Manganese in PDB 7fpr: Dhfr:Nadp+:Fol Complex at 290 K (Crystal 1)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 1):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 1), PDB code: 7fpr 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)	23.75 / 1.07
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.18, 45.486, 99.1, 90, 90, 90
R / Rfree (%)	12.4 / 14.6

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 290 K (Crystal 1) (pdb code 7fpr). 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 1), PDB code: 7fpr:
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 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 290 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:14.2 occ:0.25 O A:HOH433 1.9 46.9 0.4 O A:ASP116 2.1 16.5 0.5 O A:ASP116 2.1 17.8 0.5 ND1 A:HIS149 2.3 23.6 1.0 O A:HOH398 2.4 25.8 1.0 HA A:ALA117 3.1 20.6 1.0 CE1 A:HIS149 3.2 25.8 1.0 HE1 A:HIS149 3.2 30.9 1.0 C A:ASP116 3.3 16.3 0.5 C A:ASP116 3.3 16.6 0.5 HB3 A:HIS149 3.4 23.5 1.0 CG A:HIS149 3.4 22.6 1.0 HA A:HIS149 3.7 21.7 1.0 CB A:HIS149 3.8 19.6 1.0 CA A:ALA117 3.9 17.1 1.0 HB2 A:ALA117 4.0 25.2 1.0 HB3 A:ASP116 4.0 22.2 0.5 O A:HOH433 4.0 45.1 0.6 N A:ALA117 4.0 16.3 1.0 OD2 A:ASP116 4.1 23.9 0.5 CG A:ASP116 4.2 20.7 0.5 HB2 A:ASP116 4.2 20.5 0.5 HB3 A:ASP116 4.2 20.5 0.5 CA A:HIS149 4.3 18.1 1.0 NE2 A:HIS149 4.3 29.3 1.0 CB A:ASP116 4.4 18.5 0.5 H A:SER150 4.4 21.9 1.0 CB A:ALA117 4.4 21.0 1.0 CA A:ASP116 4.5 16.4 0.5 O A:HOH407 4.5 32.5 0.5 CD2 A:HIS149 4.5 26.0 1.0 CA A:ASP116 4.5 15.7 0.5 CB A:ASP116 4.5 17.1 0.5 OD1 A:ASP116 4.6 22.7 0.5 HB1 A:ALA117 4.7 25.2 1.0 HB2 A:HIS149 4.7 23.5 1.0 O A:SER148 4.8 26.1 1.0 H A:ALA117 4.9 19.5 0.5 H A:GLU118 4.9 23.3 0.6 H A:ALA117 4.9 19.5 0.5 H A:GLU118 4.9 20.6 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:42.5 occ:0.48 OD1 A:ASP87 2.1 34.1 0.5 O A:HOH310 2.1 49.4 0.5 O A:HOH461 2.3 59.2 1.0 CG A:ASP87 3.0 33.5 0.5 OD2 A:ASP87 3.2 36.3 0.5 O A:HOH455 3.4 50.4 1.0 HB2 A:ASP87 3.6 41.4 0.5 O A:HOH310 4.1 49.7 0.5 HA A:ASP87 4.4 35.8 0.5 HA A:ASP87 4.4 32.2 0.5 CB A:ASP87 4.4 29.9 0.5 CB A:ASP87 4.4 34.5 0.5 CG A:ASP87 4.7 39.3 0.5 CA A:ASP87 4.8 26.8 0.5 CA A:ASP87 4.8 29.8 0.5 HB2 A:ASP87 4.8 35.9 0.5 N A:ASP87 4.9 25.8 0.5 N A:ASP87 4.9 27.4 0.5 HB3 A:ASP87 4.9 35.9 0.5

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:46.5 occ:0.24 O A:HOH450 1.9 50.3 1.0 O A:HOH456 2.0 59.7 1.0 O A:HOH347 2.1 40.8 1.0 O A:HOH315 2.4 58.2 1.0 HG A:SER77 3.8 23.9 1.0 O A:HOH397 4.2 24.2 1.0 HB2 A:ASP79 4.2 28.2 1.0 HB2 A:SER77 4.3 21.4 1.0 OD2 A:ASP79 4.3 42.4 1.0 OG A:SER77 4.5 19.9 1.0 HB3 A:SER77 4.6 21.4 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.