Chlorine in PDB 2yhi: Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16

All present enzymatic activity of Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16:
1.5.1.33;

The structure of Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16, PDB code: 2yhi was solved by E.Nerini, A.Dawson, W.N.Hunter, M.P.Costi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.41 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.280, 90.740, 84.290, 90.00, 115.66, 90.00
R / Rfree (%)	17.9 / 20.7

The binding sites of Chlorine atom in the Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16 (pdb code 2yhi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16, PDB code: 2yhi:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1270 b:51.6 occ:1.00 CLA A:W161270 0.0 51.6 1.0 CAC A:W161270 1.8 49.6 1.0 CAD A:W161270 2.7 49.5 1.0 C1 A:DTV1271 3.5 37.9 1.0 CE2 A:TRP221 3.5 25.3 1.0 NE1 A:TRP221 3.8 24.8 1.0 CZ2 A:TRP221 3.8 25.8 1.0 CAI A:W161270 3.8 49.2 1.0 CE A:MET213 3.8 26.8 1.0 CG1 A:VAL206 3.8 17.3 1.0 CD2 A:TRP221 3.9 24.9 1.0 S1 A:DTV1271 4.1 34.7 1.0 NAF A:W161270 4.2 48.5 1.0 CD1 A:TRP221 4.2 24.9 1.0 CH2 A:TRP221 4.3 25.7 1.0 CG A:TRP221 4.3 23.9 1.0 CE3 A:TRP221 4.4 25.4 1.0 CZ3 A:TRP221 4.6 25.8 1.0 SG A:CYS168 4.7 27.0 1.0 C2 A:DTV1271 4.8 38.2 1.0 CD1 A:LEU209 4.9 23.1 1.0

Chlorine binding site 2 out of 4 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1270 b:51.9 occ:1.00 CLA B:W161270 0.0 51.9 1.0 CAC B:W161270 1.8 49.6 1.0 CAD B:W161270 2.7 49.3 1.0 O2 B:DTU1271 3.4 41.6 1.0 CE2 B:TRP221 3.7 25.9 1.0 CAI B:W161270 3.8 48.9 1.0 CD2 B:TRP221 3.9 25.4 1.0 CG1 B:VAL206 3.9 16.9 1.0 CZ2 B:TRP221 3.9 26.4 1.0 NE1 B:TRP221 4.0 25.2 1.0 CE B:MET213 4.1 32.8 1.0 C1 B:DTU1271 4.1 36.7 1.0 NAF B:W161270 4.2 48.0 1.0 CE3 B:TRP221 4.3 25.7 1.0 CH2 B:TRP221 4.3 26.5 1.0 CG B:TRP221 4.3 25.0 1.0 S1 B:DTU1271 4.3 35.7 1.0 C2 B:DTU1271 4.3 40.5 1.0 CD1 B:TRP221 4.4 25.2 1.0 CZ3 B:TRP221 4.4 25.9 1.0 C4 B:DTU1271 4.6 44.0 1.0 SG B:CYS168 4.7 28.2 1.0 CD1 B:LEU209 4.8 23.6 0.5

Chlorine binding site 3 out of 4 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1270 b:52.1 occ:1.00 CLA C:W161270 0.0 52.1 1.0 CAC C:W161270 1.8 49.5 1.0 CAD C:W161270 2.7 48.1 1.0 C1 C:DTT1271 3.7 40.7 1.0 CE2 C:TRP221 3.7 31.6 1.0 CD2 C:TRP221 3.8 31.2 1.0 NE1 C:TRP221 3.9 31.2 1.0 CAI C:W161270 3.9 47.1 1.0 CZ2 C:TRP221 4.0 31.9 1.0 CG1 C:VAL206 4.1 19.7 1.0 CE C:MET213 4.1 44.7 1.0 CG C:TRP221 4.2 30.3 1.0 CD1 C:TRP221 4.2 31.2 1.0 C4 C:DTT1271 4.3 44.5 1.0 CE3 C:TRP221 4.3 31.1 1.0 CD2 C:LEU209 4.3 29.1 1.0 CH2 C:TRP221 4.4 31.6 1.0 C2 C:DTT1271 4.5 42.1 1.0 NAF C:W161270 4.5 46.0 1.0 CZ3 C:TRP221 4.6 31.5 1.0 S1 C:DTT1271 4.7 36.8 1.0 C3 C:DTT1271 5.0 43.4 1.0

Chlorine binding site 4 out of 4 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Trypanosoma Brucei PTR1 in Complex with Inhibitor WH16 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1270 b:50.7 occ:1.00 CLA D:W161270 0.0 50.7 1.0 CAC D:W161270 1.8 47.7 1.0 CAD D:W161270 2.7 47.4 1.0 CE2 D:TRP221 3.5 25.8 1.0 C1 D:DTT1271 3.6 36.0 1.0 CE D:MET213 3.6 27.9 1.0 NE1 D:TRP221 3.7 25.5 1.0 CZ2 D:TRP221 3.7 26.3 1.0 CD2 D:TRP221 3.8 25.1 1.0 CAI D:W161270 3.9 47.0 1.0 CG1 D:VAL206 4.0 16.1 1.0 S1 D:DTT1271 4.1 32.0 1.0 CD1 D:TRP221 4.1 25.0 1.0 CG D:TRP221 4.2 25.0 1.0 CH2 D:TRP221 4.3 25.6 1.0 C2 D:DTT1271 4.3 37.1 1.0 CE3 D:TRP221 4.3 25.3 1.0 NAF D:W161270 4.5 45.9 1.0 C4 D:DTT1271 4.5 39.2 1.0 CZ3 D:TRP221 4.5 25.0 1.0 SG D:CYS168 4.8 25.1 1.0 CD1 D:LEU209 4.8 21.6 1.0

P.Linciano, A.Dawson, I.Pohner, D.M.Costa, M.S.Sa, A.Cordeiro-Da-Silva, R.Luciani, S.Gul, G.Witt, B.Ellinger, M.Kuzikov, P.Gribbon, J.Reinshagen, M.Wolf, B.Behrens, V.Hannaert, P.A.M.Michels, E.Nerini, C.Pozzi, F.Di Pisa, G.Landi, N.Santarem, S.Ferrari, P.Saxena, S.Lazzari, G.Cannazza, L.H.Freitas-Junior, C.B.Moraes, B.S.Pascoalino, L.M.Alcantara, C.P.Bertolacini, V.Fontana, U.Wittig, W.Muller, R.C.Wade, W.N.Hunter, S.Mangani, L.Costantino, M.P.Costi. Exploiting the 2-Amino-1,3,4-Thiadiazole Scaffold to Inhibit Trypanosoma Brucei Pteridine Reductase in Support of Early-Stage Drug Discovery. Acs Omega V. 2 5666 2017.
ISSN: ESSN 2470-1343
PubMed: 28983525
DOI: 10.1021/ACSOMEGA.7B00473