Manganese in PDB 5ssw: Dhfr:Nadp+:Fol Complex at 270 K (Multi-Crystal)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 270 K (Multi-Crystal):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 270 K (Multi-Crystal), PDB code: 5ssw 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)	22.64 / 1.06
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.1, 45.276, 99.075, 90, 90, 90
R / Rfree (%)	12.3 / 14.4

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 270 K (Multi-Crystal) (pdb code 5ssw). 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 270 K (Multi-Crystal), PDB code: 5ssw:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 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 270 K (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:20.0 occ:0.23 O A:ASP116 2.1 16.2 0.5 O A:ASP116 2.1 17.0 0.5 O A:HOH434 2.2 50.1 0.3 ND1 A:HIS149 2.3 24.5 1.0 O A:HOH407 2.5 26.1 1.0 HA A:ALA117 3.1 20.5 1.0 CE1 A:HIS149 3.2 26.8 1.0 HE1 A:HIS149 3.2 32.1 1.0 C A:ASP116 3.3 14.7 0.5 C A:ASP116 3.3 16.4 0.5 HB3 A:HIS149 3.3 23.5 1.0 CG A:HIS149 3.4 22.8 1.0 HA A:HIS149 3.7 21.0 1.0 CB A:HIS149 3.8 19.6 1.0 CA A:ALA117 3.8 17.1 1.0 HB2 A:ALA117 3.8 25.4 1.0 N A:ALA117 4.0 15.9 1.0 O A:HOH434 4.0 41.8 0.7 OD2 A:ASP116 4.0 22.7 0.5 HB3 A:ASP116 4.0 21.6 0.5 CG A:ASP116 4.1 19.3 0.5 HB2 A:ASP116 4.2 19.4 0.5 HB3 A:ASP116 4.3 19.4 0.5 CA A:HIS149 4.3 17.5 1.0 CB A:ALA117 4.3 21.2 1.0 NE2 A:HIS149 4.3 30.1 1.0 CB A:ASP116 4.4 18.0 0.5 CA A:ASP116 4.4 15.2 0.5 CD2 A:HIS149 4.5 27.7 1.0 O A:HOH426 4.5 36.2 0.5 CA A:ASP116 4.5 15.6 0.5 H A:SER150 4.5 21.2 1.0 CB A:ASP116 4.5 16.2 0.5 HB1 A:ALA117 4.6 25.4 1.0 OD1 A:ASP116 4.6 21.5 0.5 HB2 A:HIS149 4.7 23.5 1.0 O A:SER148 4.8 25.1 1.0 H A:ALA117 4.8 19.1 0.5 H A:ALA117 4.8 19.1 0.5 H A:GLU118 4.8 22.4 0.5 H A:GLU118 4.9 19.1 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 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 270 K (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:43.4 occ:0.41 OD1 A:ASP87 2.0 30.7 0.5 O A:HOH394 2.3 53.0 0.5 O A:HOH463 2.6 52.8 1.0 CG A:ASP87 3.0 30.8 0.5 OD2 A:ASP87 3.3 32.8 0.5 O A:HOH455 3.4 37.7 1.0 HB2 A:ASP87 3.6 35.2 0.6 O A:HOH394 4.2 54.4 0.5 HA A:ASP87 4.3 31.2 0.6 HA A:ASP87 4.3 31.2 0.5 CB A:ASP87 4.4 28.8 0.5 CB A:ASP87 4.4 29.4 0.6 CA A:ASP87 4.7 26.0 0.5 CG A:ASP87 4.8 32.8 0.6 CA A:ASP87 4.8 26.0 0.6 HB2 A:ASP87 4.8 34.6 0.5 N A:ASP87 4.9 24.3 0.5 N A:ASP87 4.9 24.2 0.6 HB3 A:ASP87 5.0 34.6 0.5

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 270 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 270 K (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:33.6 occ:0.23 O A:HOH452 1.9 37.6 1.0 O A:HOH461 2.0 46.3 1.0 O A:HOH351 2.2 40.4 1.0 O A:HOH307 2.3 49.3 1.0 HG A:SER77 3.8 22.9 1.0 O A:HOH411 4.1 24.0 1.0 HB2 A:ASP79 4.2 26.9 1.0 HB2 A:SER77 4.3 21.5 1.0 OD2 A:ASP79 4.4 37.8 1.0 OG A:SER77 4.6 19.1 1.0 HB3 A:SER77 4.7 21.5 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 270 K To Be Published.