Chlorine in PDB 6f1x: Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative)

All present enzymatic activity of Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative):
3.6.1.55; 3.6.1.56;

The structure of Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative), PDB code: 6f1x was solved by J.Viklund, A.Talagas, L.Tresaugues, M.Andersson, U.Ericsson, R.Forsblom, T.Ginman, K.Hallberg, J.Lindstrom, L.Persson, C.Silvander, F.Rahm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.68 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.380, 67.270, 82.290, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.5

The binding sites of Chlorine atom in the Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative) (pdb code 6f1x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative), PDB code: 6f1x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl200 b:30.3 occ:1.00 CL1 A:C9Q200 0.0 30.3 1.0 C13 A:C9Q200 1.8 30.2 1.0 C14 A:C9Q200 2.7 30.2 1.0 C12 A:C9Q200 2.8 27.2 1.0 O A:THR8 3.2 17.0 1.0 CD2 A:TYR7 3.9 20.2 1.0 N A:GLY37 4.0 21.9 1.0 C15 A:C9Q200 4.0 29.4 1.0 CB A:TYR7 4.0 18.1 1.0 O A:HOH372 4.1 43.6 1.0 C11 A:C9Q200 4.1 25.0 1.0 C A:THR8 4.2 18.3 1.0 CG1 A:VAL83 4.3 18.8 1.0 CG A:TYR7 4.3 18.3 1.0 CA A:GLY37 4.3 23.1 1.0 CD1 A:LEU9 4.4 20.9 1.0 C A:GLY36 4.4 24.3 1.0 C16 A:C9Q200 4.6 27.8 1.0 CB A:LEU9 4.6 18.7 1.0 O A:GLY37 4.7 21.0 1.0 N A:THR8 4.7 17.2 1.0 CE A:MET81 4.7 34.1 1.0 CG2 A:VAL83 4.7 17.8 1.0 CA A:GLY36 4.7 22.9 1.0 C A:GLY37 4.8 20.9 1.0 CE2 A:TYR7 4.9 20.2 1.0 N A:LEU9 4.9 17.4 1.0 CA A:LEU9 4.9 17.8 1.0 CG A:LEU9 5.0 20.6 1.0

Chlorine binding site 2 out of 2 in the Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Complex Between MTH1 and Compound 7 (A 7-Azaindole-2-Amide Derivative) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl200 b:38.7 occ:1.00 CL1 B:C9Q200 0.0 38.7 1.0 C13 B:C9Q200 1.8 35.3 1.0 C14 B:C9Q200 2.8 34.5 1.0 C12 B:C9Q200 2.8 33.8 1.0 O B:THR8 3.1 22.9 1.0 CB B:TYR7 3.9 20.6 1.0 CD2 B:TYR7 3.9 24.9 1.0 N B:GLY37 4.0 23.5 1.0 C15 B:C9Q200 4.1 32.8 1.0 O B:HOH346 4.1 39.1 1.0 C B:THR8 4.1 21.9 1.0 C11 B:C9Q200 4.1 31.8 1.0 CA B:GLY37 4.3 22.5 1.0 CG B:TYR7 4.3 22.8 1.0 CD1 B:LEU9 4.4 25.8 1.0 CG1 B:VAL83 4.5 21.1 1.0 C B:GLY36 4.5 23.2 1.0 N B:THR8 4.6 21.6 1.0 C16 B:C9Q200 4.6 32.5 1.0 CB B:LEU9 4.6 23.8 1.0 CE B:MET81 4.7 35.3 1.0 O B:GLY37 4.7 20.7 1.0 CG2 B:VAL83 4.8 19.9 1.0 C B:GLY37 4.8 21.8 1.0 CA B:GLY36 4.9 24.3 1.0 N B:LEU9 4.9 22.0 1.0 CA B:LEU9 4.9 23.1 1.0 CE2 B:TYR7 4.9 24.1 1.0 CA B:THR8 5.0 22.7 1.0 CG B:LEU9 5.0 25.6 1.0

F.Rahm, J.Viklund, L.Tresaugues, M.Ellermann, A.Giese, U.Ericsson, R.Forsblom, T.Ginman, J.Gunther, K.Hallberg, J.Lindstrom, L.B.Persson, C.Silvander, A.Talagas, L.Diaz-Saez, O.Fedorov, K.V.M.Huber, I.Panagakou, P.Siejka, M.Gorjanacz, M.Bauser, M.Andersson. Creation of A Novel Class of Potent and Selective Mutt Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design. J. Med. Chem. V. 61 2533 2018.
ISSN: ISSN 1520-4804
PubMed: 29485874
DOI: 10.1021/ACS.JMEDCHEM.7B01884