Magnesium in PDB 4wvo: An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1

All present enzymatic activity of An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1:
3.1.3.16;

The structure of An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1, PDB code: 4wvo was solved by F.C.Peterson, B.F.Volkman, S.R.Cutler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.19 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.459, 66.999, 172.019, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 22.9

The structure of An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1 (pdb code 4wvo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1, PDB code: 4wvo:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg601 b:53.1 occ:1.00 OD1 B:ASP432 2.6 45.6 1.0 O B:HOH835 2.7 33.1 1.0 O B:HOH837 2.7 45.6 1.0 OD2 B:ASP492 2.7 69.4 1.0 OD2 B:ASP243 2.9 35.0 1.0 MG B:MG602 3.2 72.1 1.0 CG B:ASP492 3.3 63.7 1.0 OD1 B:ASP243 3.4 34.2 1.0 CG B:ASP432 3.4 42.2 1.0 OD2 B:ASP432 3.5 45.5 1.0 CG B:ASP243 3.5 34.6 1.0 CB B:ASP492 3.6 42.7 1.0 MG B:MG603 3.7 58.2 1.0 OD1 B:ASP492 4.1 71.1 1.0 O B:HOH838 4.1 59.3 1.0 O B:HOH741 4.6 47.7 1.0 N B:GLY433 4.8 25.6 1.0 O B:HOH736 4.8 26.5 1.0 CB B:ASP432 4.9 41.6 1.0 O B:HOH796 4.9 65.8 1.0 CA B:ASP492 4.9 39.2 1.0 O B:HOH834 5.0 54.0 1.0 NH1 B:ARG199 5.0 81.9 1.0 O B:ASN493 5.0 37.0 1.0

Magnesium binding site 2 out of 3 in the An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg602 b:72.1 occ:1.00 O B:HOH838 2.2 59.3 1.0 O B:GLY244 2.4 39.6 1.0 O B:HOH837 2.5 45.6 1.0 OD1 B:ASP243 2.8 34.2 1.0 MG B:MG601 3.2 53.1 1.0 NH1 B:ARG199 3.4 81.9 1.0 C B:GLY244 3.6 38.6 1.0 O B:HOH741 3.8 47.7 1.0 CG B:ASP243 3.9 34.6 1.0 OE1 B:GLU203 4.1 38.2 1.0 O B:HOH835 4.2 33.1 1.0 OD2 B:ASP243 4.3 35.0 1.0 CA B:HIS245 4.4 40.0 1.0 CZ B:ARG199 4.4 78.3 1.0 N B:GLY244 4.5 34.4 1.0 N B:HIS245 4.5 41.8 1.0 OD1 B:ASP204 4.6 49.0 1.0 CB B:HIS245 4.6 37.2 1.0 CB B:GLU203 4.6 33.3 1.0 OD1 B:ASN493 4.6 34.5 1.0 CA B:GLY244 4.6 35.6 1.0 NH2 B:ARG199 4.7 77.1 1.0 C B:ASP243 4.7 33.7 1.0 MG B:MG603 4.8 58.2 1.0 OG A:SER85 5.0 35.2 1.0

Magnesium binding site 3 out of 3 in the An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of An Engineered PYR1 Mandipropamid Receptor in Complex with Mandipropamid and HAB1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg603 b:58.2 occ:1.00 O B:HOH741 2.5 47.7 1.0 OD1 B:ASP346 2.7 39.0 1.0 OD2 B:ASP243 2.9 35.0 1.0 O B:HOH834 3.1 54.0 1.0 CE B:MET396 3.2 37.4 1.0 OD2 B:ASP432 3.4 45.5 1.0 O B:HOH736 3.4 26.5 1.0 CG B:ASP243 3.4 34.6 1.0 OD2 B:ASP346 3.5 46.0 1.0 CG B:ASP346 3.5 33.7 1.0 O B:HOH796 3.5 65.8 1.0 MG B:MG601 3.7 53.1 1.0 CG2 B:THR328 3.7 26.6 1.0 OD1 B:ASP243 3.9 34.2 1.0 CG B:ASP432 4.0 42.2 1.0 OD1 B:ASP432 4.1 45.6 1.0 CB B:ASP243 4.2 36.4 1.0 O B:ASP243 4.6 33.6 1.0 SD B:MET396 4.7 47.6 1.0 ND1 B:HIS245 4.8 30.4 1.0 MG B:MG602 4.8 72.1 1.0 CB B:ASP346 5.0 36.6 1.0

S.Y.Park, F.C.Peterson, A.Mosquna, J.Yao, B.F.Volkman, S.R.Cutler. Agrochemical Control of Plant Water Use Using Engineered Abscisic Acid Receptors Nature 2015.
ISSN: ESSN 1476-4687
DOI: 10.1038/NATURE14123