Bromine in PDB 6i6t: Sepiapterin Reductase in Complex with Compound 5

All present enzymatic activity of Sepiapterin Reductase in Complex with Compound 5:
1.1.1.153;

The structure of Sepiapterin Reductase in Complex with Compound 5, PDB code: 6i6t 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)	66.30 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	108.115, 83.925, 59.098, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 24.2

The binding sites of Bromine atom in the Sepiapterin Reductase in Complex with Compound 5 (pdb code 6i6t). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Sepiapterin Reductase in Complex with Compound 5, PDB code: 6i6t:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Sepiapterin Reductase in Complex with Compound 5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Sepiapterin Reductase in Complex with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:46.5 occ:1.00 BR7 A:H5B302 0.0 46.5 1.0 C6 A:H5B302 1.9 41.6 1.0 C5 A:H5B302 2.8 34.7 1.0 C8 A:H5B302 2.9 42.2 1.0 C9 A:H5B302 3.2 44.1 1.0 O A:HOH402 3.3 41.4 1.0 CD2 A:LEU158 3.7 29.5 1.0 CE2 A:TYR259 3.8 42.6 1.0 CD A:PRO200 4.1 28.4 1.0 C4 A:H5B302 4.2 37.5 1.0 CD2 A:TYR259 4.2 41.5 1.0 C13 A:H5B302 4.3 46.1 1.0 C10 A:H5B302 4.6 43.8 1.0 CB A:LEU158 4.7 27.1 1.0 CG A:PRO200 4.7 27.9 1.0 C14 A:H5B302 4.7 41.4 1.0 CG A:LEU158 4.8 26.8 1.0 CZ A:TYR259 4.8 39.7 1.0

Bromine binding site 2 out of 4 in the Sepiapterin Reductase in Complex with Compound 5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Sepiapterin Reductase in Complex with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:57.5 occ:1.00 BR7 A:H5B303 0.0 57.5 1.0 C6 A:H5B303 1.9 52.6 1.0 C5 A:H5B303 2.8 53.9 1.0 C8 A:H5B303 2.9 51.9 1.0 C9 A:H5B303 3.2 49.4 1.0 O A:PRO87 3.6 48.5 1.0 CB A:LEU86 3.6 48.8 1.0 CG1 A:VAL9 3.9 37.0 1.0 CG1 A:VAL36 4.1 36.5 1.0 CG2 A:VAL36 4.1 38.8 1.0 CD1 A:LEU86 4.2 50.9 1.0 C4 A:H5B303 4.2 54.9 1.0 CB A:VAL36 4.2 36.7 1.0 C A:PRO87 4.2 53.4 1.0 O A:LEU86 4.2 42.8 1.0 C13 A:H5B303 4.3 47.7 1.0 CA A:ARG88 4.4 55.9 1.0 C A:LEU86 4.4 49.9 1.0 CG A:LEU86 4.5 51.2 1.0 CD A:PRO89 4.6 57.8 1.0 N A:ARG88 4.6 50.1 1.0 C10 A:H5B303 4.6 45.0 1.0 CA A:LEU86 4.7 51.0 1.0 CB A:VAL9 4.7 36.4 1.0 C14 A:H5B303 4.8 50.3 1.0 CG A:ARG88 4.8 62.3 1.0 N A:PRO87 4.9 59.5 1.0 O A:LEU83 5.0 36.7 1.0

Bromine binding site 3 out of 4 in the Sepiapterin Reductase in Complex with Compound 5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Sepiapterin Reductase in Complex with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:66.3 occ:1.00 BR7 B:H5B302 0.0 66.3 1.0 C6 B:H5B302 1.9 65.2 1.0 C5 B:H5B302 2.8 60.1 1.0 C8 B:H5B302 2.9 63.6 1.0 C9 B:H5B302 3.2 64.4 1.0 O B:HOH403 3.3 49.0 1.0 CE2 B:TYR259 3.8 42.6 1.0 CD2 B:LEU158 3.8 34.0 1.0 CD B:PRO200 3.9 30.5 1.0 C4 B:H5B302 4.2 62.3 1.0 C13 B:H5B302 4.3 64.1 1.0 CD2 B:TYR259 4.3 38.8 1.0 CG B:PRO200 4.4 29.6 1.0 C10 B:H5B302 4.6 67.4 1.0 C14 B:H5B302 4.7 67.3 1.0 CZ B:TYR259 4.8 43.8 1.0 CB B:LEU158 4.9 26.7 1.0 OH B:TYR259 4.9 44.3 1.0 N B:PRO200 4.9 25.6 1.0 CG B:LEU158 5.0 30.7 1.0

Bromine binding site 4 out of 4 in the Sepiapterin Reductase in Complex with Compound 5


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Sepiapterin Reductase in Complex with Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br303 b:44.6 occ:1.00 BR7 B:H5B303 0.0 44.6 1.0 C6 B:H5B303 1.9 46.4 1.0 C5 B:H5B303 2.8 44.4 1.0 C8 B:H5B303 2.9 44.3 1.0 C9 B:H5B303 3.3 50.7 1.0 O B:PRO87 3.5 47.3 1.0 CB B:LEU86 3.7 39.6 1.0 CG1 B:VAL9 3.9 35.9 1.0 O B:LEU86 4.0 36.9 1.0 CG2 B:VAL36 4.0 32.1 1.0 C B:PRO87 4.1 47.4 1.0 CG1 B:VAL36 4.1 28.5 1.0 C4 B:H5B303 4.1 49.8 1.0 CA B:ARG88 4.2 43.2 1.0 CB B:VAL36 4.2 28.5 1.0 C B:LEU86 4.2 39.6 1.0 C13 B:H5B303 4.3 48.7 1.0 NH1 B:ARG62 4.3 47.3 1.0 CD B:PRO89 4.3 44.8 1.0 N B:ARG88 4.4 46.8 1.0 CG B:ARG88 4.5 43.1 1.0 CD1 B:LEU86 4.5 44.4 1.0 CA B:LEU86 4.7 40.6 1.0 C10 B:H5B303 4.7 46.3 1.0 CG B:LEU86 4.7 40.4 1.0 C14 B:H5B303 4.7 51.0 1.0 CB B:VAL9 4.8 31.3 1.0 N B:PRO87 4.8 45.7 1.0 CB B:ARG88 4.8 42.8 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