Chlorine in PDB 6e13: Pseudomonas Putida Pqqb with A Non-Physiological Zinc at the Active Site Binds the Substrate Mimic, 5-Cysteinyl-3,4- Dihydroxyphenylalanine (5-Cys-Dopa), Non-Specifically But Supports the Proposed Function of the Enzyme in Pyrroloquinoline Quinone Biosynthesis.

The structure of Pseudomonas Putida Pqqb with A Non-Physiological Zinc at the Active Site Binds the Substrate Mimic, 5-Cysteinyl-3,4- Dihydroxyphenylalanine (5-Cys-Dopa), Non-Specifically But Supports the Proposed Function of the Enzyme in Pyrroloquinoline Quinone Biosynthesis., PDB code: 6e13 was solved by R.L.Evans Iii, C.M.Wilmot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.47 / 2.35
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	86.038, 86.038, 107.128, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.6

The structure of Pseudomonas Putida Pqqb with A Non-Physiological Zinc at the Active Site Binds the Substrate Mimic, 5-Cysteinyl-3,4- Dihydroxyphenylalanine (5-Cys-Dopa), Non-Specifically But Supports the Proposed Function of the Enzyme in Pyrroloquinoline Quinone Biosynthesis. also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Pseudomonas Putida Pqqb with A Non-Physiological Zinc at the Active Site Binds the Substrate Mimic, 5-Cysteinyl-3,4- Dihydroxyphenylalanine (5-Cys-Dopa), Non-Specifically But Supports the Proposed Function of the Enzyme in Pyrroloquinoline Quinone Biosynthesis. (pdb code 6e13). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Pseudomonas Putida Pqqb with A Non-Physiological Zinc at the Active Site Binds the Substrate Mimic, 5-Cysteinyl-3,4- Dihydroxyphenylalanine (5-Cys-Dopa), Non-Specifically But Supports the Proposed Function of the Enzyme in Pyrroloquinoline Quinone Biosynthesis., PDB code: 6e13:

Chlorine binding site 1 out of 1 in the Pseudomonas Putida Pqqb with A Non-Physiological Zinc at the Active Site Binds the Substrate Mimic, 5-Cysteinyl-3,4- Dihydroxyphenylalanine (5-Cys-Dopa), Non-Specifically But Supports the Proposed Function of the Enzyme in Pyrroloquinoline Quinone Biosynthesis.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pseudomonas Putida Pqqb with A Non-Physiological Zinc at the Active Site Binds the Substrate Mimic, 5-Cysteinyl-3,4- Dihydroxyphenylalanine (5-Cys-Dopa), Non-Specifically But Supports the Proposed Function of the Enzyme in Pyrroloquinoline Quinone Biosynthesis. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:41.2 occ:1.00 O A:HOH520 2.9 36.6 1.0 N A:ILE91 3.1 30.8 1.0 O14 A:HKS404 3.2 62.2 0.9 N16 A:HKS404 3.4 65.3 0.9 C13 A:HKS404 3.5 64.4 0.9 CA A:GLN90 3.6 27.2 1.0 CB A:PRO166 3.7 35.7 1.0 CB A:GLN90 3.7 28.6 1.0 CG1 A:ILE91 3.8 26.2 1.0 CB A:ILE91 3.8 33.3 1.0 C A:GLN90 3.8 29.3 1.0 CD A:PRO167 3.9 35.4 1.0 CD1 A:ILE91 4.0 27.5 1.0 C12 A:HKS404 4.0 65.6 0.9 CA A:ILE91 4.0 29.3 1.0 CG A:GLN90 4.1 34.2 1.0 O15 A:HKS404 4.2 57.2 0.9 CE2 A:TYR168 4.2 28.0 1.0 CD2 A:TYR168 4.3 28.7 1.0 CG A:PRO166 4.6 39.7 1.0 CA A:PRO166 4.6 38.0 1.0 N A:ASP92 4.7 36.3 1.0 N A:PRO167 4.8 34.1 1.0 N A:GLN90 4.9 26.4 1.0 CG A:PRO167 4.9 35.2 1.0 C A:ILE91 5.0 34.2 1.0

E.M.Koehn, J.A.Latham, T.Armand, R.L.Evans 3Rd, X.Tu, C.M.Wilmot, A.T.Iavarone, J.P.Klinman. Discovery of Hydroxylase Activity For Pqqb Provides A Missing Link in the Pyrroloquinoline Quinone Biosynthetic Pathway. J.Am.Chem.Soc. V. 141 4398 2019.
ISSN: ESSN 1520-5126
PubMed: 30811189
DOI: 10.1021/JACS.8B13453