Chlorine in PDB 5mpj: 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine

All present enzymatic activity of 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine:
2.7.11.1;

The structure of 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine, PDB code: 5mpj was solved by P.Brear, C.De Fusco, K.Georgiou, J.Iegre, H.Sore, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.29 / 2.14
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	64.760, 68.460, 334.740, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 24.1

The binding sites of Chlorine atom in the 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine (pdb code 5mpj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine, PDB code: 5mpj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:96.5 occ:0.50 CL A:J2P403 0.0 96.5 0.5 C7 A:J2P403 1.7 88.1 0.5 C5 A:J2P403 1.9 85.1 0.5 C6 A:J2P403 2.6 86.7 0.5 C8 A:J2P403 2.7 82.8 0.5 C6 A:J2P403 2.7 86.7 0.5 C4 A:J2P403 2.8 83.5 0.5 C9 A:J2P403 2.9 86.9 0.5 C10 A:J2P403 3.0 86.5 0.5 C9 A:J2P403 3.1 86.9 0.5 C14 A:J2P403 3.3 88.4 0.5 CE A:MET221 3.3 32.3 1.0 CB A:VAL162 3.5 19.4 1.0 CG1 A:VAL162 3.6 18.9 1.0 CG2 A:VAL162 3.7 18.4 1.0 SD A:MET221 3.8 35.3 1.0 C14 A:J2P403 3.8 88.4 0.5 C7 A:J2P403 3.9 88.1 0.5 CA A:PRO159 3.9 20.7 1.0 C5 A:J2P403 4.0 85.1 0.5 C3 A:J2P403 4.0 80.2 0.5 C11 A:J2P403 4.0 87.4 0.5 C3 A:J2P403 4.0 80.2 0.5 CD1 A:ILE140 4.0 18.1 1.0 C10 A:J2P403 4.0 86.5 0.5 C13 A:J2P403 4.3 89.2 0.5 C8 A:J2P403 4.4 82.8 0.5 C4 A:J2P403 4.5 83.5 0.5 O A:PRO159 4.5 25.4 1.0 N A:PRO159 4.6 20.9 1.0 CB A:PRO159 4.6 21.3 1.0 C13 A:J2P403 4.7 89.2 0.5 C12 A:J2P403 4.7 88.9 0.5 C A:PRO159 4.8 26.5 1.0 O A:LYS158 4.8 23.3 1.0 CD1 A:ILE164 4.8 34.4 1.0 CA A:VAL162 4.9 17.8 1.0 CG A:PRO159 4.9 25.1 1.0 C11 A:J2P403 4.9 87.4 0.5 C A:LYS158 4.9 24.8 1.0 CG A:MET221 5.0 28.9 1.0

Chlorine binding site 2 out of 2 in the 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1-(2-Chloro-[1,1'-Biphenyl]-4-Yl)-N-Methylethanamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:96.5 occ:0.50 CL A:J2P403 0.0 96.5 0.5 C5 A:J2P403 1.7 85.1 0.5 C7 A:J2P403 1.7 88.1 0.5 C4 A:J2P403 2.5 83.5 0.5 C8 A:J2P403 2.7 82.8 0.5 C6 A:J2P403 2.7 86.7 0.5 C6 A:J2P403 2.7 86.7 0.5 C9 A:J2P403 3.1 86.9 0.5 C9 A:J2P403 3.2 86.9 0.5 SD A:MET225 3.5 43.0 1.0 C14 A:J2P403 3.7 88.4 0.5 C3 A:J2P403 3.7 80.2 0.5 C10 A:J2P403 3.8 86.5 0.5 CE A:MET225 3.8 40.3 1.0 C7 A:J2P403 3.8 88.1 0.5 C14 A:J2P403 3.8 88.4 0.5 C10 A:J2P403 3.9 86.5 0.5 CD1 A:LEU128 3.9 61.9 1.0 C3 A:J2P403 4.0 80.2 0.5 C5 A:J2P403 4.0 85.1 0.5 CE1 A:PHE121 4.0 95.7 1.0 CD1 A:PHE121 4.1 95.2 1.0 C8 A:J2P403 4.2 82.8 0.5 CD2 A:TYR125 4.4 94.8 1.0 C4 A:J2P403 4.5 83.5 0.5 C13 A:J2P403 4.6 89.2 0.5 CG A:MET225 4.7 34.9 1.0 CB A:LEU124 4.7 90.5 1.0 C11 A:J2P403 4.7 87.4 0.5 CD2 A:LEU124 4.8 95.7 1.0 N A:TYR125 4.8 91.1 1.0 C2 A:J2P403 4.9 74.2 0.5 C13 A:J2P403 4.9 89.2 0.5 C11 A:J2P403 4.9 87.4 0.5 CA A:TYR125 4.9 90.2 1.0 CE2 A:TYR125 5.0 95.5 1.0

C.De Fusco, P.Brear, J.Iegre, K.H.Georgiou, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach Leading to the Discovery of A Novel Binding Site and the Selective CK2 Inhibitor CAM4066. Bioorg. Med. Chem. V. 25 3471 2017.
ISSN: ESSN 1464-3391
PubMed: 28495381
DOI: 10.1016/J.BMC.2017.04.037