Chlorine in PDB 2e9v: Structure of H-CHK1 Complexed with A859017

All present enzymatic activity of Structure of H-CHK1 Complexed with A859017:
2.7.11.1;

The structure of Structure of H-CHK1 Complexed with A859017, PDB code: 2e9v was solved by C.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.77 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	45.883, 56.783, 64.595, 92.83, 104.39, 113.86
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Structure of H-CHK1 Complexed with A859017 (pdb code 2e9v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of H-CHK1 Complexed with A859017, PDB code: 2e9v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of H-CHK1 Complexed with A859017


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of H-CHK1 Complexed with A859017 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:43.9 occ:1.00 CL8 A:85A1001 0.0 43.9 1.0 C5 A:85A1001 1.7 43.8 1.0 C4 A:85A1001 2.7 43.2 1.0 C6 A:85A1001 2.7 44.3 1.0 N7 A:85A1001 3.0 46.6 1.0 O A:CYS87 3.6 40.0 1.0 CA A:GLY90 3.7 37.5 1.0 N A:GLY90 3.7 38.6 1.0 C28 A:85A1001 4.0 49.2 1.0 CA A:SER88 4.0 40.5 1.0 C3 A:85A1001 4.1 42.7 1.0 C1 A:85A1001 4.1 43.9 1.0 C A:SER88 4.1 40.5 1.0 O A:SER88 4.1 41.1 1.0 O A:HOH1023 4.2 55.8 1.0 C34 A:85A1001 4.2 51.3 1.0 CD2 A:LEU15 4.4 55.5 1.0 CE1 A:TYR86 4.4 42.1 1.0 C A:CYS87 4.5 39.7 1.0 C29 A:85A1001 4.5 51.0 1.0 N A:GLY89 4.6 40.0 1.0 C2 A:85A1001 4.6 43.1 1.0 C A:GLY89 4.6 39.1 1.0 N A:SER88 4.7 40.1 1.0 OH A:TYR86 4.7 42.2 1.0 CZ A:TYR86 4.9 42.2 1.0

Chlorine binding site 2 out of 2 in the Structure of H-CHK1 Complexed with A859017


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of H-CHK1 Complexed with A859017 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2001 b:44.0 occ:1.00 CL8 B:85A2001 0.0 44.0 1.0 C5 B:85A2001 1.7 42.9 1.0 C4 B:85A2001 2.7 41.2 1.0 C6 B:85A2001 2.7 43.8 1.0 N7 B:85A2001 3.0 46.5 1.0 O B:CYS87 3.6 38.5 1.0 O B:SER88 3.7 40.6 1.0 CA B:GLY90 3.8 40.6 1.0 N B:GLY90 3.8 41.1 1.0 C28 B:85A2001 3.8 49.6 1.0 C34 B:85A2001 3.9 51.2 1.0 C B:SER88 4.0 40.7 1.0 O B:HOH2171 4.0 59.8 1.0 C1 B:85A2001 4.1 42.4 1.0 C3 B:85A2001 4.1 40.1 1.0 CE1 B:TYR86 4.1 40.0 1.0 CA B:SER88 4.1 40.1 1.0 OH B:TYR86 4.2 42.5 1.0 C29 B:85A2001 4.2 51.2 1.0 C B:CYS87 4.5 38.3 1.0 CZ B:TYR86 4.5 40.7 1.0 CD2 B:LEU15 4.6 56.7 1.0 C2 B:85A2001 4.6 41.2 1.0 C B:GLY89 4.7 41.2 1.0 N B:GLY89 4.7 41.0 1.0 N B:SER88 4.8 39.0 1.0 C33 B:85A2001 4.9 52.2 1.0

Y.Tong, A.Claiborne, K.D.Stewart, C.Park, P.Kovar, Z.Chen, R.B.Credo, S.L.Gwaltney, H.Zhang, S.H.Rosenberg, H.L.Sham, T.J.Sowin, N.H.Lin. Structure-Based Design, Synthesis and Biological Evaluation of Potent Selective Macrocyclic CHK1 Inhibitors To Be Published.