Chlorine in PDB 3tu1: Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist

The structure of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist, PDB code: 3tu1 was solved by S.Wolf, Y.Huang, D.Koes, G.M.Popowicz, C.J.Camacho, T.A.Holak, A.Doemling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	49.950, 59.250, 82.950, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.5

The structure of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist (pdb code 3tu1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist, PDB code: 3tu1:

Chlorine binding site 1 out of 1 in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:20.0 occ:1.00 CL1 A:07G1 0.0 20.0 1.0 C17 A:07G1 1.7 20.2 1.0 C18 A:07G1 2.7 20.4 1.0 C16 A:07G1 2.7 19.5 1.0 CD1 A:ILE61 3.7 19.2 1.0 CG2 A:ILE99 3.9 15.7 1.0 CZ A:PHE91 3.9 14.5 1.0 CB A:LEU57 4.0 22.9 1.0 CE2 A:PHE86 4.0 18.3 1.0 C15 A:07G1 4.0 20.3 1.0 C13 A:07G1 4.0 21.4 1.0 CZ A:PHE86 4.0 18.5 1.0 CG A:LEU57 4.1 23.7 1.0 CE1 A:PHE91 4.2 15.3 1.0 CD2 A:LEU57 4.3 22.9 1.0 C14 A:07G1 4.5 20.7 1.0 CD1 A:ILE103 4.9 15.2 1.0 CD1 A:ILE99 4.9 14.4 1.0 CG1 A:ILE61 5.0 20.6 1.0 C A:LEU57 5.0 22.6 1.0 CE2 A:PHE91 5.0 14.8 1.0

Y.Huang, S.Wolf, D.Koes, G.M.Popowicz, C.J.Camacho, T.A.Holak, A.Domling. Exhaustive Fluorine Scanning Toward Potent P53-MDM2 Antagonists. Chemmedchem V. 7 49 2012.
ISSN: ISSN 1860-7179
PubMed: 21954050
DOI: 10.1002/CMDC.201100428