Chlorine in PDB 1t4e: Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor

The structure of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor, PDB code: 1t4e was solved by B.L.Grasberger, C.Schubert, H.K.Koblish, T.E.Carver, C.F.Franks, S.Y.Zhao, T.Lu, L.V.Lafrance, D.J.Parks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.91 / 2.60
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.486, 98.486, 74.038, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The structure of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor also contains other interesting chemical elements:

Iodine

(I)

2 atoms

The binding sites of Chlorine atom in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor (pdb code 1t4e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor, PDB code: 1t4e:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl112 b:23.7 occ:1.00 CL1 A:DIZ112 0.0 23.7 1.0 C1 A:DIZ112 1.7 19.7 1.0 C2 A:DIZ112 2.7 20.3 1.0 C6 A:DIZ112 2.7 19.1 1.0 CB A:HIS96 3.5 23.5 1.0 CA A:HIS96 3.6 20.4 1.0 CG A:HIS96 3.6 27.4 1.0 CD1 A:TYR100 3.7 19.4 1.0 CE1 A:TYR100 3.7 19.4 1.0 O A:HIS96 3.7 17.7 1.0 CD2 A:LEU54 4.0 13.1 1.0 C3 A:DIZ112 4.0 20.4 1.0 ND1 A:HIS96 4.0 28.3 1.0 C5 A:DIZ112 4.0 19.2 1.0 C A:HIS96 4.1 18.6 1.0 CD1 A:LEU54 4.1 15.2 1.0 CG2 A:ILE99 4.1 17.1 1.0 CB A:ILE99 4.2 17.9 1.0 CD2 A:HIS96 4.2 28.8 1.0 O A:GLY16 4.3 69.0 1.0 CD1 A:ILE99 4.5 15.9 1.0 C4 A:DIZ112 4.6 20.0 1.0 CA A:GLY16 4.6 68.7 1.0 CE1 A:HIS96 4.7 27.8 1.0 CG A:LEU54 4.7 12.6 1.0 N A:HIS96 4.7 20.7 1.0 NE2 A:HIS96 4.8 29.7 1.0 C A:GLY16 4.8 69.0 1.0 CG1 A:ILE19 4.9 45.2 1.0 CG1 A:ILE99 4.9 16.1 1.0 CG A:TYR100 5.0 19.3 1.0 N A:TYR100 5.0 18.6 1.0

Chlorine binding site 2 out of 4 in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl112 b:21.9 occ:1.00 CL2 A:DIZ112 0.0 21.9 1.0 C21 A:DIZ112 1.7 20.7 1.0 C20 A:DIZ112 2.6 22.6 1.0 C22 A:DIZ112 2.7 22.5 1.0 CD1 A:ILE61 3.5 18.9 1.0 C19 A:DIZ112 3.9 22.1 1.0 CZ A:PHE91 3.9 13.8 1.0 CE1 A:PHE91 4.0 14.0 1.0 CG2 A:ILE99 4.0 17.1 1.0 C23 A:DIZ112 4.0 23.0 1.0 CD1 A:ILE99 4.1 15.9 1.0 CE2 A:PHE86 4.2 21.2 1.0 CZ A:PHE86 4.3 20.8 1.0 CD2 A:LEU57 4.3 19.5 1.0 CG A:LEU57 4.4 17.3 1.0 C18 A:DIZ112 4.5 21.9 1.0 CD2 A:LEU54 4.6 13.1 1.0 CB A:LEU57 4.6 16.1 1.0 CG1 A:ILE99 4.7 16.1 1.0 CG1 A:ILE61 4.8 19.1 1.0 CB A:ILE99 5.0 17.9 1.0

Chlorine binding site 3 out of 4 in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl112 b:27.4 occ:1.00 CL1 B:DIZ112 0.0 27.4 1.0 C1 B:DIZ112 1.7 20.7 1.0 C2 B:DIZ112 2.7 21.7 1.0 C6 B:DIZ112 2.7 20.7 1.0 CE1 B:TYR100 3.6 21.5 1.0 CD1 B:TYR100 3.6 21.0 1.0 O B:HIS96 3.6 24.2 1.0 CA B:HIS96 3.7 26.7 1.0 CB B:HIS96 3.8 27.6 1.0 CG B:HIS96 3.9 29.4 1.0 CB B:ILE99 3.9 14.7 1.0 C3 B:DIZ112 4.0 20.0 1.0 C5 B:DIZ112 4.0 18.0 1.0 CD2 B:LEU54 4.0 15.2 1.0 CG2 B:ILE99 4.1 12.2 1.0 C B:HIS96 4.1 25.2 1.0 CD1 B:ILE99 4.2 13.1 1.0 ND1 B:HIS96 4.3 30.4 1.0 CD2 B:HIS96 4.4 30.3 1.0 CD1 B:LEU54 4.4 17.1 1.0 C4 B:DIZ112 4.6 20.8 1.0 CG1 B:ILE99 4.6 12.8 1.0 CA B:GLY16 4.8 68.1 1.0 CG B:LEU54 4.9 16.2 1.0 CZ B:TYR100 4.9 22.7 1.0 N B:TYR100 4.9 17.0 1.0 N B:HIS96 4.9 27.5 1.0 CE1 B:HIS96 4.9 28.5 1.0 NE2 B:HIS96 4.9 30.3 1.0 N B:SER17 5.0 68.6 1.0 O B:SER17 5.0 68.4 1.0 CG B:TYR100 5.0 19.2 1.0

Chlorine binding site 4 out of 4 in the Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human MDM2 in Complex with A Benzodiazepine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl112 b:16.3 occ:1.00 CL2 B:DIZ112 0.0 16.3 1.0 C21 B:DIZ112 1.7 18.4 1.0 C20 B:DIZ112 2.7 19.4 1.0 C22 B:DIZ112 2.7 18.2 1.0 CD1 B:ILE61 3.7 9.7 1.0 CZ B:PHE91 3.7 19.6 1.0 CG2 B:ILE99 3.8 12.2 1.0 C19 B:DIZ112 4.0 17.4 1.0 CE2 B:PHE86 4.0 18.8 1.0 CE1 B:PHE91 4.0 19.9 1.0 C23 B:DIZ112 4.0 19.4 1.0 CG B:LEU57 4.3 8.5 1.0 CZ B:PHE86 4.3 20.9 1.0 CB B:LEU57 4.4 10.4 1.0 C18 B:DIZ112 4.6 19.4 1.0 CD2 B:LEU57 4.7 9.8 1.0 CD2 B:LEU54 4.7 15.2 1.0 CD1 B:ILE99 4.7 13.1 1.0 CE2 B:PHE91 4.7 19.6 1.0 CG1 B:ILE61 4.8 12.7 1.0

B.L.Grasberger, T.Lu, C.Schubert, D.J.Parks, T.E.Carver, H.K.Koblish, M.D.Cummings, L.V.Lafrance. Discovery and Cocrystal Structure of Benzodiazepinedione HDM2 Antagonists That Activate P53 in Cells J.Med.Chem. V. 48 909 2005.
ISSN: ISSN 0022-2623
PubMed: 15715460
DOI: 10.1021/JM049137G