Manganese in PDB 5or6: 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: 5or6 was solved by J.Freigang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.182, 65.663, 171.147, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 29

The structure of Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Manganese atom in the Crystal Structures of PYR1/HAB1 in Complex with Synthetic Analogues of Abscisic Acid (pdb code 5or6). 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: 5or6:
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:32.4 occ:1.00 OD2 B:ASP243 2.2 19.0 1.0 O B:HOH737 2.2 12.1 1.0 OD1 B:ASP432 2.2 16.4 1.0 OD2 B:ASP492 2.3 18.8 1.0 O B:HOH720 2.5 7.4 1.0 O B:HOH712 2.5 27.4 1.0 CG B:ASP492 3.0 19.1 1.0 OD1 B:ASP492 3.0 19.6 1.0 CG B:ASP243 3.1 18.4 1.0 CG B:ASP432 3.2 15.9 1.0 OD1 B:ASP243 3.3 18.1 1.0 OD2 B:ASP432 3.4 16.9 1.0 MN B:MN602 3.6 47.0 1.0 O B:HOH894 3.8 24.6 1.0 O B:HOH781 3.9 4.2 1.0 O B:HOH728 4.0 7.1 1.0 O B:HOH842 4.3 13.7 1.0 O B:HOH733 4.4 27.4 1.0 CB B:ASP492 4.4 19.4 1.0 N B:GLY433 4.4 15.4 1.0 CB B:ASP243 4.5 18.5 1.0 CB B:ASP432 4.6 15.3 1.0 OD1 B:ASP204 4.6 17.9 1.0 O B:ASN493 4.6 19.1 1.0 O B:HOH758 4.7 7.5 1.0 N B:ASP432 4.7 15.2 1.0 NH2 B:ARG199 4.9 19.2 1.0 CA B:ASP432 4.9 15.3 1.0 C B:ASP432 4.9 15.3 1.0 CB B:SER431 5.0 14.8 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:47.0 occ:1.00 OD1 B:ASP243 2.0 18.1 1.0 O B:HOH733 2.1 27.4 1.0 O B:HOH712 2.1 27.4 1.0 O B:GLY244 2.2 18.1 1.0 O B:HOH767 2.2 3.9 1.0 O B:HOH894 2.6 24.6 1.0 CG B:ASP243 3.1 18.4 1.0 C B:GLY244 3.3 18.2 1.0 MN B:MN601 3.6 32.4 1.0 OD2 B:ASP243 3.6 19.0 1.0 O B:HOH758 3.7 7.5 1.0 N B:GLY244 3.9 18.3 1.0 C B:ASP243 4.0 18.5 1.0 O B:HOH842 4.1 13.7 1.0 N B:HIS245 4.2 18.3 1.0 CA B:GLY244 4.2 18.2 1.0 O B:HOH854 4.3 9.9 1.0 OD1 B:ASP204 4.3 17.9 1.0 OE1 B:GLU203 4.3 18.4 1.0 CB B:GLU203 4.3 18.5 1.0 O B:ASP243 4.3 18.5 1.0 O B:HOH737 4.4 12.1 1.0 CA B:HIS245 4.4 18.2 1.0 ND2 B:ASN493 4.4 17.8 1.0 CB B:ASP243 4.4 18.5 1.0 O B:HOH720 4.5 7.4 1.0 CA B:ASP243 4.5 18.6 1.0 OD1 B:ASP492 4.5 19.6 1.0 NH1 B:ARG199 4.6 19.5 1.0 CB B:HIS245 4.7 18.2 1.0 C B:GLU203 4.9 18.6 1.0 O B:HOH781 4.9 4.2 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:87.9 occ:1.00 OD2 B:ASP432 2.1 16.9 1.0 O B:HOH900 2.4 32.0 1.0 O B:HOH711 2.5 21.0 1.0 OD2 B:ASP346 2.8 19.6 1.0 CG B:ASP432 3.1 15.9 1.0 O B:HOH916 3.1 34.5 1.0 CB B:ASP432 3.5 15.3 1.0 O B:HOH720 3.8 7.4 1.0 NZ B:LYS365 3.8 24.7 1.0 CG B:ASP346 3.8 18.6 1.0 OD1 B:ASP436 3.9 19.0 1.0 OD2 B:ASP436 4.0 19.8 1.0 O B:HOH781 4.2 4.2 1.0 OD1 B:ASP432 4.3 16.4 1.0 CG B:ASP436 4.4 19.1 1.0 OD1 B:ASP346 4.5 18.0 1.0 CB B:ASP346 4.6 18.8 1.0 CE B:LYS365 4.8 24.4 1.0 O B:HOH710 4.9 12.3 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