Chlorine in PDB 1yrs: Crystal Structure of Ksp in Complex with Inhibitor 1

The structure of Crystal Structure of Ksp in Complex with Inhibitor 1, PDB code: 1yrs was solved by C.D.Cox, M.J.Breslin, B.J.Mariano, P.J.Coleman, C.A.Buser, E.S.Walsh, K.Hamilton, N.E.Kohl, M.Torrent, Y.Yan, L.C.Kuo, G.D.Hartman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.300, 79.800, 159.600, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 31

The structure of Crystal Structure of Ksp in Complex with Inhibitor 1 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ksp in Complex with Inhibitor 1 (pdb code 1yrs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ksp in Complex with Inhibitor 1, PDB code: 1yrs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ksp in Complex with Inhibitor 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Ksp in Complex with Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:34.6 occ:1.00 CL35 A:L47604 0.0 34.6 1.0 C4 A:L47604 1.7 35.8 1.0 C3 A:L47604 2.7 37.3 1.0 C5 A:L47604 2.7 34.9 1.0 C15 A:L47604 2.9 36.6 1.0 C11 A:L47604 3.0 37.4 1.0 CB A:GLU116 3.3 17.6 1.0 CB A:ILE136 3.5 17.2 1.0 CD A:PRO137 3.5 18.4 1.0 CG2 A:ILE136 3.6 16.1 1.0 CA A:GLU116 3.6 18.7 1.0 CD1 A:ILE136 3.8 9.4 1.0 O A:GLU116 3.9 17.2 1.0 C6 A:L47604 4.0 36.5 1.0 C2 A:L47604 4.0 36.4 1.0 CD1 A:LEU214 4.1 20.1 1.0 CG A:GLU116 4.1 19.9 1.0 CG1 A:ILE136 4.1 15.3 1.0 C14 A:L47604 4.2 35.7 1.0 C A:GLU116 4.2 18.4 1.0 CD2 A:LEU214 4.2 19.4 1.0 CD A:GLU116 4.3 20.3 1.0 N12 A:L47604 4.3 40.4 1.0 N A:PRO137 4.4 17.0 1.0 CG A:PRO137 4.5 18.5 1.0 OE2 A:GLU116 4.5 23.5 1.0 C1 A:L47604 4.5 36.5 1.0 CG A:LEU214 4.7 21.0 1.0 OE1 A:GLU116 4.7 21.3 1.0 CA A:ILE136 4.7 17.3 1.0 C26 A:L47604 4.8 29.8 1.0 C18 A:L47604 4.8 31.8 1.0 N13 A:L47604 4.8 40.6 1.0 N A:GLU116 4.9 18.2 1.0 O A:MET115 4.9 19.2 1.0 C A:ILE136 5.0 16.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ksp in Complex with Inhibitor 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Ksp in Complex with Inhibitor 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:40.1 occ:1.00 CL35 B:L47603 0.0 40.1 1.0 C4 B:L47603 1.7 37.8 1.0 C5 B:L47603 2.7 36.2 1.0 C3 B:L47603 2.7 38.6 1.0 C15 B:L47603 3.0 38.6 1.0 C11 B:L47603 3.1 37.8 1.0 CG B:GLU116 3.4 18.8 1.0 CG2 B:ILE136 3.5 20.6 1.0 CB B:ILE136 3.6 20.9 1.0 CB B:GLU116 3.7 17.8 1.0 CD2 B:LEU214 3.8 27.8 1.0 CD B:PRO137 3.8 19.1 1.0 CD1 B:ILE136 3.9 19.1 1.0 CD1 B:LEU214 4.0 26.7 1.0 CA B:GLU116 4.0 18.7 1.0 C6 B:L47603 4.0 37.5 1.0 C2 B:L47603 4.1 37.8 1.0 C14 B:L47603 4.3 40.2 1.0 O B:GLU116 4.3 14.5 1.0 CD B:GLU116 4.3 20.2 1.0 CG1 B:ILE136 4.4 21.4 1.0 CG B:LEU214 4.4 28.8 1.0 N12 B:L47603 4.5 40.9 1.0 N B:PRO137 4.5 18.8 1.0 C B:GLU116 4.5 18.4 1.0 C1 B:L47603 4.6 36.7 1.0 CG B:PRO137 4.8 19.1 1.0 OE1 B:GLU116 4.8 23.9 1.0 CB B:LEU214 4.8 27.7 1.0 CA B:ILE136 4.9 20.5 1.0 O B:MET115 4.9 17.6 1.0 C18 B:L47603 5.0 36.2 1.0 OE2 B:GLU116 5.0 21.0 1.0

C.D.Cox, M.J.Breslin, B.J.Mariano, P.J.Coleman, C.A.Buser, E.S.Walsh, K.Hamilton, H.E.Huber, N.E.Kohl, M.Torrent, Y.Yan, L.C.Kuo, G.D.Hartman. Kinesin Spindle Protein (Ksp) Inhibitors. Part 1: the Discovery of 3,5-Diaryl-4,5-Dihydropyrazoles As Potent and Selective Inhibitors of the Mitotic Kinesin Ksp Bioorg.Med.Chem.Lett. V. 15 2041 2005.
ISSN: ISSN 0960-894X
PubMed: 15808464
DOI: 10.1016/J.BMCL.2005.02.055