Chlorine in PDB 5u6c: Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor

All present enzymatic activity of Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor:
2.7.10.1;

The structure of Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor, PDB code: 5u6c was solved by K.S.Gajiwala, R.A.Ferre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.34 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.692, 92.330, 69.269, 90.00, 100.80, 90.00
R / Rfree (%)	21.1 / 25.7

The structure of Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor (pdb code 5u6c). 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 the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor, PDB code: 5u6c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor


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 the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9001 b:39.2 occ:1.00 CL25 A:7YS9001 0.0 39.2 1.0 C20 A:7YS9001 1.7 32.6 1.0 C21 A:7YS9001 2.7 30.5 1.0 C16 A:7YS9001 2.7 28.3 1.0 F24 A:7YS9001 2.9 26.5 1.0 O18 A:7YS9001 3.0 28.8 1.0 C17 A:7YS9001 3.1 26.4 1.0 C19 A:7YS9001 3.4 22.2 1.0 O A:HOH9132 3.6 43.1 1.0 CB A:ALA740 3.7 25.1 1.0 O A:HOH9148 3.7 31.0 1.0 C1 A:7YS9001 3.9 30.3 1.0 CD1 A:LEU671 3.9 27.2 1.0 C22 A:7YS9001 4.0 30.3 1.0 C15 A:7YS9001 4.0 29.2 1.0 SD A:MET650 4.1 33.6 1.0 CE A:MET650 4.1 29.8 1.0 N A:ASP741 4.1 29.0 1.0 CG A:MET730 4.1 27.0 1.0 N32 A:7YS9001 4.2 26.4 1.0 C2 A:7YS9001 4.4 30.0 1.0 SD A:MET730 4.5 30.9 1.0 C23 A:7YS9001 4.5 28.4 1.0 CA A:ASP741 4.7 29.9 1.0 N6 A:7YS9001 4.8 30.1 1.0 C A:ALA740 4.8 31.0 1.0 CA A:ALA740 4.9 24.9 1.0 CB A:ASP741 4.9 31.8 1.0 CE A:MET730 5.0 27.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor


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 the Mer Kinase Domain in Complex with A Macrocyclic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl9001 b:41.9 occ:1.00 CL25 B:7YS9001 0.0 41.9 1.0 C20 B:7YS9001 1.7 34.6 1.0 C21 B:7YS9001 2.7 32.6 1.0 C16 B:7YS9001 2.7 30.6 1.0 F24 B:7YS9001 2.9 30.0 1.0 O18 B:7YS9001 3.0 29.0 1.0 C17 B:7YS9001 3.1 29.8 1.0 C19 B:7YS9001 3.4 28.4 1.0 CB B:ALA740 3.6 27.5 1.0 OD1 B:ASP741 3.8 52.9 1.0 SD B:MET650 3.9 38.9 1.0 C22 B:7YS9001 4.0 31.6 1.0 C15 B:7YS9001 4.0 31.3 1.0 N B:ASP741 4.0 35.1 1.0 C1 B:7YS9001 4.0 30.4 1.0 CE B:MET650 4.1 35.9 1.0 CG B:MET730 4.2 26.1 1.0 CD1 B:LEU671 4.2 31.3 1.0 CB B:ASP741 4.3 39.5 1.0 N32 B:7YS9001 4.4 30.2 1.0 C23 B:7YS9001 4.5 31.7 1.0 CG B:ASP741 4.5 53.9 1.0 CA B:ASP741 4.5 37.4 1.0 SD B:MET730 4.5 30.0 1.0 C2 B:7YS9001 4.6 30.1 1.0 C B:ALA740 4.7 35.2 1.0 CA B:ALA740 4.8 27.2 1.0 N6 B:7YS9001 4.8 28.6 1.0

K.S.Gajiwala, N.Grodsky, B.Bolanos, J.Feng, R.Ferre, S.Timofeevski, M.Xu, B.W.Murray, T.W.Johnson, A.Stewart. The Axl Kinase Domain in Complex with A Macrocyclic Inhibitor Offers First Structural Insights Into An Active Tam Receptor Kinase. J. Biol. Chem. V. 292 15705 2017.
ISSN: ESSN 1083-351X
PubMed: 28724631
DOI: 10.1074/JBC.M116.771485