Manganese in PDB 7fpq: Dhfr:Nadp+:Fol Complex at 280 K (Multi-Crystal)

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

The structure of Dhfr:Nadp+:Fol Complex at 280 K (Multi-Crystal), PDB code: 7fpq 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 / 1.03
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.155, 45.5, 99.081, 90, 90, 90
R / Rfree (%)	11.8 / 13.8

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 280 K (Multi-Crystal) (pdb code 7fpq). 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 (Multi-Crystal), PDB code: 7fpq:
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 (Multi-Crystal)


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 (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:17.3 occ:0.20 O A:HOH438 2.0 49.8 0.4 O A:ASP116 2.1 15.7 0.6 O A:ASP116 2.1 16.6 0.4 ND1 A:HIS149 2.3 24.5 1.0 O A:HOH415 2.5 25.7 1.0 HA A:ALA117 3.1 20.0 1.0 CE1 A:HIS149 3.2 26.6 1.0 HE1 A:HIS149 3.2 31.9 1.0 C A:ASP116 3.3 14.9 0.6 C A:ASP116 3.3 16.1 0.4 HB3 A:HIS149 3.3 23.0 1.0 CG A:HIS149 3.4 22.8 1.0 HA A:HIS149 3.7 20.8 1.0 CB A:HIS149 3.8 19.2 1.0 CA A:ALA117 3.8 16.7 1.0 HB2 A:ALA117 3.8 25.2 1.0 N A:ALA117 4.0 15.8 1.0 HB3 A:ASP116 4.0 21.1 0.6 O A:HOH438 4.1 40.4 0.6 OD2 A:ASP116 4.1 23.5 0.6 CG A:ASP116 4.2 19.6 0.6 HB3 A:ASP116 4.2 19.0 0.4 HB2 A:ASP116 4.2 19.0 0.4 CA A:HIS149 4.3 17.3 1.0 CB A:ALA117 4.3 21.0 1.0 NE2 A:HIS149 4.3 29.4 1.0 CB A:ASP116 4.4 17.6 0.6 CA A:ASP116 4.4 14.8 0.6 H A:SER150 4.5 20.7 1.0 CD2 A:HIS149 4.5 27.2 1.0 CA A:ASP116 4.5 14.9 0.4 CB A:ASP116 4.5 15.8 0.4 O A:HOH409 4.5 34.1 0.4 HB1 A:ALA117 4.6 25.2 1.0 OD1 A:ASP116 4.6 20.9 0.6 HB2 A:HIS149 4.7 23.0 1.0 H A:ALA117 4.8 19.0 0.5 H A:ALA117 4.8 19.0 0.5 O A:SER148 4.8 24.7 1.0 H A:GLU118 4.9 22.6 0.6 H A:GLU118 4.9 17.7 0.4

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


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 (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:40.1 occ:0.43 OD1 A:ASP87 2.1 29.4 0.5 O A:HOH309 2.3 52.6 0.5 O A:HOH465 2.6 52.7 1.0 CG A:ASP87 3.0 30.1 0.5 OD2 A:ASP87 3.2 33.3 0.5 O A:HOH458 3.4 39.6 1.0 HB2 A:ASP87 3.6 35.4 0.5 O A:HOH309 4.3 53.5 0.5 HA A:ASP87 4.4 31.1 0.5 HA A:ASP87 4.4 30.7 0.5 CB A:ASP87 4.4 28.1 0.5 CB A:ASP87 4.4 29.5 0.5 CA A:ASP87 4.8 25.6 0.5 CA A:ASP87 4.8 25.9 0.5 HB2 A:ASP87 4.8 33.8 0.5 CG A:ASP87 4.8 32.8 0.5 N A:ASP87 4.9 24.2 0.5 N A:ASP87 4.9 24.1 0.5 HB3 A:ASP87 5.0 33.8 0.5

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


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 (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:37.3 occ:0.24 O A:HOH464 1.9 48.2 1.0 O A:HOH454 1.9 37.6 1.0 O A:HOH343 2.2 41.4 1.0 O A:HOH306 2.4 50.3 1.0 HG A:SER77 3.8 22.7 1.0 O A:HOH406 4.2 23.6 1.0 HB2 A:ASP79 4.3 26.4 1.0 HB2 A:SER77 4.3 21.0 1.0 OD2 A:ASP79 4.4 38.1 1.0 OG A:SER77 4.5 18.9 1.0 HB3 A:SER77 4.6 21.0 1.0 CB A:SER77 4.7 17.5 1.0

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