Chlorine in PDB 6gey: Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)

The structure of Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125), PDB code: 6gey was solved by G.Landi, C.Pozzi, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.41 / 1.56
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.714, 89.968, 82.761, 90.00, 115.55, 90.00
R / Rfree (%)	17.4 / 21.1

The binding sites of Chlorine atom in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125) (pdb code 6gey). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125), PDB code: 6gey:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)


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 4G (F125) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:83.0 occ:0.90 CL1 A:EWT302 0.0 83.0 0.9 CAO A:EWT302 1.9 71.6 0.9 CAN A:EWT302 2.8 71.4 0.9 CAP A:EWT302 2.9 61.2 0.9 O A:HOH590 3.0 28.4 0.4 CL2 A:EWT302 3.1 72.9 0.9 O A:HOH590 3.2 32.2 0.6 CE2 A:PHE97 3.8 22.5 1.0 CE A:MET213 3.9 34.2 1.0 CG A:PRO210 3.9 33.3 1.0 CAM A:EWT302 4.1 69.4 0.9 CAK A:EWT302 4.2 56.5 0.9 CZ A:PHE97 4.3 22.3 1.0 CZ A:PHE171 4.5 19.0 1.0 CAL A:EWT302 4.7 64.5 0.9 CD2 A:PHE97 4.7 20.5 1.0 CB A:PRO210 4.8 31.9 1.0 CD A:PRO210 5.0 28.9 1.0

Chlorine binding site 2 out of 8 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)


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 4G (F125) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:72.9 occ:0.90 CL2 A:EWT302 0.0 72.9 0.9 CAN A:EWT302 1.7 71.4 0.9 CAM A:EWT302 2.7 69.4 0.9 CAO A:EWT302 2.7 71.6 0.9 CL1 A:EWT302 3.1 83.0 0.9 CAL A:EWT302 4.0 64.5 0.9 CAP A:EWT302 4.0 61.2 0.9 CE1 A:PHE171 4.1 19.4 1.0 OE1 A:GLU217 4.2 51.4 1.0 CZ A:PHE171 4.2 19.0 1.0 CAK A:EWT302 4.5 56.5 0.9

Chlorine binding site 3 out of 8 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)


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 4G (F125) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:68.9 occ:0.90 CL1 B:EWT302 0.0 68.9 0.9 CAO B:EWT302 1.8 59.1 0.9 CAN B:EWT302 2.7 61.2 0.9 CAP B:EWT302 2.8 53.7 0.9 CL2 B:EWT302 3.1 67.7 0.9 SG B:CYS168 3.5 34.0 1.0 CE1 B:PHE171 3.7 17.1 1.0 CZ B:PHE171 3.8 17.5 1.0 CB B:CYS168 3.9 24.0 1.0 CZ B:PHE97 4.0 25.3 1.0 CAM B:EWT302 4.0 59.5 0.9 CAK B:EWT302 4.1 52.1 0.9 O B:HOH601 4.1 54.0 1.0 CE2 B:PHE97 4.6 22.1 1.0 CAL B:EWT302 4.6 52.9 0.9 CD1 B:PHE171 4.6 15.2 1.0 CE2 B:PHE171 4.6 17.6 1.0 CZ2 B:TRP221 4.8 38.6 1.0

Chlorine binding site 4 out of 8 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)


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 4G (F125) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:67.7 occ:0.90 CL2 B:EWT302 0.0 67.7 0.9 CAN B:EWT302 1.8 61.2 0.9 CAO B:EWT302 2.8 59.1 0.9 CAM B:EWT302 2.8 59.5 0.9 CL1 B:EWT302 3.1 68.9 0.9 OE2 B:GLU217 3.1 32.8 0.5 O B:HOH601 3.3 54.0 1.0 CE B:MET213 3.9 30.1 1.0 CAP B:EWT302 4.1 53.7 0.9 CAL B:EWT302 4.1 52.9 0.9 NE1 B:TRP221 4.2 32.8 1.0 CD B:GLU217 4.3 29.3 0.5 O B:HOH598 4.3 49.9 1.0 CAK B:EWT302 4.6 52.1 0.9 CE2 B:TRP221 4.7 34.5 1.0 CZ2 B:TRP221 4.8 38.6 1.0 CD1 B:TRP221 5.0 32.5 1.0

