Chlorine in PDB 4qs6: Crystal Structure of 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid, No Metal, the D314N Mutant

The structure of Crystal Structure of 5-Carboxyvanillate Decarboxylase LIGW2 From Novosphingobium Aromaticivorans Dsm 12444 (Target Efi-505250) with Bound 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid, No Metal, the D314N Mutant, PDB code: 4qs6 was solved by Y.Patskovsky, A.Vladimirova, R.Toro, R.Bhosle, J.A.Gerlt, F.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 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.422, 85.396, 141.616, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 20.5

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 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid, No Metal, the D314N Mutant (pdb code 4qs6). 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 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid, No Metal, the D314N Mutant, PDB code: 4qs6:
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 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid, No Metal, 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 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid, No Metal, the D314N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:46.0 occ:1.00 O A:HOH817 3.2 52.1 1.0 O A:HOH838 3.2 39.4 1.0 NE A:ARG262 3.4 22.6 1.0 NH2 A:ARG262 3.8 27.8 1.0 NE2 A:GLN258 4.0 33.5 1.0 CG A:GLN258 4.1 32.1 1.0 CG A:ARG262 4.1 22.2 1.0 CZ A:ARG262 4.1 25.1 1.0 CD A:GLN258 4.3 33.6 1.0 CD A:ARG262 4.3 19.7 1.0 O A:HOH762 4.4 46.7 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 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid, No Metal, 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 4-Hydroxy-3-Methoxy-5-Nitrobenzoic Acid, No Metal, the D314N Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:43.8 occ:1.00 OD2 A:ASP41 2.9 36.2 1.0 N A:ASP194 3.2 19.6 1.0 CB A:ASP41 3.6 26.5 1.0 CA A:PRO193 3.6 22.3 1.0 CG A:ASP41 3.7 38.2 1.0 O A:HOH564 3.7 29.5 1.0 CB A:PRO193 3.8 31.9 1.0 O A:HOH837 3.8 34.0 1.0 C A:PRO193 3.9 17.4 1.0 CG A:ASP194 4.0 34.9 1.0 CB A:ASP194 4.0 21.8 1.0 OD1 A:ASP194 4.2 27.6 1.0 CA A:ASP194 4.2 21.1 1.0 O A:HOH512 4.3 20.9 1.0 OD2 A:ASP194 4.3 35.0 1.0 CE1 A:HIS160 4.5 26.8 1.0 N A:GLY163 4.6 21.3 1.0 O A:HOH533 4.6 26.6 1.0 C A:GLN162 4.8 21.9 1.0 OD1 A:ASP41 4.9 26.0 1.0 CA A:GLN162 4.9 22.1 1.0 N A:PRO193 4.9 21.4 1.0

Y.Patskovsky, A.Vladimirova, R.Toro, R.Bhosle, F.M.Raushel, S.C.Almo. Crystal Structure of LIGW2 Decarboxylase From Novosphingobium Aromaticivorans To Be Published.