Iron in PDB 7zij: Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor Km-05-080

All present enzymatic activity of Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor Km-05-080:
1.14.16.4;

The structure of Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor Km-05-080, PDB code: 7zij was solved by A.Schuetz, K.Mallow, M.Nazare, E.Specker, U.Heinemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.29 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.05, 57.65, 69.481, 90, 109.71, 90
R / Rfree (%)	18.6 / 22.6

The binding sites of Iron atom in the Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor Km-05-080 (pdb code 7zij). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor Km-05-080, PDB code: 7zij:

Iron binding site 1 out of 1 in the Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor Km-05-080


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor Km-05-080 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:26.5 occ:1.00 NE2 A:HIS277 2.0 26.6 1.0 NAP A:IVW501 2.0 34.0 1.0 NE2 A:HIS272 2.1 29.1 1.0 O A:HOH602 2.2 33.2 1.0 OE1 A:GLU317 2.3 34.2 1.0 OE2 A:GLU317 2.3 28.8 1.0 CD A:GLU317 2.6 28.7 1.0 CE1 A:HIS272 2.9 27.2 1.0 CE1 A:HIS277 2.9 25.1 1.0 CD2 A:HIS277 3.0 25.7 1.0 CAU A:IVW501 3.0 34.4 1.0 CAY A:IVW501 3.0 31.9 1.0 CD2 A:HIS272 3.2 29.1 1.0 CAN A:IVW501 3.4 34.3 1.0 CAJ A:IVW501 3.5 36.3 1.0 ND1 A:HIS277 4.1 22.4 1.0 ND1 A:HIS272 4.1 25.2 1.0 CG A:HIS277 4.1 25.6 1.0 NAR A:IVW501 4.1 34.9 1.0 OE2 A:GLU273 4.1 31.0 1.0 CAZ A:IVW501 4.1 38.0 1.0 CG A:GLU317 4.1 27.7 1.0 CG A:HIS272 4.2 29.6 1.0 CB A:ALA332 4.3 26.4 1.0 OH A:TYR312 4.8 32.1 1.0 CZ A:PHE250 4.8 33.6 1.0 C8 A:IVW501 4.9 33.8 1.0 CAF A:IVW501 4.9 38.5 1.0 CG A:PRO268 4.9 41.0 1.0 CB A:PRO268 4.9 40.0 1.0 CB A:GLU317 5.0 26.7 1.0

E.Specker, S.Matthes, R.Wesolowski, A.Schutz, M.Grohmann, N.Alenina, D.Pleimes, K.Mallow, M.Neuenschwander, A.Gogolin, M.Weise, J.Pfeifer, N.Ziebart, U.Heinemann, J.P.Von Kries, M.Nazare, M.Bader. Structure-Based Design of Xanthine-Benzimidazole Derivatives As Novel and Potent Tryptophan Hydroxylase Inhibitors. J.Med.Chem. V. 65 11126 2022.
ISSN: ISSN 0022-2623
PubMed: 35921615
DOI: 10.1021/ACS.JMEDCHEM.2C00598