Chlorine in PDB 2ar8: 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: 2ar8 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)	54.40 / 2.20
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.128, 67.128, 275.702, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 21.7

The binding sites of Chlorine atom in the The Structure of Tryptophan 7-Halogenase (Prna)Suggests A Mechanism For Regioselective Chlorination (pdb code 2ar8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Structure of Tryptophan 7-Halogenase (Prna)Suggests A Mechanism For Regioselective Chlorination, PDB code: 2ar8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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:31.2 occ:1.00 N A:GLY349 3.1 20.3 1.0 O A:HOH856 3.1 36.8 1.0 O A:HOH723 3.2 21.4 1.0 N A:THR348 3.2 19.9 1.0 CA A:PRO344 3.2 21.2 1.0 CB A:PRO344 3.5 21.2 1.0 C4X A:FAD600 3.5 28.2 1.0 C10 A:FAD600 3.5 27.8 1.0 N1 A:FAD600 3.6 27.8 1.0 C4 A:FAD600 3.6 27.3 1.0 CA A:SER347 3.7 20.4 1.0 C2 A:FAD600 3.7 28.1 1.0 N3 A:FAD600 3.7 27.6 1.0 C A:SER347 3.7 20.3 1.0 CA A:GLY349 3.8 19.3 1.0 N A:SER347 4.0 19.5 1.0 C A:THR348 4.0 20.9 1.0 N A:PRO344 4.1 22.3 1.0 O A:HOH744 4.1 18.3 1.0 N5 A:FAD600 4.1 27.6 1.0 C A:PRO344 4.1 21.2 1.0 CA A:THR348 4.2 20.9 1.0 N10 A:FAD600 4.2 28.5 1.0 OG1 A:THR348 4.2 22.9 1.0 O4 A:FAD600 4.2 27.1 1.0 O A:HOH789 4.4 28.5 1.0 O A:HOH900 4.4 59.9 1.0 O2 A:FAD600 4.4 28.3 1.0 O A:LEU342 4.4 24.1 1.0 O A:PRO344 4.4 21.3 1.0 O A:GLU343 4.5 22.3 1.0 C A:GLU343 4.6 22.5 1.0 C5X A:FAD600 4.7 28.3 1.0 C9A A:FAD600 4.7 27.8 1.0 O A:SER347 4.7 19.8 1.0 CG A:PRO344 4.8 21.9 1.0 CB A:THR348 4.9 20.6 1.0 O A:HOH732 4.9 23.7 1.0 C1' A:FAD600 4.9 28.4 1.0 CD A:PRO344 4.9 21.7 1.0

Chlorine binding site 2 out of 2 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 2 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:Cl650 b:32.5 occ:1.00 CL A:CTE650 0.0 32.5 1.0 CZ2 A:CTE650 1.7 33.1 1.0 CE2 A:CTE650 2.7 33.5 1.0 CH2 A:CTE650 2.7 32.3 1.0 CG1 A:ILE82 3.0 22.0 1.0 CD1 A:ILE82 3.1 26.8 1.0 NZ A:LYS79 3.1 21.6 1.0 NE1 A:CTE650 3.2 32.3 1.0 OE1 A:GLU346 3.3 19.2 1.0 O A:GLU346 3.5 20.7 1.0 OG A:SER347 3.6 23.9 1.0 C A:GLU346 3.7 20.1 1.0 CB A:SER347 3.8 19.9 1.0 CE A:LYS79 3.9 22.9 1.0 CA A:GLU346 4.0 19.9 1.0 CD2 A:CTE650 4.0 32.7 1.0 CZ3 A:CTE650 4.0 32.6 1.0 CG2 A:ILE52 4.3 17.8 1.0 CB A:ILE82 4.3 20.3 1.0 CE1 A:PHE103 4.4 24.7 1.0 CD A:GLU346 4.4 21.9 1.0 N A:SER347 4.4 19.5 1.0 CZ A:PHE103 4.4 23.3 1.0 CB A:GLU346 4.5 19.5 1.0 CD1 A:CTE650 4.5 32.8 1.0 CE3 A:CTE650 4.5 31.6 1.0 ND1 A:HIS101 4.7 19.5 1.0 CA A:SER347 4.8 20.4 1.0 N A:ILE82 4.9 18.5 1.0 CG A:CTE650 4.9 32.4 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