Manganese in PDB 5or2: Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid

All present enzymatic activity of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid:
3.1.3.16;

The structure of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid, PDB code: 5or2 was solved by J.Freigang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.51 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.540, 66.077, 172.569, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 29.6

The binding sites of Manganese atom in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid (pdb code 5or2). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid, PDB code: 5or2:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn601 b:26.4 occ:1.00 O B:HOH766 1.9 22.4 1.0 OD1 B:ASP432 2.0 16.4 1.0 OD2 B:ASP243 2.1 14.0 1.0 O B:HOH826 2.1 3.4 1.0 O B:HOH817 2.4 16.7 1.0 OD2 B:ASP492 2.4 15.2 1.0 CG B:ASP243 2.9 14.0 1.0 CG B:ASP432 3.0 15.8 1.0 OD1 B:ASP243 3.2 14.2 1.0 CG B:ASP492 3.3 15.5 1.0 OD2 B:ASP432 3.3 15.8 1.0 OD1 B:ASP492 3.4 15.1 1.0 MN B:MN602 3.5 49.1 1.0 O B:HOH747 3.9 7.9 1.0 O B:HOH827 4.0 15.8 1.0 O B:HOH757 4.1 14.2 1.0 CB B:ASP243 4.3 13.9 1.0 N B:GLY433 4.3 15.1 1.0 OD1 B:ASP204 4.4 19.1 1.0 CB B:ASP432 4.4 15.2 1.0 O B:HOH893 4.4 3.8 1.0 O B:HOH770 4.4 9.9 1.0 O B:ASN493 4.5 15.6 1.0 N B:ASP432 4.5 15.1 1.0 CB B:ASP492 4.7 15.7 1.0 CA B:ASP432 4.7 15.2 1.0 CB B:SER431 4.8 14.9 1.0 C B:ASP432 4.8 15.1 1.0 O B:HOH792 4.9 15.8 1.0 OG B:SER431 5.0 14.6 1.0

Manganese binding site 2 out of 3 in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn602 b:49.1 occ:1.00 O B:HOH817 1.7 16.7 1.0 OD1 B:ASP243 2.0 14.2 1.0 O B:HOH827 2.0 15.8 1.0 O B:HOH770 2.1 9.9 1.0 O B:GLY244 2.4 13.4 1.0 O B:HOH767 2.4 2.0 1.0 CG B:ASP243 3.1 14.0 1.0 O B:HOH826 3.4 3.4 1.0 MN B:MN601 3.5 26.4 1.0 OD2 B:ASP243 3.5 14.0 1.0 C B:GLY244 3.5 13.4 1.0 O B:HOH893 3.8 3.8 1.0 O B:HOH792 3.8 15.8 1.0 O B:HOH766 4.0 22.4 1.0 N B:GLY244 4.1 13.6 1.0 C B:ASP243 4.2 13.8 1.0 OD1 B:ASP204 4.2 19.1 1.0 CB B:ASP243 4.4 13.9 1.0 ND2 B:ASN493 4.4 14.9 1.0 OD1 B:ASP492 4.4 15.1 1.0 CA B:GLY244 4.4 13.4 1.0 N B:HIS245 4.4 13.3 1.0 O B:ASP243 4.5 13.8 1.0 NH1 B:ARG199 4.5 17.0 1.0 CA B:HIS245 4.5 13.2 1.0 OE1 B:GLU203 4.6 19.4 1.0 CA B:ASP243 4.6 14.0 1.0 CB B:GLU203 4.6 18.5 1.0 O B:HOH787 4.7 19.5 1.0 CB B:HIS245 4.7 13.2 1.0 O B:HOH747 4.8 7.9 1.0

Manganese binding site 3 out of 3 in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn603 b:62.4 occ:1.00 OD2 B:ASP432 2.1 15.8 1.0 O B:HOH822 2.3 6.8 1.0 O B:HOH744 2.5 21.4 1.0 OD2 B:ASP346 2.8 13.9 1.0 O B:HOH859 3.1 39.2 1.0 CG B:ASP432 3.1 15.8 1.0 CG B:ASP346 3.4 13.7 1.0 CB B:ASP432 3.4 15.2 1.0 NZ B:LYS365 3.8 20.5 1.0 O B:HOH747 3.9 7.9 1.0 OD1 B:ASP346 3.9 13.9 1.0 OD2 B:ASP436 4.0 16.8 1.0 CB B:ASP346 4.2 13.7 1.0 OD1 B:ASP432 4.3 16.4 1.0 OD1 B:ASP436 4.3 16.9 1.0 O B:HOH826 4.4 3.4 1.0 O B:HOH706 4.5 12.4 1.0 CG B:ASP436 4.6 16.4 1.0 CE B:LYS365 4.8 19.9 1.0 O B:HOH928 4.9 17.7 1.0 CA B:ASP432 5.0 15.2 1.0

J.Frackenpohl, E.Grill, G.Bojack, R.Baltz, M.Busch, J.Dittgen, J.Franke, J.Freigang, S.Gonzalez, I.Heinemann, H.Helmke, M.Hills, S.Hohmann, P.Von Koskull-Doering, J.Kleemann, G.Lange, S.Lehr, T.Mueller, E.Peschel, F.Poree, D.Schmutzler, A.Schulz, L.Willms, C.Wunschel. Insights Into the in Vitro and in Vivo Sar of Abscisic Acid - Exploring Unprecedented Variations of the Side Chain Via Cross-Coupling-Mediated Syntheses Eur.J.Org.Chem. 2018.
ISSN: ISSN 1434-193X
DOI: 10.1002/EJOC.201701687