Manganese in PDB 7fpw: Dhfr:Nadp+:Fol Complex at 290 K (Multi-Crystal)

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

The structure of Dhfr:Nadp+:Fol Complex at 290 K (Multi-Crystal), PDB code: 7fpw 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 / 1.04
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.192, 45.558, 99.05, 90, 90, 90
R / Rfree (%)	11.6 / 13.5

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 290 K (Multi-Crystal) (pdb code 7fpw). 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 (Multi-Crystal), PDB code: 7fpw:
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 (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 290 K (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:16.3 occ:0.21 O A:HOH432 2.0 47.1 0.4 O A:ASP116 2.1 17.0 0.6 O A:ASP116 2.1 15.9 0.4 ND1 A:HIS149 2.3 23.4 1.0 O A:HOH415 2.6 26.6 1.0 HA A:ALA117 3.1 19.5 1.0 CE1 A:HIS149 3.1 25.7 1.0 HE1 A:HIS149 3.2 30.9 1.0 C A:ASP116 3.3 15.1 0.6 C A:ASP116 3.3 15.2 0.4 HB3 A:HIS149 3.3 22.7 1.0 CG A:HIS149 3.4 21.7 1.0 HA A:HIS149 3.7 20.5 1.0 CB A:HIS149 3.8 18.9 1.0 CA A:ALA117 3.8 16.2 1.0 HB2 A:ALA117 3.9 25.0 1.0 N A:ALA117 4.0 15.7 1.0 HB3 A:ASP116 4.0 19.2 0.6 O A:HOH432 4.0 42.7 0.6 OD2 A:ASP116 4.1 21.7 0.6 CG A:ASP116 4.2 17.5 0.6 HB2 A:ASP116 4.2 21.6 0.4 HB3 A:ASP116 4.3 21.6 0.4 CA A:HIS149 4.3 17.1 1.0 NE2 A:HIS149 4.3 29.1 1.0 CB A:ALA117 4.3 20.8 1.0 CB A:ASP116 4.4 16.0 0.6 CA A:ASP116 4.4 14.5 0.6 H A:SER150 4.4 20.9 1.0 CD2 A:HIS149 4.5 26.2 1.0 CA A:ASP116 4.5 15.4 0.4 CB A:ASP116 4.5 18.0 0.4 HB1 A:ALA117 4.6 25.0 1.0 O A:HOH394 4.6 35.3 0.4 OD1 A:ASP116 4.7 19.4 0.6 HB2 A:HIS149 4.7 22.7 1.0 H A:ALA117 4.8 18.8 0.5 H A:ALA117 4.8 18.8 0.5 O A:SER148 4.8 24.8 1.0 H A:GLU118 4.9 22.3 0.6 H A:GLU118 4.9 18.3 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:39.8 occ:0.47 OD1 A:ASP87 2.1 31.4 0.5 O A:HOH307 2.2 47.9 0.5 O A:HOH462 2.5 52.9 1.0 CG A:ASP87 3.0 31.0 0.5 OD2 A:ASP87 3.2 35.6 0.5 O A:HOH455 3.4 45.6 1.0 HB2 A:ASP87 3.6 39.0 0.5 O A:HOH307 4.3 48.6 0.5 HA A:ASP87 4.4 32.3 0.5 HA A:ASP87 4.4 30.6 0.5 CB A:ASP87 4.4 28.3 0.5 CB A:ASP87 4.5 32.5 0.5 CG A:ASP87 4.8 38.6 0.5 CA A:ASP87 4.8 25.5 0.5 CA A:ASP87 4.8 26.9 0.5 HB2 A:ASP87 4.9 34.0 0.5 N A:ASP87 5.0 25.0 0.5 N A:ASP87 5.0 25.1 0.5

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:42.0 occ:0.23 O A:HOH450 1.9 48.8 1.0 O A:HOH459 2.0 54.7 1.0 O A:HOH338 2.1 39.6 1.0 O A:HOH313 2.4 54.1 1.0 HG A:SER77 3.8 22.6 1.0 O A:HOH400 4.1 23.8 1.0 HB2 A:ASP79 4.2 27.2 1.0 HB2 A:SER77 4.3 20.9 1.0 OD2 A:ASP79 4.3 41.0 1.0 OG A:SER77 4.5 18.8 1.0 HB3 A:SER77 4.6 20.9 1.0 CB A:SER77 4.7 17.4 1.0

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