Chlorine binding site 5 out of 8 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:42.3 occ:0.30 CL1 C:EWT302 0.0 42.3 0.3 CAO C:EWT302 1.7 36.7 0.3 CAN C:EWT302 2.6 36.1 0.3 CAP C:EWT302 2.8 36.0 0.3 CL2 C:EWT302 2.8 34.4 0.3 NE1 C:TRP221 3.3 43.8 1.0 CAM C:EWT302 3.9 35.6 0.3 CD1 C:TRP221 4.0 39.5 1.0 CE C:MET213 4.0 66.6 1.0 CAK C:EWT302 4.1 34.2 0.3 SD C:MET213 4.2 62.2 1.0 CB C:GLU217 4.3 42.5 1.0 CE2 C:TRP221 4.4 42.8 1.0 CAL C:EWT302 4.5 35.2 0.3 CG C:MET213 4.8 64.3 1.0 O B:HOH564 4.8 30.6 0.5 CZ2 C:TRP221 4.9 38.9 1.0

Chlorine binding site 6 out of 8 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:34.4 occ:0.30 CL2 C:EWT302 0.0 34.4 0.3 CAN C:EWT302 1.7 36.1 0.3 CAO C:EWT302 2.6 36.7 0.3 CAM C:EWT302 2.7 35.6 0.3 CL1 C:EWT302 2.8 42.3 0.3 CAP C:EWT302 3.9 36.0 0.3 CAL C:EWT302 4.0 35.2 0.3 CE1 C:PHE171 4.2 21.4 1.0 CZ C:PHE171 4.3 22.7 1.0 CAK C:EWT302 4.5 34.2 0.3 O B:HOH564 4.8 30.6 0.5 CE C:MET213 4.9 66.6 1.0

Chlorine binding site 7 out of 8 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:96.7 occ:0.90 CL1 D:EWT302 0.0 96.7 0.9 CAO D:EWT302 1.7 76.7 0.9 CAN D:EWT302 2.6 76.2 0.9 CAP D:EWT302 2.7 71.7 0.9 NE1 D:TRP221 2.9 34.3 1.0 CL2 D:EWT302 3.0 66.8 0.9 CD1 D:TRP221 3.6 30.7 1.0 CE D:MET213 3.6 53.0 1.0 CE2 D:TRP221 3.8 34.7 1.0 CAM D:EWT302 3.9 78.3 0.9 CAK D:EWT302 4.0 64.1 0.9 CZ2 D:TRP221 4.2 32.4 1.0 SD D:MET213 4.3 50.2 1.0 CAL D:EWT302 4.4 75.3 0.9 CG D:TRP221 4.7 30.8 1.0 CB D:GLU217 4.8 37.0 1.0 CD2 D:TRP221 4.8 29.9 1.0

Chlorine binding site 8 out of 8 in the Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Trypanosoma Brucei PTR1 in Complex with Inhibitor 4G (F125) within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:66.8 occ:0.90 CL2 D:EWT302 0.0 66.8 0.9 CAN D:EWT302 1.8 76.2 0.9 CAO D:EWT302 2.7 76.7 0.9 CAM D:EWT302 2.7 78.3 0.9 CL1 D:EWT302 3.0 96.7 0.9 CAL D:EWT302 4.0 75.3 0.9 CAP D:EWT302 4.1 71.7 0.9 CE1 D:PHE171 4.1 18.5 1.0 CZ D:PHE171 4.2 19.6 1.0 CAK D:EWT302 4.6 64.1 0.9 CE D:MET213 4.8 53.0 1.0

P.Linciano, C.Pozzi, L.D.Iacono, F.Di Pisa, G.Landi, A.Bonucci, S.Gul, M.Kuzikov, B.Ellinger, G.Witt, N.Santarem, C.Baptista, C.Franco, C.B.Moraes, W.Muller, U.Wittig, R.Luciani, A.Sesenna, A.Quotadamo, S.Ferrari, I.Pohner, A.Cordeiro-Da-Silva, S.Mangani, L.Costantino, M.P.Costi. Enhancement of Benzothiazoles As Pteridine Reductase-1 Inhibitors For the Treatment of Trypanosomatidic Infections. J.Med.Chem. V. 62 3989 2019.
ISSN: ISSN 0022-2623
PubMed: 30908048
DOI: 10.1021/ACS.JMEDCHEM.8B02021