Manganese in PDB 7fpl: Dhfr:Nadp+:Fol Complex at 280 K (Crystal 1)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 280 K (Crystal 1):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 280 K (Crystal 1), PDB code: 7fpl 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)	22.75 / 1.17
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.119, 45.5, 99.05, 90, 90, 90
R / Rfree (%)	14.4 / 16.5

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 280 K (Crystal 1) (pdb code 7fpl). 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 280 K (Crystal 1), PDB code: 7fpl:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex at 280 K (Crystal 1)


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 280 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:19.8 occ:0.13 O A:HOH420 1.7 50.9 0.4 O A:ASP116 2.2 16.9 0.7 O A:ASP116 2.2 17.7 0.3 ND1 A:HIS149 2.3 25.3 1.0 O A:HOH413 2.7 26.9 1.0 HA A:ALA117 3.1 21.5 1.0 CE1 A:HIS149 3.1 27.6 1.0 HE1 A:HIS149 3.2 33.1 1.0 C A:ASP116 3.3 15.7 0.7 HB3 A:HIS149 3.3 24.5 1.0 C A:ASP116 3.4 17.2 0.3 CG A:HIS149 3.4 23.8 1.0 HA A:HIS149 3.8 22.1 1.0 HB2 A:ALA117 3.8 26.2 1.0 CB A:HIS149 3.8 20.4 1.0 CA A:ALA117 3.8 17.9 1.0 O A:HOH420 4.0 43.0 0.6 N A:ALA117 4.0 16.6 1.0 HB3 A:ASP116 4.1 22.5 0.7 OD2 A:ASP116 4.2 23.5 0.7 CG A:ASP116 4.2 20.3 0.7 CB A:ALA117 4.3 21.8 1.0 HB2 A:ASP116 4.3 20.3 0.3 NE2 A:HIS149 4.3 30.6 1.0 HB3 A:ASP116 4.3 20.3 0.3 CA A:HIS149 4.3 18.4 1.0 CB A:ASP116 4.5 18.8 0.7 CD2 A:HIS149 4.5 28.3 1.0 HB1 A:ALA117 4.5 26.2 1.0 CA A:ASP116 4.5 16.1 0.7 H A:SER150 4.5 22.1 1.0 CA A:ASP116 4.5 16.4 0.3 CB A:ASP116 4.6 16.9 0.3 OD1 A:ASP116 4.7 22.4 0.7 HB2 A:HIS149 4.7 24.5 1.0 O A:HOH419 4.8 36.9 0.3 H A:GLU118 4.8 23.3 0.6 O A:SER148 4.8 25.6 1.0 H A:GLU118 4.9 20.3 0.4 H A:ALA117 4.9 19.9 0.5 H A:ALA117 4.9 19.9 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 280 K (Crystal 1)


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 280 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:44.9 occ:0.41 OD1 A:ASP87 2.0 31.3 0.5 O A:HOH317 2.3 54.1 0.5 O A:HOH462 2.6 53.5 1.0 CG A:ASP87 2.9 31.5 0.5 OD2 A:ASP87 3.2 33.4 0.5 HB2 A:ASP87 3.5 36.1 0.5 O A:HOH456 3.5 38.4 1.0 HA A:ASP87 4.3 32.1 0.5 HA A:ASP87 4.3 32.2 0.5 O A:HOH317 4.3 55.5 0.5 CB A:ASP87 4.3 29.5 0.5 CB A:ASP87 4.3 30.1 0.5 CG A:ASP87 4.6 33.6 0.5 CA A:ASP87 4.7 26.8 0.5 CA A:ASP87 4.7 26.8 0.5 HB2 A:ASP87 4.7 35.4 0.5 N A:ASP87 4.8 25.1 0.5 N A:ASP87 4.9 25.0 0.5 HB3 A:ASP87 4.9 35.4 0.5 OD1 A:ASP87 5.0 36.2 0.5

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 280 K (Crystal 1)


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 280 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:33.9 occ:0.19 O A:HOH455 1.9 46.5 1.0 O A:HOH451 1.9 38.2 1.0 O A:HOH345 2.2 41.2 1.0 O A:HOH315 2.4 49.4 1.0 HG A:SER77 3.8 23.7 1.0 O A:HOH406 4.1 24.7 1.0 HB2 A:ASP79 4.2 27.9 1.0 OD2 A:ASP79 4.3 38.2 1.0 HB2 A:SER77 4.4 22.4 1.0 OG A:SER77 4.6 19.8 1.0 HB3 A:SER77 4.7 22.4 1.0 CB A:SER77 4.8 18.6 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 280 K To Be Published.