Chlorine 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:

Iron	(Fe)	2 atoms
Fluorine	(F)	6 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Tryptophan Hydroxylase 1 in Complex with Inhibitor LP533401, PDB code: 7zik:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl502 b:64.5 occ:1.00 CL1 A:IVN502 0.0 64.5 1.0 CBB A:IVN502 1.7 52.8 1.0 CAJ A:IVN502 2.7 52.7 1.0 CAR A:IVN502 2.7 54.6 1.0 O A:LEU236 3.4 48.6 1.0 CAP A:IVN502 4.0 58.0 1.0 CBH A:IVN502 4.0 57.5 1.0 CB A:TYR235 4.1 46.2 1.0 C A:LEU236 4.2 38.3 1.0 CD A:PRO238 4.4 37.8 1.0 CA A:SER237 4.4 34.3 1.0 CBG A:IVN502 4.5 59.4 1.0 N A:SER237 4.6 35.4 1.0 CG A:TYR235 4.6 46.9 1.0 CD1 A:TYR235 4.7 46.3 1.0 N A:PRO238 5.0 36.6 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl502 b:65.2 occ:1.00 CL1 B:IVN502 0.0 65.2 1.0 CBB B:IVN502 1.7 57.5 1.0 CAR B:IVN502 2.7 57.8 1.0 CAJ B:IVN502 2.7 59.0 1.0 O B:LEU236 3.6 45.6 1.0 CB B:TYR235 3.9 53.0 1.0 CAP B:IVN502 4.0 65.9 1.0 CBH B:IVN502 4.0 63.1 1.0 C B:LEU236 4.3 38.2 1.0 CG B:TYR235 4.4 55.7 1.0 CBG B:IVN502 4.5 67.6 1.0 CD1 B:TYR235 4.5 54.5 1.0 CA B:SER237 4.7 29.7 1.0 N B:SER237 4.8 30.2 1.0 C B:TYR235 4.9 49.9 1.0 CD B:PRO238 4.9 40.4 1.0 N B:LEU236 4.9 46.2 1.0 CA B:TYR235 5.0 50.0 1.0 NBK B:IVN502 5.0 65.6 1.0 CAQ B:IVN502 5.0 67.2 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