Iron in PDB 7zik: Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401

All present enzymatic activity of Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401:
1.14.16.4;

The structure of Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401, PDB code: 7zik was solved by A.Schuetz, U.Heinemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.01 / 2.59
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	47.09, 57.581, 62.587, 107.65, 93.14, 90.15
R / Rfree (%)	22.4 / 25.9

The structure of Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Fluorine	(F)	6 atoms

The binding sites of Iron atom in the Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401 (pdb code 7zik). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401, PDB code: 7zik:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401


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 LP533401 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:28.6 occ:1.00 NE2 A:HIS272 2.0 36.4 1.0 NE2 A:HIS277 2.0 19.2 1.0 O A:HOH614 2.2 18.1 1.0 OE2 A:GLU317 2.2 35.2 1.0 O A:HOH623 2.3 27.9 1.0 OE1 A:GLU317 2.5 25.6 1.0 CD A:GLU317 2.7 28.5 1.0 CE1 A:HIS272 2.9 33.3 1.0 CD2 A:HIS277 2.9 19.0 1.0 CD2 A:HIS272 3.1 27.6 1.0 CE1 A:HIS277 3.1 21.0 1.0 O A:HOH637 3.8 40.6 1.0 ND1 A:HIS272 4.0 25.8 1.0 CE1 A:IVN502 4.0 47.7 1.0 CG A:HIS277 4.1 18.6 1.0 CG A:HIS272 4.1 23.1 1.0 ND1 A:HIS277 4.2 20.1 1.0 CG A:GLU317 4.2 26.4 1.0 OE1 A:GLU273 4.3 39.6 1.0 CZ A:PHE250 4.3 19.1 1.0 N3 A:IVN502 4.4 47.3 1.0 CD1 A:IVN502 4.5 51.3 1.0 CB A:ALA332 4.7 29.1 1.0 NAB A:IVN502 4.7 47.4 1.0 OH A:TYR312 4.8 38.7 1.0 CE2 A:PHE250 4.9 19.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:39.1 occ:1.00 NE2 B:HIS272 2.1 36.7 1.0 O B:HOH609 2.1 65.4 1.0 OE2 B:GLU317 2.1 40.1 1.0 NE2 B:HIS277 2.2 21.1 1.0 O B:HOH614 2.3 29.2 1.0 OE1 B:GLU317 2.5 33.8 1.0 CD B:GLU317 2.6 34.0 1.0 CD2 B:HIS277 3.0 20.9 1.0 CD2 B:HIS272 3.0 33.3 1.0 CE1 B:HIS272 3.1 22.3 1.0 CE1 B:HIS277 3.3 20.8 1.0 O B:HOH633 3.6 39.4 1.0 OE2 B:GLU273 4.0 47.4 1.0 CE2 B:IVN502 4.0 41.0 1.0 CG B:GLU317 4.2 33.3 1.0 CG B:HIS272 4.2 22.8 1.0 CG B:HIS277 4.2 20.4 1.0 ND1 B:HIS272 4.2 22.6 1.0 ND1 B:HIS277 4.3 21.8 1.0 CZ B:PHE250 4.3 31.0 1.0 N3 B:IVN502 4.4 42.2 1.0 CD2 B:IVN502 4.4 46.5 1.0 CB B:ALA332 4.8 29.0 1.0 CE2 B:PHE250 4.8 26.4 1.0 NAB B:IVN502 4.9 44.0 1.0 CD B:GLU273 5.0 41.0 1.0 CG B:PRO268 5.0 28.4 1.0 CZ B:IVN502 5.0 41.9 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