Chlorine in PDB 3g5d: Kinase Domain of Csrc in Complex with Dasatinib

All present enzymatic activity of Kinase Domain of Csrc in Complex with Dasatinib:
2.7.10.2;

The structure of Kinase Domain of Csrc in Complex with Dasatinib, PDB code: 3g5d was solved by C.Grutter, S.Kluter, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.05 / 2.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.190, 63.690, 74.580, 78.71, 89.96, 90.28
R / Rfree (%)	20.6 / 25.7

The binding sites of Chlorine atom in the Kinase Domain of Csrc in Complex with Dasatinib (pdb code 3g5d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Kinase Domain of Csrc in Complex with Dasatinib, PDB code: 3g5d:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Kinase Domain of Csrc in Complex with Dasatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kinase Domain of Csrc in Complex with Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:38.2 occ:1.00 CL A:1N11 0.0 38.2 1.0 C5 A:1N11 1.7 37.0 1.0 C4 A:1N11 2.7 36.5 1.0 C6 A:1N11 2.7 36.3 1.0 N2 A:1N11 2.9 35.9 1.0 C3 A:1N11 3.4 34.1 1.0 CB A:ALA403 3.5 30.8 1.0 O A:1N11 3.6 37.4 1.0 N A:ASP404 3.7 36.9 1.0 CG1 A:VAL323 3.8 22.7 1.0 CB A:VAL323 4.0 25.1 1.0 C9 A:1N11 4.0 36.0 1.0 C7 A:1N11 4.0 36.0 1.0 CA A:ALA403 4.0 31.4 1.0 CG2 A:VAL323 4.2 22.4 1.0 C2 A:1N11 4.4 31.5 1.0 C A:ALA403 4.4 34.1 1.0 CD1 A:LEU393 4.4 21.8 1.0 C8 A:1N11 4.5 35.6 1.0 CA A:ASP404 4.7 40.1 1.0 CE A:MET314 4.7 28.3 1.0 C1 A:1N11 4.8 29.1 1.0 CG2 A:THR338 4.9 28.1 1.0

Chlorine binding site 2 out of 2 in the Kinase Domain of Csrc in Complex with Dasatinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Kinase Domain of Csrc in Complex with Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:39.0 occ:1.00 CL B:1N11 0.0 39.0 1.0 C5 B:1N11 1.7 36.9 1.0 C6 B:1N11 2.7 36.7 1.0 C4 B:1N11 2.7 36.1 1.0 N2 B:1N11 2.9 34.8 1.0 C3 B:1N11 3.4 29.8 1.0 CB B:ALA403 3.5 31.7 1.0 O B:1N11 3.6 31.9 1.0 CG1 B:VAL323 3.8 23.7 1.0 N B:ASP404 3.8 38.8 1.0 C7 B:1N11 4.0 35.8 1.0 C9 B:1N11 4.0 36.7 1.0 CB B:VAL323 4.0 25.6 1.0 OD2 B:ASP404 4.0 49.9 1.0 CA B:ALA403 4.1 32.7 1.0 CD1 B:LEU393 4.2 21.6 1.0 CG2 B:VAL323 4.3 24.4 1.0 C2 B:1N11 4.4 28.9 1.0 C8 B:1N11 4.5 36.6 1.0 C B:ALA403 4.5 35.2 1.0 CA B:ASP404 4.7 42.5 1.0 C1 B:1N11 4.8 25.7 1.0 CG B:ASP404 4.9 47.3 1.0 OG1 B:THR338 5.0 23.3 1.0

M.Getlik, C.Grutter, J.R.Simard, S.Kluter, M.Rabiller, H.B.Rode, A.Robubi, D.Rauh. Hybrid Compound Design to Overcome the Gatekeeper T338M Mutation in Csrc J.Med.Chem. V. 52 3915 2009.
ISSN: ISSN 0022-2623
PubMed: 19462975
DOI: 10.1021/JM9002928