Chlorine in PDB 4ypd: Crystal Structure of DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine

All present enzymatic activity of Crystal Structure of DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine:
2.7.11.1;

The structure of Crystal Structure of DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine, PDB code: 4ypd was solved by V.L.Grum-Tokars, G.Minasov, S.M.Roy, W.F.Anderson, D.M.Watterson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.46 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.853, 62.511, 88.193, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 17.7

The binding sites of Chlorine atom in the Crystal Structure of DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine (pdb code 4ypd). 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 DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine, PDB code: 4ypd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine


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 DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:19.6 occ:0.65 CL A:CL301 0.0 19.6 0.7 CL A:CL301 1.1 24.7 0.3 O A:HOH630 3.0 36.5 1.0 O A:HOH568 3.2 20.2 1.0 N A:ASP161 3.2 16.6 1.0 CA A:ASP161 3.5 18.0 1.0 C7 A:DKG303 3.6 25.6 0.5 NZ A:LYS42 3.6 26.4 1.0 CD1 A:LEU93 3.8 20.7 1.0 C7 A:DKG303 3.8 22.7 0.5 CD A:LYS42 3.9 21.8 1.0 CD1 A:ILE77 4.0 18.2 0.5 CB A:ASP161 4.2 21.0 1.0 CB A:ILE160 4.2 17.6 1.0 CE A:LYS42 4.3 25.4 1.0 C A:ILE160 4.4 17.6 1.0 CD1 A:ILE160 4.5 20.2 1.0 CA A:ILE160 4.7 16.6 1.0 C A:ASP161 4.7 17.7 1.0 N A:PHE162 4.7 16.8 1.0 CG1 A:ILE160 4.7 18.2 1.0 CG A:ASP161 4.7 26.4 1.0 OD1 A:ASP161 4.8 24.4 1.0 OE2 A:GLU64 4.8 20.5 1.0 C4 A:DKG303 4.9 24.8 0.5

Chlorine binding site 2 out of 2 in the Crystal Structure of DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine


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 DAPK1 Catalytic Domain in Complex with the Hinge Binding Fragment 4-Methylpyridazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:24.7 occ:0.35 CL A:CL301 0.0 24.7 0.3 CL A:CL301 1.1 19.6 0.7 O A:HOH568 2.9 20.2 1.0 CD1 A:ILE77 2.9 18.2 0.5 N A:ASP161 3.1 16.6 1.0 CD1 A:LEU93 3.5 20.7 1.0 C7 A:DKG303 3.5 22.7 0.5 C7 A:DKG303 3.6 25.6 0.5 CA A:ASP161 3.7 18.0 1.0 CB A:ILE160 3.8 17.6 1.0 C A:ILE160 4.1 17.6 1.0 O A:HOH630 4.1 36.5 1.0 CA A:ILE160 4.1 16.6 1.0 CG2 A:ILE77 4.3 18.5 0.5 CG1 A:ILE77 4.3 18.0 0.5 NZ A:LYS42 4.4 26.4 1.0 CD A:LYS42 4.6 21.8 1.0 CG2 A:ILE160 4.6 18.1 1.0 N A:PHE162 4.6 16.8 1.0 CG A:LEU93 4.6 18.9 1.0 CB A:ASP161 4.7 21.0 1.0 CG1 A:ILE77 4.7 19.4 0.5 CG1 A:ILE160 4.7 18.2 1.0 C A:ASP161 4.8 17.7 1.0 CD2 A:LEU93 4.8 23.9 1.0 CD1 A:ILE160 4.8 20.2 1.0 C4 A:DKG303 4.8 24.8 0.5 CB A:ILE77 4.9 17.7 0.5

V.L.Grum-Tokars, G.Minasov, S.M.Roy, W.F.Anderson, D.M.Watterson. Crystal Structure of DAPK1 Catalytic Domain in Complex with Hinge Binding Fragments To Be Published.