Manganese in PDB 5ssu: Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3), PDB code: 5ssu was solved by J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.72 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.095, 45.179, 99.085, 90, 90, 90
R / Rfree (%)	13.9 / 16.9

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3) (pdb code 5ssu). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3), PDB code: 5ssu:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:29.1 occ:0.13 O A:HOH435 1.8 52.0 0.3 ND1 A:HIS149 2.2 26.8 1.0 O A:ASP116 2.5 19.3 0.7 O A:ASP116 2.5 17.4 0.3 O A:HOH403 2.7 31.1 1.0 CE1 A:HIS149 3.0 29.5 1.0 HE1 A:HIS149 3.1 35.4 1.0 CG A:HIS149 3.4 24.6 1.0 HA A:ALA117 3.4 21.4 1.0 HB3 A:HIS149 3.4 24.6 1.0 HA A:HIS149 3.6 22.9 1.0 O A:HOH435 3.7 38.7 0.7 C A:ASP116 3.7 17.7 0.7 C A:ASP116 3.7 17.4 0.3 CB A:HIS149 3.8 20.5 1.0 HB2 A:ALA117 4.0 24.6 1.0 CA A:ALA117 4.1 17.8 1.0 CA A:HIS149 4.2 19.1 1.0 NE2 A:HIS149 4.2 31.4 1.0 HB3 A:ASP116 4.3 21.6 0.7 OD2 A:ASP116 4.3 23.6 0.7 N A:ALA117 4.4 17.2 1.0 CD2 A:HIS149 4.4 29.1 1.0 H A:SER150 4.5 23.1 1.0 HB2 A:ASP116 4.5 22.6 0.3 CG A:ASP116 4.5 20.6 0.7 CB A:ALA117 4.5 20.5 1.0 O A:SER148 4.5 25.8 1.0 O A:HOH428 4.6 38.9 0.3 HB3 A:ASP116 4.6 22.6 0.3 HB2 A:HIS149 4.7 24.6 1.0 CB A:ASP116 4.7 18.1 0.7 HB1 A:ALA117 4.7 24.6 1.0 CA A:ASP116 4.8 16.8 0.7 CA A:ASP116 4.9 17.2 0.3 CB A:ASP116 4.9 18.8 0.3 HE2 A:HIS149 5.0 37.7 1.0 OD1 A:ASP116 5.0 21.6 0.7

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:46.7 occ:0.37 OD1 A:ASP87 2.0 31.8 0.5 O A:HOH393 2.3 50.0 0.5 O A:HOH465 2.8 55.0 1.0 CG A:ASP87 3.0 33.4 0.5 OD2 A:ASP87 3.3 35.8 0.5 O A:HOH456 3.4 42.5 1.0 HB2 A:ASP87 3.6 37.3 0.5 O A:HOH393 3.9 53.0 0.5 HA A:ASP87 4.3 33.7 0.5 HA A:ASP87 4.3 34.2 0.5 CB A:ASP87 4.4 31.0 0.5 CB A:ASP87 4.4 31.1 0.5 CG A:ASP87 4.7 34.5 0.5 CA A:ASP87 4.7 28.5 0.5 CA A:ASP87 4.7 28.1 0.5 HB2 A:ASP87 4.9 37.2 0.5 N A:ASP87 4.9 26.4 0.5 N A:ASP87 4.9 26.3 0.5 HB3 A:ASP87 4.9 37.2 0.5 OD2 A:ASP87 5.0 37.4 0.5

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:38.0 occ:0.21 O A:HOH451 1.9 42.8 1.0 O A:HOH457 2.0 50.2 1.0 O A:HOH364 2.2 42.8 1.0 O A:HOH308 2.3 52.5 1.0 HG A:SER77 3.8 24.0 1.0 O A:HOH399 4.2 23.8 1.0 HB2 A:ASP79 4.3 28.4 1.0 HB2 A:SER77 4.3 21.9 1.0 OD2 A:ASP79 4.4 40.1 1.0 OG A:SER77 4.6 20.0 1.0 HB3 A:SER77 4.6 21.9 1.0 CB A:SER77 4.7 18.3 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 270 K To Be Published.