Manganese in PDB 4psy: 100K Crystal Structure of Escherichia Coli Dihydrofolate Reductase

The structure of 100K Crystal Structure of Escherichia Coli Dihydrofolate Reductase, PDB code: 4psy was solved by M.A.Wilson, Q.Wan, B.C.Bennet, C.Dealwis, D.Ringe, G.A.Petsko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.80 / 0.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.960, 44.823, 98.254, 90.00, 90.00, 90.00
R / Rfree (%)	11.3 / 12.8

The binding sites of Manganese atom in the 100K Crystal Structure of Escherichia Coli Dihydrofolate Reductase (pdb code 4psy). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 100K Crystal Structure of Escherichia Coli Dihydrofolate Reductase, PDB code: 4psy:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the 100K Crystal Structure of Escherichia Coli Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 100K Crystal Structure of Escherichia Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:7.7 occ:0.39 O A:HOH583 1.9 22.7 1.0 ND1 A:HIS149 1.9 13.4 0.4 O A:HOH569 2.0 35.9 1.0 O A:ASP116 2.1 8.5 1.0 O A:HOH568 2.3 10.6 1.0 ND1 A:HIS149 2.4 9.1 0.6 CE1 A:HIS149 2.4 14.8 0.4 CG A:HIS149 3.2 10.7 0.4 CE1 A:HIS149 3.3 10.1 0.6 C A:ASP116 3.3 6.4 1.0 CG A:HIS149 3.5 8.2 0.6 NE2 A:HIS149 3.7 15.2 0.4 CB A:HIS149 3.8 7.4 0.6 CB A:HIS149 3.9 8.4 0.4 CA A:ALA117 3.9 7.7 1.0 N A:ALA117 4.0 7.1 1.0 CD2 A:HIS149 4.1 14.8 0.4 O A:HOH463 4.2 25.8 1.0 CA A:HIS149 4.2 6.8 0.6 O A:HOH427 4.2 24.8 1.0 CA A:HIS149 4.4 7.8 0.4 CB A:ASP116 4.4 6.7 1.0 CA A:ASP116 4.5 6.3 1.0 NE2 A:HIS149 4.5 11.6 0.6 CB A:ALA117 4.5 9.7 1.0 CD2 A:HIS149 4.6 10.8 0.6 O A:HOH610 4.6 30.3 1.0 O A:SER148 4.7 18.2 0.5 O A:SER148 4.8 10.4 0.5

Manganese binding site 2 out of 2 in the 100K Crystal Structure of Escherichia Coli Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 100K Crystal Structure of Escherichia Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:7.3 occ:0.45 O A:HOH562 2.1 16.5 1.0 O A:HOH563 2.1 17.7 1.0 O A:HOH566 2.2 16.8 1.0 O A:HOH564 2.2 22.4 1.0 OE2 A:GLU154 2.2 10.2 1.0 O A:HOH565 2.3 15.6 1.0 CD A:GLU154 3.1 8.4 1.0 O A:HOH344 3.2 7.1 0.5 OE1 A:GLU154 3.4 9.3 1.0 CB A:SER135 4.1 9.5 1.0 OG A:SER135 4.1 10.3 1.0 O A:HOH557 4.2 14.0 0.5 O A:HOH437 4.3 14.8 1.0 O A:HOH403 4.5 21.4 1.0 CD2 A:LEU156 4.5 8.1 0.6 CG A:GLU154 4.5 8.2 1.0 O A:HOH354 4.6 19.3 1.0

D.A.Keedy, H.Van Den Bedem, D.A.Sivak, G.A.Petsko, D.Ringe, M.A.Wilson, J.S.Fraser. Crystal Cryocooling Distorts Conformational Heterogeneity in A Model Michaelis Complex of Dhfr. Structure V. 22 899 2014.
ISSN: ISSN 0969-2126
PubMed: 24882744
DOI: 10.1016/J.STR.2014.04.016