Chlorine in PDB 3lcd: Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R

All present enzymatic activity of Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R:
2.7.10.1;

The structure of Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R, PDB code: 3lcd was solved by S.Kamtekar, J.E.Day, B.A.Reitz, K.J.Mathis, M.J.Meyers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.649, 74.125, 91.024, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 26.5

The binding sites of Chlorine atom in the Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R (pdb code 3lcd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R, PDB code: 3lcd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl923 b:35.1 occ:1.00 CL12 A:BDY923 0.0 35.1 1.0 C11 A:BDY923 1.7 32.7 1.0 C13 A:BDY923 2.6 32.3 1.0 C10 A:BDY923 2.7 31.2 1.0 C9 A:BDY923 3.0 29.1 1.0 O A:LEU588 3.3 17.1 1.0 C A:LEU588 3.5 17.8 1.0 N6 A:BDY923 3.6 29.9 1.0 C19 A:BDY923 3.6 33.5 1.0 N A:GLY589 3.7 19.3 1.0 CA A:GLY589 3.8 20.4 1.0 C14 A:BDY923 3.9 32.1 1.0 C16 A:BDY923 4.0 31.1 1.0 CB A:LEU588 4.0 16.9 1.0 O A:HOH34 4.1 18.5 1.0 N8 A:BDY923 4.2 28.4 1.0 C20 A:BDY923 4.3 34.7 1.0 C7 A:BDY923 4.4 28.6 1.0 CA A:LEU588 4.4 17.1 1.0 C15 A:BDY923 4.4 31.5 1.0 C18 A:BDY923 4.5 32.6 1.0 C5 A:BDY923 4.6 30.3 1.0

Chlorine binding site 2 out of 2 in the Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inhibitor Bound to A Dfg-in Structure of the Kinase Domain of Csf-1R within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl923 b:33.5 occ:1.00 CL17 A:BDY923 0.0 33.5 1.0 C16 A:BDY923 1.7 31.1 1.0 C15 A:BDY923 2.6 31.5 1.0 O A:HOH14 2.7 9.2 1.0 C10 A:BDY923 2.7 31.2 1.0 N8 A:BDY923 3.0 28.4 1.0 O A:HOH47 3.1 10.2 1.0 C9 A:BDY923 3.1 29.1 1.0 N A:ASP796 3.5 16.9 1.0 CD2 A:LEU785 3.7 13.8 1.0 C14 A:BDY923 3.9 32.1 1.0 C11 A:BDY923 4.0 32.7 1.0 C7 A:BDY923 4.1 28.6 1.0 CA A:ASP796 4.1 17.4 1.0 CA A:GLY795 4.2 16.9 1.0 C A:GLY795 4.2 17.0 1.0 CB A:ASP796 4.2 17.6 1.0 C13 A:BDY923 4.5 32.3 1.0 N1 A:BDY923 4.5 28.8 1.0 C2 A:BDY923 4.7 29.2 1.0 CD1 A:LEU785 4.8 15.8 1.0 CG A:LEU785 4.8 15.1 1.0 N6 A:BDY923 4.9 29.9 1.0 O A:HOH22 4.9 23.4 1.0

M.J.Meyers, M.Pelc, S.Kamtekar, J.Day, G.I.Poda, M.K.Hall, M.L.Michener, B.A.Reitz, K.J.Mathis, B.S.Pierce, M.D.Parikh, D.A.Mischke, S.A.Long, J.J.Parlow, D.R.Anderson, A.Thorarensen. Structure-Based Drug Design Enables Conversion of A Dfg-in Binding Csf-1R Kinase Inhibitor to A Dfg-Out Binding Mode Bioorg.Med.Chem.Lett. V. 20 1543 2010.
ISSN: ISSN 0960-894X
PubMed: 20137931
DOI: 10.1016/J.BMCL.2010.01.078