Chlorine in PDB 4j74: The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment

The structure of The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment, PDB code: 4j74 was solved by C.Janson, C.Lukacs, U.Kammlott, B.Graves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.40 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	42.950, 68.554, 67.183, 90.00, 90.00, 90.00
R / Rfree (%)	26.5 / 27.6

The binding sites of Chlorine atom in the The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment (pdb code 4j74). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment, PDB code: 4j74:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:16.7 occ:1.00 CL5 A:I18201 0.0 16.7 1.0 C54 A:I18201 1.7 16.6 1.0 C55 A:I18201 2.7 18.3 1.0 C53 A:I18201 2.7 17.0 1.0 CD1 A:ILE57 3.7 12.2 1.0 CZ A:PHE87 3.9 10.3 1.0 CG2 A:ILE95 4.0 10.2 1.0 C56 A:I18201 4.0 19.8 1.0 CE1 A:PHE87 4.0 10.0 1.0 C52 A:I18201 4.0 18.8 1.0 CB A:LEU53 4.1 9.0 1.0 CE2 A:PHE82 4.1 15.9 1.0 CZ A:PHE82 4.3 16.4 1.0 CD1 A:LEU53 4.3 12.6 1.0 CD1 A:ILE95 4.5 11.1 1.0 C51 A:I18201 4.5 21.2 1.0 CD2 A:LEU50 4.7 11.1 1.0 CG1 A:ILE95 4.7 10.4 1.0 CG A:LEU53 4.7 11.3 1.0 CB A:ILE95 5.0 8.6 1.0

Chlorine binding site 2 out of 4 in the The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:15.3 occ:1.00 CL4 A:I18201 0.0 15.3 1.0 C44 A:I18201 1.7 16.2 1.0 C43 A:I18201 2.7 17.5 1.0 C45 A:I18201 2.7 15.3 1.0 CG A:HIS92 3.5 11.7 1.0 CB A:HIS92 3.6 11.9 1.0 CE1 A:TYR96 3.6 12.0 1.0 ND1 A:HIS92 3.7 12.1 1.0 CA A:HIS92 3.7 9.8 1.0 CD1 A:TYR96 3.8 10.5 1.0 O A:HIS92 3.9 10.1 1.0 CG2 A:ILE95 3.9 10.2 1.0 CD2 A:HIS92 4.0 13.1 1.0 CB A:ILE95 4.0 8.6 1.0 C42 A:I18201 4.0 19.2 1.0 C46 A:I18201 4.0 18.5 1.0 CD2 A:LEU50 4.0 11.1 1.0 CD1 A:ILE95 4.2 11.1 1.0 CE1 A:HIS92 4.3 14.2 1.0 C A:HIS92 4.3 9.4 1.0 NE2 A:HIS92 4.4 14.3 1.0 CD1 A:LEU50 4.5 11.9 1.0 C41 A:I18201 4.5 20.9 1.0 CG1 A:ILE95 4.7 10.4 1.0 O A:HOH343 4.9 20.7 1.0 CG A:LEU50 4.9 10.7 1.0 CZ A:TYR96 4.9 11.7 1.0 N A:HIS92 4.9 11.6 1.0

Chlorine binding site 3 out of 4 in the The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:24.3 occ:1.00 CL5 A:I18202 0.0 24.3 1.0 C54 A:I18202 1.8 22.0 1.0 C53 A:I18202 2.7 22.3 1.0 C55 A:I18202 2.7 22.4 1.0 NE2 A:GLN68 3.6 31.4 1.0 O A:HOH414 3.6 13.9 1.0 CB A:TYR63 3.7 10.1 1.0 CD1 A:TYR63 3.7 10.1 1.0 CG A:TYR63 3.9 9.5 1.0 C52 A:I18202 4.0 22.4 1.0 C56 A:I18202 4.0 21.9 1.0 CD A:GLN68 4.2 29.2 1.0 O A:HOH367 4.2 20.2 1.0 O A:HOH326 4.3 13.8 1.0 C51 A:I18202 4.5 21.9 1.0 CE1 A:TYR63 4.6 11.4 1.0 OE1 A:GLN68 4.8 32.4 1.0 CG A:GLN68 4.8 26.5 1.0 CD2 A:TYR63 5.0 10.3 1.0

Chlorine binding site 4 out of 4 in the The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The 1.2A Crystal Structure of Humanized Xenopus MDM2 with RO0503918 - A Nutlin Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:21.0 occ:1.00 CL4 A:I18202 0.0 21.0 1.0 C44 A:I18202 1.7 18.6 1.0 C45 A:I18202 2.7 19.9 1.0 C43 A:I18202 2.7 19.7 1.0 C46 A:I18202 4.0 20.4 1.0 C42 A:I18202 4.0 20.2 1.0 C41 A:I18202 4.5 19.9 1.0

D.C.Fry, C.Wartchow, B.Graves, C.Janson, C.Lukacs, U.Kammlott, C.Belunis, S.Palme, C.Klein, B.Vu. Deconstruction of A Nutlin: Dissecting the Binding Determinants of A Potent Protein-Protein Interaction Inhibitor. Acs Med Chem Lett V. 4 660 2013.
ISSN: ISSN 1948-5875
PubMed: 24900726
DOI: 10.1021/ML400062C