Iron in PDB 9hb8: Crystal Structure of Human Tryptophan Hydroxylase 2 in Complex with Inhibitor Km-06-098

All present enzymatic activity of Crystal Structure of Human Tryptophan Hydroxylase 2 in Complex with Inhibitor Km-06-098:
1.14.16.4;

The structure of Crystal Structure of Human Tryptophan Hydroxylase 2 in Complex with Inhibitor Km-06-098, PDB code: 9hb8 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)	47.05 / 2.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.507, 94.11, 87.922, 90, 90, 90
R / Rfree (%)	20.9 / 24.9

The binding sites of Iron atom in the Crystal Structure of Human Tryptophan Hydroxylase 2 in Complex with Inhibitor Km-06-098 (pdb code 9hb8). 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 2 in Complex with Inhibitor Km-06-098, PDB code: 9hb8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human Tryptophan Hydroxylase 2 in Complex with Inhibitor Km-06-098


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 2 in Complex with Inhibitor Km-06-098 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:79.6 occ:1.00 O A:HOH601 2.0 79.3 1.0 NE2 A:HIS318 2.1 78.6 1.0 NE2 A:HIS323 2.1 70.4 1.0 OE1 A:GLU363 2.1 78.3 1.0 NAQ A:UVU502 2.3 103.2 1.0 OE2 A:GLU363 2.6 77.2 1.0 CD A:GLU363 2.6 77.5 1.0 CE1 A:HIS318 3.0 79.8 1.0 CD2 A:HIS323 3.1 71.0 1.0 CE1 A:HIS323 3.1 70.3 1.0 CAX A:UVU502 3.1 101.7 1.0 CD2 A:HIS318 3.1 77.9 1.0 CBD A:UVU502 3.3 104.7 1.0 CAO A:UVU502 3.4 100.5 1.0 OH A:TYR358 4.0 73.1 1.0 ND1 A:HIS318 4.1 79.8 1.0 CG A:GLU363 4.1 77.9 1.0 ND1 A:HIS323 4.2 69.6 1.0 CAM A:UVU502 4.2 102.6 1.0 CG A:HIS323 4.2 68.9 1.0 SAU A:UVU502 4.2 73.0 1.0 CG A:HIS318 4.2 77.7 1.0 NBJ A:UVU502 4.3 104.6 1.0 OE1 A:GLU319 4.4 83.3 1.0 CZ A:PHE296 4.5 73.4 1.0 CB A:ALA378 4.6 95.6 1.0 C8 A:UVU502 4.9 99.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human Tryptophan Hydroxylase 2 in Complex with Inhibitor Km-06-098


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 2 in Complex with Inhibitor Km-06-098 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:105.6 occ:1.00 OE2 B:GLU363 2.0 105.0 1.0 O B:HOH601 2.0 68.4 1.0 OE1 B:GLU363 2.2 107.8 1.0 NE2 B:HIS323 2.2 101.2 1.0 NAQ B:UVU502 2.3 137.1 1.0 CD B:GLU363 2.4 105.3 1.0 NE2 B:HIS318 2.4 115.9 1.0 CE1 B:HIS323 3.1 99.4 1.0 CAX B:UVU502 3.2 135.7 1.0 CE1 B:HIS318 3.3 116.9 1.0 CBD B:UVU502 3.3 137.5 1.0 CD2 B:HIS323 3.3 101.1 1.0 CAO B:UVU502 3.5 133.1 1.0 CD2 B:HIS318 3.6 117.0 1.0 CG B:GLU363 3.9 104.2 1.0 OH B:TYR358 4.0 103.5 1.0 SAU B:UVU502 4.1 149.5 1.0 ND1 B:HIS323 4.3 98.1 1.0 CAM B:UVU502 4.3 136.7 1.0 NBJ B:UVU502 4.3 137.8 1.0 CG B:HIS323 4.4 99.2 1.0 ND1 B:HIS318 4.5 118.7 1.0 CB B:ALA378 4.5 125.7 1.0 CZ B:PHE296 4.5 96.5 1.0 OE1 B:GLU319 4.6 115.6 1.0 CG B:HIS318 4.6 118.3 1.0 CB B:GLU363 4.8 104.2 1.0 C8 B:UVU502 4.9 130.8 1.0

R.Wesolowski, A.Schutz, M.Lisurek, M.Nazare, U.Heinemann, D.Pleimes, M.Bader, E.Specker. Selectivity and Safety Characterization of A Xanthine-Imidazothiazole Lead Structure: A Novel Tryptophan Hydroxylase Inhibitor of Peripheral Serotonin Synthesis. Acs Pharmacol Transl Sci V. 8 1678 2025.
ISSN: ESSN 2575-910
PubMed: 40534674
DOI: 10.1021/ACSPTSCI.5C00043