Chlorine in PDB 6i6p: Sepiapterin Reductase in Complex with Compound 3

All present enzymatic activity of Sepiapterin Reductase in Complex with Compound 3:
1.1.1.153;

The structure of Sepiapterin Reductase in Complex with Compound 3, PDB code: 6i6p was solved by J.Alen, M.Schade, M.Wagener, M.Blaesse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.30 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	114.529, 77.708, 59.626, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 20.8

The binding sites of Chlorine atom in the Sepiapterin Reductase in Complex with Compound 3 (pdb code 6i6p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Sepiapterin Reductase in Complex with Compound 3, PDB code: 6i6p:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Sepiapterin Reductase in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sepiapterin Reductase in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:19.4 occ:1.00 CL5 A:H4T302 0.0 19.4 1.0 C4 A:H4T302 1.7 17.5 1.0 C6 A:H4T302 2.7 14.6 1.0 C3 A:H4T302 2.7 14.2 1.0 O A:MET205 3.3 15.1 1.0 C A:MET205 3.4 16.3 1.0 CG A:MET205 3.4 16.5 1.0 N A:GLN206 3.5 15.8 1.0 SD A:MET205 3.6 17.6 1.0 CA A:GLN206 3.7 16.3 1.0 CB A:ALA209 3.8 18.9 1.0 CB A:MET205 3.8 16.6 1.0 C7 A:H4T302 3.9 19.9 1.0 C2 A:H4T302 4.0 14.3 1.0 CD1 A:LEU104 4.0 22.7 1.0 N7N A:NAP301 4.2 16.7 1.0 CA A:MET205 4.2 16.3 1.0 CH2 A:TRP167 4.3 19.3 1.0 C7N A:NAP301 4.3 15.1 1.0 O7N A:NAP301 4.5 18.2 1.0 C9 A:H4T302 4.5 16.0 1.0 CD2 A:LEU104 4.5 20.6 1.0 CB A:GLN206 4.6 15.0 1.0 C A:GLN206 4.7 15.7 1.0 CG A:LEU104 4.8 21.2 1.0 CZ3 A:TRP167 4.8 20.4 1.0 C3N A:NAP301 4.8 14.2 1.0 NE2 A:GLN206 4.8 21.3 1.0 O A:GLN206 5.0 18.1 1.0 CD A:GLN206 5.0 17.4 1.0

Chlorine binding site 2 out of 4 in the Sepiapterin Reductase in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sepiapterin Reductase in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:22.2 occ:1.00 CL8 A:H4T302 0.0 22.2 1.0 C7 A:H4T302 1.7 19.9 1.0 C6 A:H4T302 2.7 14.6 1.0 C9 A:H4T302 2.7 16.0 1.0 C10 A:H4T302 3.0 19.1 1.0 N12 A:H4T302 3.4 20.9 1.0 NE2 A:GLN206 3.4 21.3 1.0 C19 A:H4T302 3.5 21.9 1.0 CB A:PRO200 3.6 21.2 1.0 O11 A:H4T302 3.7 22.2 1.0 OE1 A:GLN206 3.8 20.5 1.0 CD2 A:LEU222 3.8 21.3 1.0 C4 A:H4T302 4.0 17.5 1.0 C18 A:H4T302 4.0 30.5 1.0 CA A:PRO200 4.0 16.9 1.0 CD A:GLN206 4.0 17.4 1.0 C2 A:H4T302 4.0 14.3 1.0 CD1 A:LEU225 4.1 24.4 1.0 O7N A:NAP301 4.2 18.2 1.0 C13 A:H4T302 4.3 22.3 1.0 C15 A:H4T302 4.3 26.3 1.0 C3 A:H4T302 4.5 14.2 1.0 C17 A:H4T302 4.7 32.1 1.0 CG A:PRO200 4.8 27.0 1.0 N A:PRO200 4.9 17.4 1.0

Chlorine binding site 3 out of 4 in the Sepiapterin Reductase in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Sepiapterin Reductase in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:24.6 occ:1.00 CL5 B:H4T302 0.0 24.6 1.0 C4 B:H4T302 1.7 21.8 1.0 C6 B:H4T302 2.7 19.9 1.0 C3 B:H4T302 2.7 19.0 1.0 O B:MET205 3.3 20.5 1.0 C B:MET205 3.4 21.8 1.0 CG B:MET205 3.4 21.7 1.0 N B:GLN206 3.5 23.8 1.0 SD B:MET205 3.6 22.9 1.0 CA B:GLN206 3.6 25.7 1.0 CB B:MET205 3.8 21.0 1.0 CB B:ALA209 3.8 26.2 1.0 C7 B:H4T302 3.9 21.1 1.0 C2 B:H4T302 4.0 17.4 1.0 CD1 B:LEU104 4.1 20.4 1.0 N7N B:NAP301 4.1 22.8 1.0 CA B:MET205 4.2 22.8 1.0 C7N B:NAP301 4.2 22.5 1.0 CH2 B:TRP167 4.4 24.7 1.0 O7N B:NAP301 4.5 25.1 1.0 C9 B:H4T302 4.5 21.0 1.0 CD2 B:LEU104 4.5 24.4 1.0 CB B:GLN206 4.5 26.1 1.0 C3N B:NAP301 4.7 18.6 1.0 C B:GLN206 4.7 28.8 1.0 CG B:LEU104 4.8 22.1 1.0 NE2 B:GLN206 4.8 26.6 1.0 CZ3 B:TRP167 4.9 23.0 1.0 O B:GLN206 5.0 27.0 1.0

Chlorine binding site 4 out of 4 in the Sepiapterin Reductase in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Sepiapterin Reductase in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:26.4 occ:1.00 CL8 B:H4T302 0.0 26.4 1.0 C7 B:H4T302 1.7 21.1 1.0 C6 B:H4T302 2.7 19.9 1.0 C9 B:H4T302 2.7 21.0 1.0 C10 B:H4T302 3.0 20.9 1.0 N12 B:H4T302 3.3 22.9 1.0 NE2 B:GLN206 3.4 26.6 1.0 C19 B:H4T302 3.5 20.5 1.0 O11 B:H4T302 3.7 22.7 1.0 CB B:PRO200 3.7 22.9 1.0 CD2 B:LEU222 3.9 27.3 1.0 OE1 B:GLN206 3.9 25.0 1.0 C4 B:H4T302 4.0 21.8 1.0 CA B:PRO200 4.0 21.4 1.0 C2 B:H4T302 4.0 17.4 1.0 CD B:GLN206 4.1 25.9 1.0 C18 B:H4T302 4.1 30.1 1.0 O7N B:NAP301 4.2 25.1 1.0 C15 B:H4T302 4.4 26.6 1.0 C13 B:H4T302 4.4 26.7 1.0 C3 B:H4T302 4.5 19.0 1.0 CD1 B:LEU225 4.7 50.3 1.0 C17 B:H4T302 4.8 34.4 1.0 N B:PRO200 4.9 23.7 1.0 C4N B:NAP301 4.9 18.9 1.0 CG B:PRO200 5.0 24.3 1.0

J.Alen, M.Schade, M.Wagener, F.Christian, S.Nordhoff, B.Merla, T.R.Dunkern, G.Bahrenberg, P.Ratcliffe. Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem. V. 62 6391 2019.
ISSN: ISSN 0022-2623
PubMed: 31244106
DOI: 10.1021/ACS.JMEDCHEM.9B00218