Chlorine in PDB 6spt: High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity

The structure of High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity, PDB code: 6spt was solved by V.Napolitano, M.Dawidowski, V.C.Kalel, R.Fino, L.Emmanouilidis, D.Lenhart, M.Ostertag, M.Kaiser, M.Kolonko, W.Schilebs, P.Maser, I.Tetko, K.Hadian, O.Plettenburg, R.Erdmann, M.Sattler, G.M.Popowicz, G.Dubin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.78 / 1.20
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	45.935, 45.935, 63.733, 90.00, 90.00, 120.00
R / Rfree (%)	10.8 / 15.2

The binding sites of Chlorine atom in the High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity (pdb code 6spt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity, PDB code: 6spt:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl105 b:19.5 occ:0.70 O A:HOH312 2.9 24.4 1.0 O A:HOH296 2.9 18.8 1.0 O A:HOH278 3.6 27.2 0.5 CD A:LYS51 3.9 9.9 0.5 CG1 A:VAL15 4.0 9.9 1.0 O A:HOH288 4.2 27.3 1.0 CB A:LYS51 4.3 8.0 0.5 CD A:LYS51 4.3 9.4 0.5 CG A:LYS51 4.4 9.2 0.5 CG2 A:VAL15 4.5 9.3 1.0 CB A:LYS51 4.5 8.5 0.5 O A:HOH251 4.5 11.7 1.0 NZ A:LYS51 4.5 14.0 0.5 CE A:LYS51 4.7 12.5 0.5 CB A:VAL15 4.7 8.6 1.0 CG A:LYS51 4.7 8.0 0.5 O A:HOH263 4.9 17.9 1.0

Chlorine binding site 2 out of 4 in the High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl106 b:26.1 occ:0.70 O A:HOH333 2.7 26.7 0.5 O A:HOH244 3.0 14.5 1.0 O A:HOH290 3.9 23.4 0.3 O A:HOH309 4.3 28.6 0.7 CD2 A:LEU19 4.5 10.8 1.0 O A:LEU19 4.5 11.4 1.0 CB A:LEU19 4.7 9.5 1.0 NH2 A:ARG24 4.8 11.7 1.0 CG A:LEU19 4.9 9.1 1.0

Chlorine binding site 3 out of 4 in the High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl107 b:24.3 occ:0.70 OE1 A:GLU60 2.5 19.7 0.3 O A:HOH317 2.9 28.4 0.3 S2 A:BME104 3.1 75.1 0.7 N A:THR57 3.1 10.8 1.0 O A:HOH214 3.1 26.6 0.3 CG A:GLU60 3.3 17.1 0.3 CA A:LYS56 3.5 10.1 1.0 CB A:GLU60 3.5 13.2 0.3 CB A:GLU60 3.6 10.6 0.4 CD A:GLU60 3.7 21.6 0.3 CG A:GLU60 3.7 12.3 0.4 C A:LYS56 3.8 10.7 1.0 OG1 A:THR57 3.8 13.1 1.0 CG2 A:THR57 3.9 17.3 1.0 CB A:GLU60 3.9 13.2 0.3 CB A:LYS56 4.0 11.7 1.0 CA A:THR57 4.2 10.7 1.0 CB A:THR57 4.2 13.4 1.0 CD A:LYS56 4.3 13.8 1.0 CG A:GLU60 4.3 12.9 0.3 C2 A:BME104 4.4 72.3 0.7 CD A:GLU60 4.6 24.7 0.3 O A:PRO55 4.6 12.3 1.0 OE2 A:GLU60 4.7 23.9 0.3 CD A:GLU60 4.7 13.5 0.4 CG A:LYS56 4.7 11.8 1.0 N A:LYS56 4.7 10.2 1.0 O A:HOH256 4.8 22.9 0.3 O A:HOH327 4.8 28.6 0.3 C1 A:BME104 4.9 53.8 0.7 O A:THR57 4.9 10.6 1.0 O A:LYS56 5.0 11.6 1.0

Chlorine binding site 4 out of 4 in the High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of High Resolution Crystal Structure of N-Terminal Domain of PEX14 From Trypanosoma Brucei in Complex with the Fist Compound with Sub- Micromolar Trypanocidal Activity within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl108 b:23.7 occ:0.80 O A:HOH230 3.1 15.8 1.0 O A:HOH292 3.1 18.6 1.0 O A:HOH240 4.0 15.1 1.0 NE2 A:GLN54 4.3 13.4 1.0 O A:HOH298 4.3 27.2 1.0 O A:ARG24 4.8 17.1 1.0

M.Dawidowski, V.C.Kalel, V.Napolitano, R.Fino, K.Schorpp, L.Emmanouilidis, D.Lenhart, M.Ostertag, M.Kaiser, M.Kolonko, B.Tippler, W.Schliebs, G.Dubin, P.Maser, I.Tetko, K.Hadian, O.Plettenburg, R.Erdmann, M.Sattler, G.M.Popowicz. Structure-Activity Relationship in Pyrazolo[4,3-C]Pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction (Ppi) with Trypanocidal Activity. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31860309
DOI: 10.1021/ACS.JMEDCHEM.9B01876