Chlorine in PDB 4qs5: Crystal Structure of 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant

The structure of Crystal Structure of 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant, PDB code: 4qs5 was solved by Y.Patskovsky, A.Vladimirova, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, M.Raushel, S.C.Almo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	97.159, 60.590, 123.473, 90.00, 112.84, 90.00
R / Rfree (%)	15.6 / 21

The structure of Crystal Structure of 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant (pdb code 4qs5). 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 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant, PDB code: 4qs5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant


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 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:44.3 occ:1.00 N A:ASP123 3.2 23.8 1.0 CB A:ASP123 3.5 29.9 1.0 C A:TYR121 3.5 22.4 1.0 N A:PRO122 3.5 20.0 1.0 CD A:PRO122 3.6 31.8 1.0 CA A:TYR121 3.6 22.6 1.0 CA A:ASP123 3.8 28.4 1.0 CG A:ARG124 3.8 16.9 1.0 OD2 A:ASP123 3.9 58.8 1.0 N A:ARG124 4.0 17.7 1.0 O A:TYR121 4.0 25.8 1.0 CG A:ASP123 4.1 98.7 1.0 C A:ASP123 4.2 38.3 1.0 CB A:TYR121 4.2 22.6 1.0 C A:PRO122 4.3 21.3 1.0 CG A:PRO122 4.3 35.3 1.0 O A:HOH717 4.3 32.1 1.0 CA A:PRO122 4.4 17.8 1.0 CD A:ARG124 4.6 28.4 1.0 CB A:ARG124 4.7 20.2 1.0 O A:LYS120 4.8 25.0 1.0 N A:TYR121 4.9 22.8 1.0 CD1 A:TYR121 5.0 33.7 1.0 CA A:ARG124 5.0 21.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant


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 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound Manganese and 3-Methoxy-4-Hydroxy-5-Nitrobenzoic Acid, the D314N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:49.8 occ:1.00 N B:ASP123 3.3 25.5 1.0 CB B:ASP123 3.4 32.7 1.0 C B:TYR121 3.7 19.0 1.0 N B:PRO122 3.7 19.9 1.0 CD B:PRO122 3.7 23.8 1.0 CA B:TYR121 3.7 25.0 1.0 CA B:ASP123 3.8 22.8 1.0 CG B:ARG124 3.9 27.6 1.0 N B:ARG124 4.1 16.6 1.0 OD2 B:ASP123 4.2 54.9 1.0 C B:ASP123 4.2 24.9 1.0 O B:TYR121 4.2 17.1 1.0 CG B:ASP123 4.2 58.9 1.0 CB B:TYR121 4.3 25.0 1.0 C B:PRO122 4.4 19.0 1.0 CG B:PRO122 4.4 29.7 1.0 O B:HOH680 4.4 29.1 1.0 CA B:PRO122 4.6 21.4 1.0 CD B:ARG124 4.6 20.3 1.0 CB B:ARG124 4.7 17.2 1.0 O B:LYS120 4.9 24.0 1.0 CD1 B:TYR121 4.9 35.4 1.0 N B:TYR121 5.0 24.4 1.0

Y.Patskovsky, A.Vladimirova, R.Toro, R.Bhosle, J.A.Gerlt, F.M.Raushel, S.C.Almo. Crystal Structure of 5-Carboxyvanillate Decarboxylase From Novosphingobium Aromaticivorans To Be Published.