Manganese in PDB 5ssv: Dhfr:Nadp+:Fol Complex at 270 K (Crystal 4)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 4):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 270 K (Crystal 4), PDB code: 5ssv 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)	22.63 / 1.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.122, 45.264, 99.064, 90, 90, 90
R / Rfree (%)	14 / 17.4

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 4) (pdb code 5ssv). 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 270 K (Crystal 4), PDB code: 5ssv:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 4)


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 (Crystal 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:18.9 occ:0.26 O A:HOH415 1.7 44.2 0.4 O A:ASP116 2.1 17.9 0.5 O A:ASP116 2.1 16.8 0.5 ND1 A:HIS149 2.3 24.8 1.0 O A:HOH410 2.5 27.6 1.0 HA A:ALA117 3.1 21.0 1.0 CE1 A:HIS149 3.1 27.8 1.0 HE1 A:HIS149 3.2 33.4 1.0 C A:ASP116 3.3 17.5 0.5 C A:ASP116 3.3 16.5 0.5 HB3 A:HIS149 3.4 23.8 1.0 CG A:HIS149 3.4 23.3 1.0 HA A:HIS149 3.7 21.9 1.0 CB A:HIS149 3.8 19.8 1.0 CA A:ALA117 3.8 17.5 1.0 HB3 A:ASP116 3.9 23.0 0.5 HB2 A:ALA117 3.9 24.9 1.0 O A:HOH415 4.0 38.2 0.6 N A:ALA117 4.0 16.9 1.0 OD2 A:ASP116 4.1 23.8 0.5 CG A:ASP116 4.1 21.3 0.5 HB2 A:ASP116 4.2 20.5 0.5 HB3 A:ASP116 4.3 20.5 0.5 CA A:HIS149 4.3 18.2 1.0 NE2 A:HIS149 4.3 30.9 1.0 CB A:ASP116 4.3 19.2 0.5 CB A:ALA117 4.4 20.7 1.0 O A:HOH436 4.4 35.1 0.5 CA A:ASP116 4.4 17.7 0.5 H A:SER150 4.5 21.8 1.0 CD2 A:HIS149 4.5 27.7 1.0 CA A:ASP116 4.5 14.7 0.5 CB A:ASP116 4.5 17.1 0.5 OD1 A:ASP116 4.6 23.7 0.5 HB1 A:ALA117 4.6 24.9 1.0 HB2 A:HIS149 4.7 23.8 1.0 H A:GLU118 4.8 27.1 0.5 H A:ALA117 4.9 20.3 0.5 H A:ALA117 4.9 20.3 0.5 O A:SER148 4.9 25.7 1.0 H A:GLU118 4.9 17.8 0.5

Manganese binding site 2 out of 4 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 4)


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 (Crystal 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:43.0 occ:0.44 OD1 A:ASP87 1.9 30.1 0.5 O A:HOH358 2.2 47.7 0.5 O A:HOH461 2.6 54.8 1.0 CG A:ASP87 2.9 32.4 0.5 OD2 A:ASP87 3.1 36.3 0.5 O A:HOH453 3.5 39.8 1.0 HB2 A:ASP87 3.6 36.9 0.5 O A:HOH358 4.2 49.1 0.5 HA A:ASP87 4.3 33.1 0.5 HA A:ASP87 4.3 32.9 0.5 CB A:ASP87 4.3 29.4 0.5 CB A:ASP87 4.4 30.8 0.5 CG A:ASP87 4.7 35.0 0.5 CA A:ASP87 4.7 27.4 0.5 HB2 A:ASP87 4.7 35.3 0.5 CA A:ASP87 4.7 27.6 0.5 N A:ASP87 4.9 26.2 0.5 HB3 A:ASP87 4.9 35.3 0.5 N A:ASP87 4.9 25.9 0.5 OD2 A:ASP87 5.0 38.0 0.5

Manganese binding site 3 out of 4 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 4)


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 (Crystal 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:35.7 occ:0.20 O A:HOH450 1.9 41.3 1.0 O A:HOH456 2.0 49.8 1.0 O A:HOH328 2.3 40.5 1.0 O A:HOH305 2.3 53.1 1.0 HG A:SER77 3.8 22.9 1.0 O A:HOH399 4.2 23.8 1.0 HB2 A:ASP79 4.3 27.1 1.0 HB2 A:SER77 4.3 21.0 1.0 OD2 A:ASP79 4.4 38.4 1.0 OG A:SER77 4.5 19.1 1.0 HB3 A:SER77 4.6 21.0 1.0 CB A:SER77 4.7 17.5 1.0

Manganese binding site 4 out of 4 in the Dhfr:Nadp+:Fol Complex at 270 K (Crystal 4)


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 270 K (Crystal 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn206 b:29.3 occ:0.43 ND1 A:HIS114 2.0 25.6 1.0 O A:HOH434 2.5 32.5 1.0 CE1 A:HIS114 2.9 26.3 1.0 HB3 A:HIS114 3.0 21.2 1.0 HE1 A:HIS114 3.0 31.6 1.0 CG A:HIS114 3.0 22.5 1.0 HD22 A:LEU8 3.3 24.4 1.0 HB2 A:LEU8 3.3 18.6 1.0 HA A:HIS114 3.4 17.6 1.0 O A:HOH417 3.4 40.0 1.0 CB A:HIS114 3.4 17.7 1.0 HD23 A:LEU8 3.6 24.4 1.0 HB3 A:LEU8 3.6 18.6 1.0 CD2 A:LEU8 3.9 20.3 1.0 CB A:LEU8 3.9 15.5 1.0 CA A:HIS114 3.9 14.7 1.0 NE2 A:HIS114 4.0 27.1 1.0 CD2 A:HIS114 4.1 24.7 1.0 HB2 A:HIS114 4.3 21.2 1.0 HH A:TYR128 4.4 32.9 0.5 O A:LEU8 4.5 15.6 1.0 CG A:LEU8 4.6 17.1 1.0 HD21 A:LEU8 4.7 24.4 1.0 HE2 A:HIS114 4.8 32.5 1.0 O A:ALA9 4.8 17.7 1.0 N A:HIS114 4.9 13.7 1.0 HG2 A:ARG12 4.9 24.4 1.0 H A:ILE115 4.9 17.9 1.0 HD2 A:HIS114 5.0 29.6 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 270 K To Be Published.