Chlorine in PDB 5d2g: 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium

All present enzymatic activity of 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium:
4.1.1.77;

The structure of 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium, PDB code: 5d2g was solved by S.L.Guimaraes, R.A.P.Nagem, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.45 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.766, 45.035, 124.666, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 20.4

The structure of 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium (pdb code 5d2g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium, PDB code: 5d2g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:12.6 occ:1.00 O A:HOH556 2.9 17.9 1.0 O A:HOH430 3.2 20.0 1.0 N A:ASP99 3.2 10.0 1.0 NE A:ARG167 3.2 9.8 1.0 NH2 A:ARG167 3.4 12.5 1.0 CB A:ASP99 3.7 13.0 1.0 CZ A:ARG167 3.8 11.0 1.0 CA A:ASP99 3.9 10.4 1.0 O A:ASP99 4.0 10.0 1.0 CA A:VAL98 4.0 10.0 1.0 CD A:LYS102 4.1 19.1 1.0 C A:VAL98 4.1 13.2 1.0 CG1 A:VAL98 4.3 8.9 1.0 CD A:ARG167 4.3 10.9 1.0 O A:HOH597 4.3 32.0 1.0 C A:ASP99 4.4 10.6 1.0 O A:VAL97 4.5 10.8 1.0 O A:HOH528 4.7 33.2 1.0 CB A:LYS102 4.7 8.8 1.0 CB A:VAL98 4.8 13.3 1.0 O A:HOH433 4.8 12.6 1.0 CG A:LYS102 4.8 9.3 1.0 NZ A:LYS102 4.9 28.7 1.0 CE A:LYS102 5.0 25.2 1.0 CG A:ARG167 5.0 9.1 1.0 CG A:ASP99 5.0 12.1 1.0

Chlorine binding site 2 out of 2 in the 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 4-Oxalocrotonate Decarboxylase From Pseudomonas Putida G7 - Complexed with Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:13.4 occ:1.00 O A:HOH629 3.0 28.7 1.0 NH1 A:ARG51 3.2 13.6 1.0 CZ A:ARG51 4.1 18.1 1.0 NH2 A:ARG51 4.2 14.8 1.0 O A:HOH615 4.4 31.3 1.0 NH2 A:ARG7 4.4 18.6 1.0 O A:HOH520 4.9 28.2 1.0

S.L.Guimaraes, J.B.Coitinho, D.M.Costa, S.S.Araujo, C.P.Whitman, R.A.Nagem. Crystal Structures of Apo and Liganded 4-Oxalocrotonate Decarboxylase Uncover A Structural Basis For the Metal-Assisted Decarboxylation of A Vinylogous Beta-Keto Acid. Biochemistry V. 55 2632 2016.
ISSN: ISSN 0006-2960
PubMed: 27082660
DOI: 10.1021/ACS.BIOCHEM.6B00050