Manganese in PDB 5sst: Dhfr:Nadp+:Fol Complex at 270 K (Crystal 2)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 2):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 2), PDB code: 5sst 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)	26.67 / 1.07
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.08, 45.289, 99, 90, 90, 90
R / Rfree (%)	13 / 14.8

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 2) (pdb code 5sst). 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 2), PDB code: 5sst:
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 2)


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 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:19.1 occ:0.18 O A:HOH430 1.9 50.2 0.4 O A:ASP116 2.1 16.3 0.6 O A:ASP116 2.1 17.1 0.5 ND1 A:HIS149 2.3 24.6 1.0 O A:HOH410 2.5 26.2 1.0 HA A:ALA117 3.1 20.7 1.0 CE1 A:HIS149 3.2 26.9 1.0 HE1 A:HIS149 3.2 32.3 1.0 C A:ASP116 3.3 14.9 0.6 C A:ASP116 3.3 16.5 0.5 HB3 A:HIS149 3.3 23.7 1.0 CG A:HIS149 3.4 23.1 1.0 HA A:HIS149 3.7 21.2 1.0 HB2 A:ALA117 3.8 25.4 1.0 CB A:HIS149 3.8 19.7 1.0 CA A:ALA117 3.8 17.2 1.0 N A:ALA117 4.0 16.0 1.0 OD2 A:ASP116 4.0 22.9 0.6 HB3 A:ASP116 4.0 21.7 0.6 O A:HOH430 4.1 42.3 0.6 CG A:ASP116 4.1 19.6 0.6 HB2 A:ASP116 4.2 19.5 0.5 CB A:ALA117 4.3 21.2 1.0 HB3 A:ASP116 4.3 19.5 0.5 CA A:HIS149 4.3 17.7 1.0 NE2 A:HIS149 4.3 30.0 1.0 CB A:ASP116 4.4 18.1 0.6 CA A:ASP116 4.4 15.4 0.6 CD2 A:HIS149 4.5 27.7 1.0 O A:HOH428 4.5 36.3 0.5 CA A:ASP116 4.5 15.7 0.5 H A:SER150 4.5 21.3 1.0 HB1 A:ALA117 4.5 25.4 1.0 CB A:ASP116 4.5 16.2 0.5 OD1 A:ASP116 4.6 21.8 0.6 HB2 A:HIS149 4.7 23.7 1.0 O A:SER148 4.8 25.0 1.0 H A:GLU118 4.8 22.4 0.5 H A:ALA117 4.8 19.1 0.5 H A:ALA117 4.8 19.1 0.5 H A:GLU118 4.9 19.4 0.5

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


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 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:44.2 occ:0.40 OD1 A:ASP87 2.0 30.6 0.5 O A:HOH325 2.3 53.4 0.5 O A:HOH464 2.6 52.8 1.0 CG A:ASP87 2.9 30.8 0.5 OD2 A:ASP87 3.1 32.8 0.5 O A:HOH455 3.4 37.7 1.0 HB2 A:ASP87 3.5 35.3 0.5 O A:HOH325 4.2 54.8 0.5 HA A:ASP87 4.3 31.3 0.5 CB A:ASP87 4.3 28.8 0.5 HA A:ASP87 4.3 31.3 0.5 CB A:ASP87 4.4 29.4 0.5 HB2 A:ASP87 4.7 34.6 0.5 CA A:ASP87 4.7 26.1 0.5 CA A:ASP87 4.7 26.1 0.5 CG A:ASP87 4.8 32.9 0.5 N A:ASP87 4.9 24.4 0.5 HB3 A:ASP87 4.9 34.6 0.5 N A:ASP87 4.9 24.3 0.5

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


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 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:33.2 occ:0.23 O A:HOH460 1.9 45.8 1.0 O A:HOH451 2.0 37.5 1.0 O A:HOH350 2.2 40.5 1.0 O A:HOH304 2.5 48.7 1.0 HG A:SER77 3.8 22.9 1.0 O A:HOH415 4.1 24.0 1.0 HB2 A:ASP79 4.2 27.1 1.0 HB2 A:SER77 4.3 21.6 1.0 OD2 A:ASP79 4.4 37.6 1.0 OG A:SER77 4.5 19.1 1.0 HB3 A:SER77 4.7 21.6 1.0 CB A:SER77 4.7 18.0 1.0

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