Chlorine in PDB 5xp7: C-Src in Complex with Atp-Chcl

All present enzymatic activity of C-Src in Complex with Atp-Chcl:
2.7.10.2;

The structure of C-Src in Complex with Atp-Chcl, PDB code: 5xp7 was solved by M.Guo, S.Dai, Y.Duan, L.Chen, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.55 / 2.01
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.276, 63.978, 74.003, 101.03, 89.83, 90.60
R / Rfree (%)	16.8 / 19.8

The structure of C-Src in Complex with Atp-Chcl also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the C-Src in Complex with Atp-Chcl (pdb code 5xp7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the C-Src in Complex with Atp-Chcl, PDB code: 5xp7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the C-Src in Complex with Atp-Chcl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of C-Src in Complex with Atp-Chcl within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:0.2 occ:1.00 CL2 A:8C6600 0.0 0.2 1.0 C3A A:8C6600 1.7 0.1 1.0 PA A:8C6600 2.9 0.8 1.0 PB A:8C6600 2.9 0.6 1.0 O2A A:8C6600 3.3 0.7 1.0 O3B A:8C6600 3.3 0.1 1.0 O5' A:8C6600 3.4 78.2 1.0 O2B A:8C6600 3.5 0.9 1.0 CG2 A:VAL281 3.8 48.2 1.0 NZ A:LYS295 3.8 74.5 1.0 C5' A:8C6600 4.1 81.9 1.0 O1A A:8C6600 4.2 0.0 1.0 O1B A:8C6600 4.2 0.2 1.0 CE A:LYS295 4.3 73.3 1.0 O A:GLN275 4.9 94.4 1.0

Chlorine binding site 2 out of 2 in the C-Src in Complex with Atp-Chcl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of C-Src in Complex with Atp-Chcl within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:0.0 occ:1.00 CL2 B:8C6601 0.0 0.0 1.0 C3A B:8C6601 1.7 98.4 1.0 PA B:8C6601 2.9 61.2 1.0 PB B:8C6601 2.9 67.0 1.0 O B:GLY279 3.2 0.5 1.0 O1A B:8C6601 3.3 62.5 1.0 O3B B:8C6601 3.3 64.6 1.0 O5' B:8C6601 3.3 41.8 1.0 O1B B:8C6601 3.5 63.1 1.0 NZ B:LYS295 3.5 65.5 1.0 C B:GLY279 3.5 0.3 1.0 CE B:LYS295 3.7 66.3 1.0 C5' B:8C6601 3.8 39.1 1.0 CG2 B:VAL281 3.9 62.4 1.0 N B:GLU280 4.1 0.1 1.0 CA B:GLY279 4.2 0.2 1.0 O2A B:8C6601 4.2 56.8 1.0 O2B B:8C6601 4.3 67.4 1.0 C B:GLN275 4.3 1.0 1.0 N B:GLY276 4.3 0.1 1.0 CA B:GLU280 4.3 91.3 1.0 N B:GLY279 4.4 0.2 1.0 C B:GLU280 4.4 78.9 1.0 CD B:LYS295 4.5 59.1 1.0 O B:GLN275 4.5 0.6 1.0 CA B:GLY276 4.6 99.0 1.0 CG B:LYS295 4.6 59.2 1.0 O B:GLU280 4.7 70.1 1.0 CA B:GLN275 4.7 96.2 1.0 N B:VAL281 4.7 68.8 1.0

F.Ni, A.Kung, Y.Duan, V.Shah, C.D.Amador, M.Guo, X.Fan, L.Chen, Y.Chen, C.E.Mckenna, C.Zhang. Remarkably Stereospecific Utilization of Atp Alpha , Beta-Halomethylene Analogues By Protein Kinases. J. Am. Chem. Soc. V. 139 7701 2017.
ISSN: ESSN 1520-5126
PubMed: 28535041
DOI: 10.1021/JACS.7B03266