Manganese in PDB 7fpt: Dhfr:Nadp+:Fol Complex at 290 K (Crystal 3)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 3):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 3), PDB code: 7fpt 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)	21.06 / 1.07
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.193, 45.585, 99.047, 90, 90, 90
R / Rfree (%)	11.8 / 14.2

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 290 K (Crystal 3) (pdb code 7fpt). 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 290 K (Crystal 3), PDB code: 7fpt:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:17.2 occ:0.22 O A:HOH424 1.9 49.1 0.5 O A:ASP116 2.1 15.7 0.7 O A:ASP116 2.2 18.5 0.3 ND1 A:HIS149 2.3 23.3 1.0 O A:HOH404 2.6 27.2 1.0 HA A:ALA117 3.1 19.8 1.0 CE1 A:HIS149 3.1 25.8 1.0 HE1 A:HIS149 3.2 31.0 1.0 C A:ASP116 3.3 15.6 0.7 C A:ASP116 3.3 17.2 0.3 HB3 A:HIS149 3.3 23.5 1.0 CG A:HIS149 3.4 22.6 1.0 HA A:HIS149 3.7 21.6 1.0 CB A:HIS149 3.8 19.6 1.0 CA A:ALA117 3.8 16.5 1.0 HB2 A:ALA117 3.9 25.2 1.0 N A:ALA117 4.0 16.1 1.0 HB3 A:ASP116 4.0 22.1 0.7 O A:HOH424 4.0 40.9 0.5 OD2 A:ASP116 4.1 23.3 0.7 CG A:ASP116 4.2 20.9 0.7 HB2 A:ASP116 4.3 19.9 0.3 CA A:HIS149 4.3 18.0 1.0 NE2 A:HIS149 4.3 29.1 1.0 HB3 A:ASP116 4.3 19.9 0.3 CB A:ALA117 4.3 21.0 1.0 CB A:ASP116 4.4 18.4 0.7 CD2 A:HIS149 4.4 26.1 1.0 CA A:ASP116 4.5 14.9 0.7 H A:SER150 4.5 21.2 1.0 CA A:ASP116 4.5 15.8 0.3 HB1 A:ALA117 4.6 25.2 1.0 CB A:ASP116 4.6 16.6 0.3 O A:HOH428 4.6 34.7 0.3 HB2 A:HIS149 4.7 23.5 1.0 OD1 A:ASP116 4.7 21.4 0.7 O A:SER148 4.8 25.3 1.0 H A:ALA117 4.8 19.4 0.5 H A:ALA117 4.8 19.4 0.5 H A:GLU118 4.8 22.8 0.6 H A:GLU118 4.9 18.4 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:38.8 occ:0.45 OD1 A:ASP87 2.1 30.9 0.6 O A:HOH305 2.2 52.0 0.5 O A:HOH462 2.4 53.2 1.0 CG A:ASP87 3.0 30.9 0.6 OD2 A:ASP87 3.2 34.7 0.6 O A:HOH454 3.4 42.2 1.0 HB2 A:ASP87 3.6 36.0 0.4 O A:HOH305 4.2 52.8 0.5 CB A:ASP87 4.4 28.9 0.6 HA A:ASP87 4.4 30.4 0.6 HA A:ASP87 4.4 31.3 0.4 CB A:ASP87 4.4 30.0 0.4 CA A:ASP87 4.8 25.3 0.6 CA A:ASP87 4.8 26.1 0.4 HB2 A:ASP87 4.8 34.6 0.6 CG A:ASP87 4.8 33.6 0.4 HB3 A:ASP87 4.9 34.6 0.6 N A:ASP87 5.0 24.6 0.6 N A:ASP87 5.0 24.9 0.4

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:38.2 occ:0.21 O A:HOH450 1.9 42.8 1.0 O A:HOH457 2.0 51.2 1.0 O A:HOH337 2.1 40.7 1.0 O A:HOH310 2.5 53.2 1.0 HG A:SER77 3.8 23.1 1.0 O A:HOH405 4.2 23.1 1.0 HB2 A:ASP79 4.2 26.5 1.0 HB2 A:SER77 4.3 21.5 1.0 OD2 A:ASP79 4.4 40.4 1.0 OG A:SER77 4.5 19.2 1.0 HB3 A:SER77 4.6 21.5 1.0 CB A:SER77 4.7 17.9 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 290 K To Be Published.