Manganese in PDB 7fpy: Dhfr:Nadp+:Fol Complex at 300 K (Crystal 2)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 300 K (Crystal 2):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 300 K (Crystal 2), PDB code: 7fpy 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)	26.70 / 1.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.139, 45.437, 99.003, 90, 90, 90
R / Rfree (%)	14.1 / 17

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 2) (pdb code 7fpy). 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 300 K (Crystal 2), PDB code: 7fpy:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 2)


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 300 K (Crystal 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:19.0 occ:0.25 O A:HOH417 1.8 49.4 0.5 O A:ASP116 2.1 18.8 0.7 O A:ASP116 2.1 18.5 0.3 ND1 A:HIS149 2.3 25.1 1.0 O A:HOH383 2.6 28.0 1.0 HA A:ALA117 3.1 21.1 1.0 CE1 A:HIS149 3.1 27.1 1.0 HE1 A:HIS149 3.2 32.5 1.0 C A:ASP116 3.3 16.9 0.7 HB3 A:HIS149 3.3 24.2 1.0 C A:ASP116 3.3 17.3 0.3 CG A:HIS149 3.4 24.7 1.0 HA A:HIS149 3.7 22.2 1.0 CB A:HIS149 3.8 20.1 1.0 HB2 A:ALA117 3.8 26.1 1.0 CA A:ALA117 3.8 17.6 1.0 O A:HOH417 3.9 41.4 0.5 N A:ALA117 4.0 16.4 1.0 HB3 A:ASP116 4.0 22.6 0.7 OD2 A:ASP116 4.0 24.3 0.7 CG A:ASP116 4.2 21.1 0.7 HB2 A:ASP116 4.2 21.4 0.3 HB3 A:ASP116 4.3 21.4 0.3 CA A:HIS149 4.3 18.5 1.0 NE2 A:HIS149 4.3 30.0 1.0 CB A:ALA117 4.3 21.7 1.0 CB A:ASP116 4.4 18.9 0.7 CA A:ASP116 4.4 17.2 0.7 CD2 A:HIS149 4.4 27.9 1.0 H A:SER150 4.5 22.7 1.0 CA A:ASP116 4.5 16.4 0.3 CB A:ASP116 4.5 17.9 0.3 HB1 A:ALA117 4.6 26.1 1.0 HB2 A:HIS149 4.6 24.2 1.0 OD1 A:ASP116 4.7 22.5 0.7 O A:HOH387 4.7 32.4 0.3 H A:ALA117 4.8 19.7 0.5 H A:ALA117 4.8 19.7 0.5 O A:SER148 4.8 25.9 1.0 H A:GLU118 4.8 23.9 0.6 H A:GLU118 4.9 20.7 0.4

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 2)


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 300 K (Crystal 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:40.2 occ:0.54 OD1 A:ASP87 2.1 31.2 0.6 O A:HOH306 2.1 51.0 0.5 O A:HOH457 2.3 53.7 1.0 CG A:ASP87 2.9 32.7 0.6 OD2 A:ASP87 3.1 36.0 0.6 O A:HOH454 3.4 46.2 1.0 HB2 A:ASP87 3.6 38.1 0.4 O A:HOH306 4.2 53.1 0.5 CB A:ASP87 4.4 31.1 0.6 HA A:ASP87 4.4 34.9 0.4 HA A:ASP87 4.4 34.9 0.6 CB A:ASP87 4.4 31.7 0.4 CG A:ASP87 4.8 34.2 0.4 CA A:ASP87 4.8 29.1 0.6 CA A:ASP87 4.8 29.1 0.4 HB2 A:ASP87 4.8 37.4 0.6 HB3 A:ASP87 4.9 37.4 0.6 N A:ASP87 4.9 27.2 0.6 N A:ASP87 4.9 27.2 0.4

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 2)


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 300 K (Crystal 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:43.4 occ:0.18 O A:HOH460 2.0 52.5 1.0 O A:HOH313 2.1 54.5 1.0 O A:HOH451 2.1 49.0 1.0 O A:HOH347 2.2 42.2 1.0 HG A:SER77 3.9 24.2 1.0 HB2 A:ASP79 4.2 28.3 1.0 OD2 A:ASP79 4.2 39.3 1.0 O A:HOH411 4.3 25.0 1.0 HB2 A:SER77 4.6 22.1 1.0 OG A:SER77 4.7 20.1 1.0 HB3 A:SER77 4.9 22.1 1.0 CB A:SER77 5.0 18.4 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 300 K To Be Published.