Chlorine in PDB 3qss: Crystal Structure For the Msox.Chloride.Mta Ternary Complex

All present enzymatic activity of Crystal Structure For the Msox.Chloride.Mta Ternary Complex:
1.5.3.1;

The structure of Crystal Structure For the Msox.Chloride.Mta Ternary Complex, PDB code: 3qss was solved by P.Kommoju, Z.Chen, R.C.Bruckner, F.S.Mathews, M.S.Jorns, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.73 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.976, 69.478, 72.747, 90.00, 92.33, 90.00
R / Rfree (%)	20.8 / 23.6

The binding sites of Chlorine atom in the Crystal Structure For the Msox.Chloride.Mta Ternary Complex (pdb code 3qss). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure For the Msox.Chloride.Mta Ternary Complex, PDB code: 3qss:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure For the Msox.Chloride.Mta Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure For the Msox.Chloride.Mta Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:23.4 occ:1.00 O A:HOH1081 3.0 30.6 1.0 O3' A:FAD400 3.1 22.2 1.0 N A:GLY344 3.1 25.4 1.0 N A:THR318 3.3 24.6 1.0 C3' A:FAD400 3.5 22.3 1.0 CA A:TYR317 3.6 23.3 1.0 N A:SER343 3.7 25.4 1.0 C A:PHE342 3.8 25.2 1.0 CA A:GLY344 3.8 24.7 1.0 C A:TYR317 3.9 24.7 1.0 CB A:PHE342 3.9 25.3 1.0 O A:HOH1073 4.0 25.1 1.0 C A:SER343 4.1 24.9 1.0 CA A:PHE342 4.1 25.0 1.0 CA A:SER343 4.2 26.4 1.0 O A:MET316 4.2 22.6 1.0 O A:PHE342 4.2 23.0 1.0 C5' A:FAD400 4.2 19.6 1.0 N A:PHE342 4.3 26.7 1.0 O A:THR318 4.3 25.2 1.0 CB A:TYR317 4.3 22.2 1.0 C1' A:FAD400 4.3 22.5 1.0 CA A:THR318 4.4 25.2 1.0 CB A:THR318 4.6 24.8 1.0 C4' A:FAD400 4.6 20.4 1.0 C2' A:FAD400 4.7 21.5 1.0 C A:THR318 4.7 25.7 1.0 OG1 A:THR318 4.7 26.6 1.0 N A:TYR317 4.7 22.0 1.0 OG A:SER43 4.7 22.7 1.0 C A:GLY344 4.8 24.4 1.0 CD1 A:TYR317 4.8 21.6 1.0 CB A:SER43 4.9 20.7 1.0 C A:MET316 4.9 22.8 1.0 N A:HIS345 4.9 24.9 1.0 CG A:TYR317 4.9 21.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure For the Msox.Chloride.Mta Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure For the Msox.Chloride.Mta Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:32.0 occ:1.00 NZ A:LYS265 2.9 28.5 1.0 O A:HOH1367 3.0 38.1 1.0 O A:HOH1088 3.0 25.9 1.0 NH1 A:ARG49 3.1 22.0 1.0 CE A:LYS265 3.6 29.8 1.0 O A:HIS45 3.6 25.2 1.0 C7M A:FAD400 3.7 27.7 1.0 CA A:GLY46 3.7 25.5 1.0 CG2 A:VAL225 3.7 25.4 1.0 CG1 A:VAL225 3.8 25.8 1.0 C6 A:FAD400 3.8 24.3 1.0 O A:GLY46 3.9 26.1 1.0 C7 A:FAD400 4.0 24.5 1.0 CZ A:ARG49 4.0 22.3 1.0 C A:GLY46 4.2 25.9 1.0 O A:THR48 4.2 20.3 1.0 CB A:VAL225 4.3 26.0 1.0 NH2 A:ARG49 4.3 22.0 1.0 CD A:LYS265 4.3 30.0 1.0 C A:HIS45 4.5 23.3 1.0 N A:GLY46 4.6 24.7 1.0 C5X A:FAD400 4.9 22.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure For the Msox.Chloride.Mta Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure For the Msox.Chloride.Mta Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:27.2 occ:1.00 N B:GLY344 3.1 23.0 1.0 O3' B:FAD400 3.1 23.6 1.0 O B:HOH1008 3.2 23.2 1.0 N B:THR318 3.3 24.8 1.0 C3' B:FAD400 3.5 24.0 1.0 CA B:TYR317 3.6 25.9 1.0 N B:SER343 3.7 24.0 1.0 CA B:GLY344 3.7 22.9 1.0 C B:PHE342 3.8 23.9 1.0 C B:TYR317 3.9 24.9 1.0 CB B:PHE342 3.9 21.8 1.0 O B:HOH1231 3.9 29.3 1.0 C B:SER343 4.1 22.7 1.0 O B:MET316 4.1 27.3 1.0 O B:PHE342 4.1 24.0 1.0 CA B:PHE342 4.2 23.6 1.0 CA B:SER343 4.2 23.6 1.0 C5' B:FAD400 4.2 24.3 1.0 C1' B:FAD400 4.3 23.5 1.0 CB B:TYR317 4.3 23.1 1.0 N B:PHE342 4.4 23.6 1.0 CA B:THR318 4.4 25.4 1.0 O B:THR318 4.4 25.7 1.0 CB B:THR318 4.5 25.1 1.0 C4' B:FAD400 4.6 24.2 1.0 OG1 B:THR318 4.7 27.9 1.0 C2' B:FAD400 4.7 22.9 1.0 N B:TYR317 4.7 26.6 1.0 C B:GLY344 4.7 21.6 1.0 CD1 B:TYR317 4.7 20.7 1.0 OG B:SER43 4.7 25.5 1.0 C B:THR318 4.7 26.3 1.0 C B:MET316 4.8 27.7 1.0 CG B:TYR317 4.9 21.9 1.0 CB B:SER43 4.9 24.9 1.0 N B:HIS345 4.9 24.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure For the Msox.Chloride.Mta Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure For the Msox.Chloride.Mta Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:45.2 occ:1.00 NZ B:LYS265 3.0 27.9 1.0 NH1 B:ARG49 3.1 24.4 1.0 O B:HOH1045 3.3 28.4 1.0 CE B:LYS265 3.3 29.0 1.0 O B:HIS45 3.4 28.7 1.0 CA B:GLY46 3.6 25.8 1.0 CG2 B:VAL225 3.6 29.4 1.0 C7M B:FAD400 3.6 26.2 1.0 CG1 B:VAL225 3.7 27.8 1.0 C6 B:FAD400 3.8 25.3 1.0 C7 B:FAD400 3.9 26.9 1.0 CZ B:ARG49 3.9 26.0 1.0 O B:GLY46 4.0 24.9 1.0 C B:GLY46 4.1 25.1 1.0 NH2 B:ARG49 4.2 24.5 1.0 O B:THR48 4.2 22.5 1.0 CB B:VAL225 4.2 28.8 1.0 C B:HIS45 4.3 27.4 1.0 N B:GLY46 4.4 27.1 1.0 CD B:LYS265 4.6 29.9 1.0 C5X B:FAD400 4.8 23.8 1.0

P.R.Kommoju, Z.W.Chen, R.C.Bruckner, F.S.Mathews, M.S.Jorns. Probing Oxygen Activation Sites in Two Flavoprotein Oxidases Using Chloride As An Oxygen Surrogate. Biochemistry V. 50 5521 2011.
ISSN: ISSN 0006-2960
PubMed: 21568312
DOI: 10.1021/BI200388G