Bromine in PDB 6i6f: Sepiapterin Reductase in Complex with Compound 1

All present enzymatic activity of Sepiapterin Reductase in Complex with Compound 1:
1.1.1.153;

The structure of Sepiapterin Reductase in Complex with Compound 1, PDB code: 6i6f 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)	64.07 / 1.94
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.154, 77.194, 114.854, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.2

The binding sites of Bromine atom in the Sepiapterin Reductase in Complex with Compound 1 (pdb code 6i6f). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Sepiapterin Reductase in Complex with Compound 1, PDB code: 6i6f:

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


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:41.7 occ:1.00 BR8 A:H4E302 0.0 41.7 1.0 C7 A:H4E302 1.9 34.3 1.0 C6 A:H4E302 2.8 31.3 1.0 C2 A:H4E302 2.9 30.7 1.0 N1 A:H4E302 3.2 39.4 1.0 CD1 A:LEU225 3.8 28.4 1.0 CD2 A:LEU222 3.9 28.8 1.0 C2 A:EDO310 4.1 44.3 1.0 C5 A:H4E302 4.2 26.5 1.0 C3 A:H4E302 4.2 32.8 1.0 O A:HOH516 4.3 29.9 0.5 CB A:PRO200 4.6 17.8 1.0 O1 A:EDO310 4.7 56.2 1.0 O A:HOH516 4.7 35.2 0.5 C4 A:H4E302 4.7 30.9 1.0 C1 A:EDO310 4.8 47.4 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