Chlorine in PDB 8p5j: Kinase Domain of Mutant Human ULK1 in Complex with Compound WZ4003

All present enzymatic activity of Kinase Domain of Mutant Human ULK1 in Complex with Compound WZ4003:
2.7.11.1;

The structure of Kinase Domain of Mutant Human ULK1 in Complex with Compound WZ4003, PDB code: 8p5j was solved by T.Battista, M.S.Semrau, A.Heroux, G.Lolli, P.Storici, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.28 / 2.16
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.09, 96.09, 108.9, 90, 90, 90
R / Rfree (%)	16.8 / 20

The structure of Kinase Domain of Mutant Human ULK1 in Complex with Compound WZ4003 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Kinase Domain of Mutant Human ULK1 in Complex with Compound WZ4003 (pdb code 8p5j). 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 Mutant Human ULK1 in Complex with Compound WZ4003, PDB code: 8p5j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound WZ4003


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 Mutant Human ULK1 in Complex with Compound WZ4003 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:53.2 occ:1.00 CL1 A:WYT301 0.0 53.2 1.0 C13 A:WYT301 1.8 36.2 1.0 C10 A:WYT301 2.7 37.9 1.0 C12 A:WYT301 2.7 37.1 1.0 H11 A:WYT301 2.8 36.5 1.0 O2 A:WYT301 2.9 41.6 1.0 HB2 A:MET92 3.1 40.2 1.0 HB3 A:ALA44 3.1 36.0 1.0 HG13 A:VAL76 3.2 36.6 1.0 HB3 A:MET92 3.5 40.3 1.0 O A:HOH432 3.5 48.9 1.0 HD2 A:LYS46 3.6 59.0 1.0 HB1 A:ALA44 3.6 36.0 1.0 CB A:MET92 3.7 39.8 1.0 H8 A:WYT301 3.7 48.9 1.0 SD A:MET92 3.7 51.0 1.0 CB A:ALA44 3.8 36.2 1.0 HG13 A:VAL30 3.9 40.7 1.0 N2 A:WYT301 4.0 40.1 1.0 N3 A:WYT301 4.0 35.2 1.0 O A:GLU93 4.1 34.4 1.0 HB2 A:ALA44 4.1 36.0 1.0 C6 A:WYT301 4.1 41.5 1.0 CG1 A:VAL76 4.1 37.1 1.0 CG A:MET92 4.1 43.5 1.0 HE3 A:LYS46 4.2 61.8 1.0 HG12 A:VAL76 4.2 36.6 1.0 C7 A:WYT301 4.3 49.1 1.0 HG3 A:MET92 4.4 43.9 1.0 HE1 A:MET92 4.4 52.1 1.0 C11 A:WYT301 4.4 34.8 1.0 HD11 A:LEU145 4.5 37.6 1.0 CD A:LYS46 4.5 57.8 1.0 HG11 A:VAL76 4.5 36.6 1.0 HG11 A:VAL30 4.5 40.7 1.0 CE A:MET92 4.6 53.0 1.0 CG1 A:VAL30 4.6 41.2 1.0 HG21 A:VAL76 4.7 40.5 1.0 HD13 A:LEU145 4.7 37.6 1.0 HZ2 A:LYS46 4.7 64.5 1.0 CE A:LYS46 4.8 61.9 1.0 HE3 A:MET92 4.8 52.2 1.0 HB2 A:LYS46 4.9 45.2 1.0 HG3 A:LYS46 5.0 54.7 1.0 CD1 A:LEU145 5.0 38.1 1.0 HG21 A:VAL30 5.0 41.7 1.0

Chlorine binding site 2 out of 2 in the Kinase Domain of Mutant Human ULK1 in Complex with Compound WZ4003


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 Mutant Human ULK1 in Complex with Compound WZ4003 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:65.1 occ:1.00 CL1 B:WYT301 0.0 65.1 1.0 C13 B:WYT301 1.7 48.4 1.0 C12 B:WYT301 2.7 48.6 1.0 C10 B:WYT301 2.7 46.9 1.0 H11 B:WYT301 2.8 49.0 1.0 O2 B:WYT301 3.0 57.5 1.0 HB2 B:MET92 3.1 45.8 1.0 HB3 B:ALA44 3.2 44.9 1.0 HE3 B:LYS46 3.2 69.5 1.0 HG13 B:VAL76 3.3 42.5 1.0 O B:HOH401 3.3 65.3 1.0 HB3 B:MET92 3.5 45.9 1.0 CB B:MET92 3.7 43.8 1.0 HB1 B:ALA44 3.7 44.9 1.0 HE2 B:LYS46 3.8 69.6 1.0 SD B:MET92 3.8 60.7 1.0 CB B:ALA44 3.9 46.0 1.0 HG13 B:VAL30 3.9 43.8 1.0 CE B:LYS46 3.9 71.5 1.0 N2 B:WYT301 4.0 47.7 1.0 N3 B:WYT301 4.0 50.2 1.0 O B:GLU93 4.1 45.2 1.0 CG1 B:VAL76 4.1 45.9 1.0 HZ3 B:LYS46 4.1 71.5 1.0 CG B:MET92 4.2 55.2 1.0 HB2 B:ALA44 4.2 44.9 1.0 HG12 B:VAL76 4.2 42.5 1.0 C6 B:WYT301 4.2 71.1 1.0 H8 B:WYT301 4.2 75.9 1.0 HD11 B:LEU145 4.3 44.9 1.0 HG3 B:MET92 4.3 53.1 1.0 C11 B:WYT301 4.4 50.0 1.0 HG11 B:VAL30 4.5 43.8 1.0 HG11 B:VAL76 4.5 42.4 1.0 HD13 B:LEU145 4.5 44.9 1.0 HE1 B:MET92 4.6 53.6 1.0 NZ B:LYS46 4.6 71.7 1.0 CG1 B:VAL30 4.7 43.7 1.0 C7 B:WYT301 4.7 76.6 1.0 HG21 B:VAL76 4.7 41.7 1.0 CE B:MET92 4.7 51.7 1.0 CD1 B:LEU145 4.8 46.2 1.0 HD12 B:LEU145 4.8 45.0 1.0 HG21 B:VAL30 4.9 46.1 1.0 HE3 B:MET92 4.9 53.7 1.0 HB2 B:LYS46 4.9 55.9 1.0 HZ2 B:LYS46 5.0 71.6 1.0

T.Battista, M.S.Semrau, G.Lolli, P.Storici. Crystal Structures of ULK1 in Complex with Kcgs Compounds To Be Published.