 1.0 CE1 A:PHE91 4.4 14.9 1.0 C7 A:2TZ201 4.5 16.7 1.0 C A:LEU57 4.9 13.8 1.0 CG1 A:ILE103 4.9 12.8 1.0

Chlorine binding site 3 out of 6 in the Co-Crystal Structure of MDM2(17-111) in Complex with Compound 48


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(17-111) in Complex with Compound 48 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:19.9 occ:1.00 CL2 C:2TZ201 0.0 19.9 1.0 C16 C:2TZ201 1.7 19.6 1.0 C15 C:2TZ201 2.5 19.6 1.0 C17 C:2TZ201 2.7 19.0 1.0 CB C:HIS96 3.4 20.0 1.0 CG C:HIS96 3.5 20.2 1.0 CA C:HIS96 3.5 20.4 1.0 O C:HIS96 3.5 20.4 1.0 CD2 C:TYR100 3.7 22.4 1.0 CE2 C:TYR100 3.8 22.8 1.0 CB C:ILE99 3.8 15.7 1.0 C14 C:2TZ201 3.8 20.2 1.0 CG2 C:ILE99 3.8 15.2 1.0 CD2 C:HIS96 3.9 20.2 1.0 CD2 C:LEU54 3.9 18.2 1.0 ND1 C:HIS96 4.0 20.4 1.0 C C:HIS96 4.0 20.4 1.0 C6 C:2TZ201 4.0 18.9 1.0 CD1 C:ILE99 4.0 15.9 1.0 C13 C:2TZ201 4.4 19.9 1.0 CG1 C:ILE99 4.5 16.2 1.0 NE2 C:HIS96 4.5 19.7 1.0 CE1 C:HIS96 4.6 20.6 1.0 N C:HIS96 4.7 21.2 1.0 CD1 C:LEU54 4.7 18.0 1.0 N C:TYR100 4.7 15.6 1.0 CG C:TYR100 4.8 20.0 1.0 O C:HOH414 4.8 36.9 1.0 CZ C:TYR100 4.9 23.3 1.0 CG C:LEU54 5.0 16.8 1.0 CD1 C:ILE19 5.0 31.3 1.0

Chlorine binding site 4 out of 6 in the Co-Crystal Structure of MDM2(17-111) in Complex with Compound 48


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(17-111) in Complex with Compound 48 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:19.7 occ:1.00 CL1 C:2TZ201 0.0 19.7 1.0 C10 C:2TZ201 1.7 17.8 1.0 C11 C:2TZ201 2.7 17.3 1.0 C9 C:2TZ201 2.7 17.5 1.0 CD1 C:ILE61 3.6 13.7 1.0 CG2 C:ILE99 3.9 15.2 1.0 C12 C:2TZ201 4.0 16.9 1.0 CD1 C:LEU57 4.0 18.4 1.0 CB C:LEU57 4.0 15.3 1.0 C8 C:2TZ201 4.0 18.4 1.0 CE2 C:PHE86 4.0 17.6 1.0 CZ C:PHE86 4.1 17.4 1.0 CZ C:PHE91 4.2 12.6 1.0 CE1 C:PHE91 4.3 14.6 1.0 CD1 C:ILE103 4.4 14.8 1.0 C7 C:2TZ201 4.5 17.4 1.0 CG C:LEU57 4.6 18.4 1.0 CD1 C:ILE99 4.9 15.9 1.0 CG1 C:ILE61 4.9 15.9 1.0 C C:LEU57 5.0 14.1 1.0

Chlorine binding site 5 out of 6 in the Co-Crystal Structure of MDM2(17-111) in Complex with Compound 48


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(17-111) in Complex with Compound 48 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl201 b:17.7 occ:1.00 CL2 E:2TZ201 0.0 17.7 1.0 C16 E:2TZ201 1.7 18.9 1.0 C15 E:2TZ201 2.6 19.1 1.0 C17 E:2TZ201 2.7 18.8 1.0 CE2 E:TYR100 3.5 16.3 1.0 CB E:HIS96 3.6 18.3 1.0 CA E:HIS96 3.7 17.5 1.0 CG E:HIS96 3.7 17.8 1.0 O E:HIS96 3.8 15.2 1.0 CD2 E:TYR100 3.8 14.7 1.0 CB E:ILE99 3.9 13.6 1.0 C14 E:2TZ201 3.9 19.9 1.0 CG2 E:ILE99 3.9 13.0 1.0 CZ E:TYR100 4.0 16.8 1.0 C6 E:2TZ201 4.0 20.1 1.0 CD2 E:HIS96 4.1 17.9 1.0 CD2 E:LEU54 4.1 15.1 1.0 ND1 E:HIS96 4.2 19.5 1.0 C E:HIS96 4.2 17.1 1.0 CD1 E:ILE99 4.2 15.3 1.0 OH E:TYR100 4.4 17.6 1.0 C13 E:2TZ201 4.5 19.7 1.0 CG E:TYR100 4.5 14.9 1.0 CE1 E:TYR100 4.6 15.3 1.0 CG1 E:ILE99 4.6 14.5 1.0 N E:TYR100 4.7 14.9 1.0 NE2 E:HIS96 4.7 18.4 1.0 CE1 E:HIS96 4.8 18.9 1.0 CD1 E:TYR100 4.8 14.2 1.0 N E:HIS96 4.9 19.5 1.0

Chlorine binding site 6 out of 6 in the Co-Crystal Structure of MDM2(17-111) in Complex with Compound 48


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(17-111) in Complex with Compound 48 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl201 b:20.5 occ:1.00 CL1 E:2TZ201 0.0 20.5 1.0 C10 E:2TZ201 1.8 19.8 1.0 C9 E:2TZ201 2.7 18.5 1.0 C11 E:2TZ201 2.8 20.0 1.0 CG2 E:ILE99 3.8 13.0 1.0 CB E:LEU57 3.8 13.4 1.0 CD1 E:ILE61 3.9 11.8 1.0 CD1 E:LEU57 3.9 14.4 1.0 CZ E:PHE86 4.0 15.5 1.0 CE2 E:PHE86 4.0 15.8 1.0 C8 E:2TZ201 4.0 20.3 1.0 C12 E:2TZ201 4.1 19.5 1.0 CZ E:PHE91 4.4 15.1 1.0 CG E:LEU57 4.4 13.9 1.0 CE1 E:PHE91 4.6 15.2 1.0 C7 E:2TZ201 4.6 20.6 1.0 CD1 E:ILE103 4.6 15.4 1.0 CD2 E:LEU57 5.0 15.6 1.0 C E:LEU57 5.0 13.8 1.0

A.Z.Gonzalez, Z.Li, H.P.Beck, J.Canon, A.Chen, D.Chow, J.Duquette, J.Eksterowicz, B.M.Fox, J.Fu, X.Huang, J.Houze, L.Jin, Y.Li, Y.Ling, M.C.Lo, A.M.Long, L.R.Mcgee, J.Mcintosh, 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, D.Sun, J.C.Medina. Novel Inhibitors of the MDM2-P53 Interaction Featuring Hydrogen Bond Acceptors As Carboxylic Acid Isosteres. J.Med.Chem. V. 57 2963 2014.
ISSN: ISSN 0022-2623
PubMed: 24601644
DOI: 10.1021/JM401911V