Manganese in PDB 7fps: Dhfr:Nadp+:Fol Complex at 290 K (Crystal 2)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 2):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 2), PDB code: 7fps 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)	27.35 / 1.26
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.192, 45.556, 99.05, 90, 90, 90
R / Rfree (%)	13.2 / 16.7

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 290 K (Crystal 2) (pdb code 7fps). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Dhfr:Nadp+:Fol Complex at 290 K (Crystal 2), PDB code: 7fps:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Crystal 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:20.5 occ:0.25 O A:HOH399 1.7 46.6 0.5 O A:ASP116 2.1 18.1 0.7 O A:ASP116 2.2 17.4 0.3 ND1 A:HIS149 2.3 24.8 1.0 O A:HOH408 2.7 27.6 1.0 HA A:ALA117 3.0 19.8 1.0 CE1 A:HIS149 3.1 27.9 1.0 HE1 A:HIS149 3.1 33.4 1.0 C A:ASP116 3.3 16.9 0.7 C A:ASP116 3.3 17.4 0.3 HB3 A:HIS149 3.4 24.6 1.0 CG A:HIS149 3.4 23.8 1.0 HA A:HIS149 3.8 22.9 1.0 CA A:ALA117 3.8 16.5 1.0 CB A:HIS149 3.8 20.5 1.0 HB2 A:ALA117 3.9 24.9 1.0 N A:ALA117 4.0 17.0 1.0 O A:HOH399 4.0 41.5 0.5 HB3 A:ASP116 4.0 22.6 0.7 OD2 A:ASP116 4.1 23.8 0.7 CG A:ASP116 4.2 21.1 0.7 NE2 A:HIS149 4.3 30.9 1.0 CB A:ALA117 4.3 20.8 1.0 HB2 A:ASP116 4.3 22.3 0.3 HB3 A:ASP116 4.3 22.3 0.3 CA A:HIS149 4.4 19.1 1.0 CD2 A:HIS149 4.4 27.4 1.0 CB A:ASP116 4.4 18.8 0.7 CA A:ASP116 4.5 17.1 0.7 CA A:ASP116 4.5 17.4 0.3 H A:SER150 4.5 22.9 1.0 HB1 A:ALA117 4.6 24.9 1.0 O A:HOH387 4.6 33.6 0.3 CB A:ASP116 4.6 18.6 0.3 OD1 A:ASP116 4.7 22.0 0.7 HB2 A:HIS149 4.7 24.6 1.0 H A:GLU118 4.8 23.6 0.6 H A:GLU118 4.8 22.0 0.4 H A:ALA117 4.8 20.4 0.5 H A:ALA117 4.8 20.4 0.5 O A:SER148 4.9 26.5 1.0 HE2 A:HIS149 5.0 37.0 1.0

Manganese binding site 2 out of 4 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Crystal 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:45.9 occ:0.55 OD1 A:ASP87 2.0 30.7 0.5 O A:HOH308 2.2 49.6 0.5 O A:HOH462 2.5 55.1 1.0 CG A:ASP87 2.9 30.9 0.5 OD2 A:ASP87 3.2 35.3 0.5 O A:HOH454 3.5 44.8 1.0 HB2 A:ASP87 3.6 36.8 0.5 O A:HOH308 4.2 49.2 0.5 HA A:ASP87 4.4 33.6 0.5 CB A:ASP87 4.4 28.4 0.5 HA A:ASP87 4.4 32.8 0.5 CB A:ASP87 4.4 30.6 0.5 CA A:ASP87 4.8 27.3 0.5 CG A:ASP87 4.8 34.3 0.5 CA A:ASP87 4.8 28.0 0.5 HB2 A:ASP87 4.8 34.1 0.5 N A:ASP87 4.9 26.6 0.5 HB3 A:ASP87 4.9 34.1 0.5 N A:ASP87 4.9 26.8 0.5

Manganese binding site 3 out of 4 in the Dhfr:Nadp+:Fol Complex at 290 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 290 K (Crystal 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:39.8 occ:0.18 O A:HOH451 1.9 48.2 1.0 O A:HOH460 2.0 54.4 1.0 O A:HOH343 2.1 42.2 1.0 O A:HOH312 2.5 56.3 1.0 HG A:SER77 3.8 23.4 1.0 HB2 A:ASP79 4.3 27.1 1.0 O A:HOH414 4.3 23.7 1.0 OD2 A:ASP79 4.4 40.7 1.0 HB2 A:SER77 4.5 21.9 1.0 OG A:SER77 4.6 19.5 1.0 HB3 A:SER77 4.7 21.9 1.0 CB A:SER77 4.8 18.2 1.0

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


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Dhfr:Nadp+:Fol Complex at 290 K (Crystal 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn206 b:40.1 occ:0.43 ND1 A:HIS114 2.0 26.4 1.0 O A:HOH428 2.7 35.5 1.0 CE1 A:HIS114 2.9 27.3 1.0 HB3 A:HIS114 2.9 23.9 1.0 CG A:HIS114 3.0 24.5 1.0 HE1 A:HIS114 3.1 32.8 1.0 HA A:HIS114 3.3 18.1 1.0 HB2 A:LEU8 3.3 19.3 1.0 CB A:HIS114 3.4 20.0 1.0 O A:HOH384 3.4 43.8 1.0 HD22 A:LEU8 3.5 26.2 1.0 HB3 A:LEU8 3.5 19.3 1.0 HD23 A:LEU8 3.6 26.2 1.0 CA A:HIS114 3.8 15.1 1.0 CB A:LEU8 3.9 16.1 1.0 CD2 A:LEU8 3.9 21.9 1.0 NE2 A:HIS114 4.1 28.2 1.0 CD2 A:HIS114 4.1 25.7 1.0 HB2 A:HIS114 4.3 23.9 1.0 O A:LEU8 4.3 16.2 1.0 O A:ALA9 4.6 18.1 1.0 CG A:LEU8 4.6 18.8 1.0 HH A:TYR128 4.7 35.7 0.5 HD21 A:LEU8 4.8 26.2 1.0 H A:ILE115 4.8 18.0 1.0 N A:HIS114 4.8 13.7 1.0 HE2 A:HIS114 4.8 33.9 1.0 C A:LEU8 4.9 14.1 1.0 HG2 A:ARG12 4.9 24.7 1.0 C A:HIS114 4.9 14.8 1.0 O A:THR113 5.0 16.1 1.0 HD2 A:HIS114 5.0 30.8 1.0 HA A:ARG12 5.0 19.6 1.0

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