Chlorine in PDB 6i6c: Sepiapterin Reductase in Complex with Compound 2

All present enzymatic activity of Sepiapterin Reductase in Complex with Compound 2:
1.1.1.153;

The structure of Sepiapterin Reductase in Complex with Compound 2, PDB code: 6i6c 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)	63.98 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	113.913, 77.321, 59.214, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 20.6

The binding sites of Chlorine atom in the Sepiapterin Reductase in Complex with Compound 2 (pdb code 6i6c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Sepiapterin Reductase in Complex with Compound 2, PDB code: 6i6c:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Sepiapterin Reductase in Complex with Compound 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:60.0 occ:0.50 CL1 A:H4H302 0.0 60.0 0.5 CL1 A:H4H302 1.6 57.3 0.5 C13 A:H4H302 1.7 64.9 0.5 C13 A:H4H302 2.0 46.2 0.5 C10 A:H4H302 2.5 35.9 0.5 C10 A:H4H302 2.7 61.3 0.5 C11 A:H4H302 2.7 48.5 0.5 C15 A:H4H302 2.7 44.7 0.5 C11 A:H4H302 2.9 51.6 0.5 C15 A:H4H302 3.0 39.2 0.5 CE1 A:PHE164 3.2 29.1 1.0 CZ A:PHE164 3.2 31.5 1.0 N12 A:H4H302 3.3 41.5 0.5 N12 A:H4H302 3.5 54.1 0.5 C9 A:H4H302 3.7 40.2 0.5 CD1 A:PHE164 3.9 27.8 1.0 C9 A:H4H302 3.9 47.0 0.5 CE2 A:PHE164 4.0 24.7 1.0 C7 A:H4H302 4.0 37.4 0.5 C7 A:H4H302 4.0 34.1 0.5 C8 A:H4H302 4.3 37.9 0.5 C8 A:H4H302 4.4 43.9 0.5 CD2 A:LEU158 4.5 26.8 1.0 CD2 A:PHE164 4.6 21.3 1.0 CG A:PHE164 4.6 22.3 1.0 CZ3 A:TRP167 4.7 25.9 1.0

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:57.3 occ:0.50 CL1 A:H4H302 0.0 57.3 0.5 C13 A:H4H302 1.5 64.9 0.5 C10 A:H4H302 1.6 61.3 0.5 CL1 A:H4H302 1.6 60.0 0.5 C11 A:H4H302 1.7 51.6 0.5 C13 A:H4H302 1.7 46.2 0.5 N12 A:H4H302 2.4 54.1 0.5 C15 A:H4H302 2.7 39.2 0.5 C10 A:H4H302 2.7 35.9 0.5 C15 A:H4H302 2.8 44.7 0.5 C9 A:H4H302 2.9 47.0 0.5 C11 A:H4H302 3.1 48.5 0.5 C7 A:H4H302 3.7 37.4 0.5 C8 A:H4H302 3.7 43.9 0.5 N12 A:H4H302 3.7 41.5 0.5 C7 A:H4H302 4.0 34.1 0.5 C9 A:H4H302 4.0 40.2 0.5 CH2 A:TRP167 4.1 30.2 1.0 CD2 A:LEU222 4.1 23.1 1.0 CZ3 A:TRP167 4.2 25.9 1.0 CE1 A:PHE164 4.5 29.1 1.0 C8 A:H4H302 4.5 37.9 0.5 CZ A:PHE164 4.6 31.5 1.0 CD1 A:PHE164 4.8 27.8 1.0

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:56.1 occ:1.00 CL1 B:H4H302 0.0 56.1 1.0 C13 B:H4H302 1.7 42.5 1.0 C15 B:H4H302 2.6 32.3 1.0 C10 B:H4H302 2.7 39.0 1.0 C11 B:H4H302 3.0 50.1 1.0 CD1 B:LEU225 3.1 62.0 1.0 CD2 B:LEU222 3.5 34.1 1.0 N12 B:H4H302 3.6 70.7 1.0 CB B:PRO200 3.9 23.0 1.0 C7 B:H4H302 3.9 28.3 1.0 C9 B:H4H302 4.0 35.6 1.0 C8 B:H4H302 4.5 34.5 1.0 CG B:PRO200 4.5 27.6 1.0 CG B:LEU225 4.6 57.7 1.0 OE1 B:GLN206 4.9 27.6 1.0 CG B:LEU222 5.0 31.0 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