Chlorine in PDB 2aqj: The Structure of Tryptophan 7-Halogenase (Prna) Suggests A Mechanism For Regioselective Chlorination

The structure of The Structure of Tryptophan 7-Halogenase (Prna) Suggests A Mechanism For Regioselective Chlorination, PDB code: 2aqj was solved by C.Dong, S.Flecks, S.Unversucht, C.Haupt, K.-H.Van Pee, J.H.Naismith, Scottish Structural Proteomics Facility (Sspf), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.66 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.630, 67.630, 276.027, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 20.2

The binding sites of Chlorine atom in the The Structure of Tryptophan 7-Halogenase (Prna) Suggests A Mechanism For Regioselective Chlorination (pdb code 2aqj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the The Structure of Tryptophan 7-Halogenase (Prna) Suggests A Mechanism For Regioselective Chlorination, PDB code: 2aqj:

Chlorine binding site 1 out of 1 in the The Structure of Tryptophan 7-Halogenase (Prna) Suggests A Mechanism For Regioselective Chlorination


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Tryptophan 7-Halogenase (Prna) Suggests A Mechanism For Regioselective Chlorination within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl700 b:30.2 occ:1.00 N A:GLY349 3.0 23.5 1.0 O A:HOH879 3.1 41.2 1.0 N A:THR348 3.1 22.9 1.0 CA A:PRO344 3.2 25.4 1.0 O A:HOH715 3.3 28.8 1.0 CB A:PRO344 3.4 26.4 1.0 C10 A:FAD600 3.5 23.8 1.0 C4X A:FAD600 3.5 23.5 1.0 N1 A:FAD600 3.6 22.8 1.0 CA A:SER347 3.6 23.0 1.0 C2 A:FAD600 3.6 24.1 1.0 C4 A:FAD600 3.6 23.6 1.0 N3 A:FAD600 3.7 23.1 1.0 C A:SER347 3.7 22.9 1.0 CA A:GLY349 3.7 23.5 1.0 C A:THR348 4.0 23.4 1.0 N A:SER347 4.0 21.4 1.0 O A:HOH742 4.1 24.4 1.0 CA A:THR348 4.1 23.1 1.0 C A:PRO344 4.1 25.4 1.0 N A:PRO344 4.1 25.5 1.0 N10 A:FAD600 4.1 24.1 1.0 N5 A:FAD600 4.2 24.1 1.0 OG1 A:THR348 4.2 24.7 1.0 O2 A:FAD600 4.3 25.0 1.0 O4 A:FAD600 4.3 23.5 1.0 O A:PRO344 4.3 25.8 1.0 O A:LEU342 4.4 25.0 1.0 O A:GLU343 4.5 25.9 1.0 O A:HOH786 4.5 30.6 1.0 C A:GLU343 4.6 25.5 1.0 C9A A:FAD600 4.7 23.4 1.0 C5X A:FAD600 4.7 22.9 1.0 O A:SER347 4.8 24.0 1.0 CG A:PRO344 4.8 25.3 1.0 C1' A:FAD600 4.8 24.1 1.0 CB A:THR348 4.8 23.5 1.0 O A:HOH855 4.9 29.6 1.0 CD A:PRO344 4.9 25.2 1.0

C.Dong, S.Flecks, S.Unversucht, C.Haupt, K.H.Van Pee, J.H.Naismith. Tryptophan 7-Halogenase (Prna) Structure Suggests A Mechanism For Regioselective Chlorination. Science V. 309 2216 2005.
ISSN: ISSN 0036-8075
PubMed: 16195462
DOI: 10.1126/SCIENCE.1116510