Manganese in PDB 7fpu: Dhfr:Nadp+:Fol Complex at 290 K (Crystal 4)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 4):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 4), PDB code: 7fpu 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 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.179, 45.595, 99.069, 90, 90, 90
R / Rfree (%)	12.3 / 14.7

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 290 K (Crystal 4) (pdb code 7fpu). 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 4), PDB code: 7fpu:
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 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:17.8 occ:0.21 O A:HOH430 1.9 50.1 0.4 O A:ASP116 2.1 16.3 0.6 O A:ASP116 2.1 17.7 0.4 ND1 A:HIS149 2.3 24.0 1.0 O A:HOH404 2.6 27.2 1.0 HA A:ALA117 3.1 20.6 1.0 CE1 A:HIS149 3.1 26.5 1.0 HE1 A:HIS149 3.2 31.8 1.0 C A:ASP116 3.3 15.8 0.6 C A:ASP116 3.3 16.9 0.4 HB3 A:HIS149 3.3 23.0 1.0 CG A:HIS149 3.4 22.3 1.0 HA A:HIS149 3.7 21.9 1.0 CB A:HIS149 3.8 19.2 1.0 CA A:ALA117 3.8 17.2 1.0 HB2 A:ALA117 3.9 25.2 1.0 N A:ALA117 4.0 16.2 1.0 HB3 A:ASP116 4.0 22.3 0.6 O A:HOH430 4.0 41.6 0.6 OD2 A:ASP116 4.1 23.3 0.6 CG A:ASP116 4.2 20.1 0.6 HB2 A:ASP116 4.2 20.1 0.4 HB3 A:ASP116 4.3 20.1 0.4 CA A:HIS149 4.3 18.2 1.0 NE2 A:HIS149 4.3 29.4 1.0 CB A:ALA117 4.3 21.0 1.0 CB A:ASP116 4.4 18.6 0.6 CA A:ASP116 4.4 15.9 0.6 H A:SER150 4.5 21.7 1.0 CD2 A:HIS149 4.5 26.9 1.0 CA A:ASP116 4.5 15.8 0.4 CB A:ASP116 4.5 16.8 0.4 O A:HOH405 4.6 35.7 0.4 HB1 A:ALA117 4.6 25.2 1.0 OD1 A:ASP116 4.7 21.5 0.6 HB2 A:HIS149 4.7 23.0 1.0 O A:SER148 4.8 25.0 1.0 H A:ALA117 4.8 19.5 0.5 H A:ALA117 4.8 19.5 0.5 H A:GLU118 4.9 22.7 0.6 H A:GLU118 4.9 19.6 0.4

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 K (Crystal 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:41.5 occ:0.47 OD1 A:ASP87 2.1 30.4 0.5 O A:HOH309 2.2 53.6 0.5 O A:HOH462 2.4 53.5 1.0 CG A:ASP87 3.0 30.7 0.5 OD2 A:ASP87 3.2 34.2 0.5 O A:HOH455 3.4 41.4 1.0 HB2 A:ASP87 3.5 35.2 0.5 O A:HOH309 4.2 54.1 0.5 HA A:ASP87 4.4 30.9 0.5 HA A:ASP87 4.4 31.1 0.5 CB A:ASP87 4.4 29.3 0.5 CB A:ASP87 4.4 28.4 0.5 CG A:ASP87 4.8 33.4 0.5 CA A:ASP87 4.8 25.7 0.5 CA A:ASP87 4.8 25.9 0.5 HB2 A:ASP87 4.8 34.1 0.5 N A:ASP87 4.9 24.6 0.5 N A:ASP87 5.0 24.6 0.5 HB3 A:ASP87 5.0 34.1 0.5

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 K (Crystal 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:37.7 occ:0.20 O A:HOH450 1.9 42.7 1.0 O A:HOH457 2.0 49.0 1.0 O A:HOH342 2.1 40.7 1.0 O A:HOH310 2.4 51.0 1.0 HG A:SER77 3.8 23.2 1.0 O A:HOH401 4.1 24.1 1.0 HB2 A:ASP79 4.2 28.1 1.0 HB2 A:SER77 4.3 21.3 1.0 OD2 A:ASP79 4.3 39.5 1.0 OG A:SER77 4.5 19.4 1.0 HB3 A:SER77 4.6 21.3 1.0 CB A:SER77 4.7 17.8 1.0

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