Manganese in PDB 2anq: Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A.

All present enzymatic activity of Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A.:
1.5.1.3;

The structure of Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A., PDB code: 2anq was solved by R.L.Summerfield, D.M.Daigle, S.Mayer, S.G.Jackson, M.Organ, D.W.Hughes, E.D.Brown, M.S.Junop, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.13
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.000, 44.720, 98.050, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 25.6

The binding sites of Manganese atom in the Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A. (pdb code 2anq). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A., PDB code: 2anq:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn300 b:39.1 occ:1.00 O A:HOH778 2.2 45.9 1.0 O A:HOH641 2.2 31.7 1.0 O A:HOH601 2.3 16.7 1.0 O A:ARG159 2.6 19.4 1.0 C A:ARG159 3.6 19.4 1.0 O A:HOH839 3.9 47.7 1.0 CA A:ARG159 4.0 18.8 1.0 O A:HOH722 4.2 35.2 1.0 O A:HOH740 4.2 38.8 1.0 O A:ARG158 4.7 20.0 1.0 CB A:ARG159 4.7 20.0 1.0 OXT A:ARG159 4.8 16.9 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of E.Coli Dhfr in Complex with Nadph and the Inhibitor Compound 10A. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn301 b:64.0 occ:1.00 O A:HOH850 2.2 42.1 1.0 O A:HOH800 2.3 45.5 1.0 OE1 A:GLU134 2.4 17.7 0.3 O A:HOH867 2.5 53.1 1.0 O A:HOH740 2.9 38.8 1.0 CD A:GLU134 3.3 18.7 0.6 OE2 A:GLU134 3.5 17.7 0.6 O A:HOH931 3.8 43.4 1.0 O A:HOH991 3.8 53.7 1.0 O A:HOH621 3.9 38.1 1.0 OE1 A:GLU134 4.1 9.8 0.1 CD A:GLU134 4.6 9.9 0.2 O A:HOH688 4.6 45.6 1.0 CG A:GLU134 4.7 17.2 0.7 CG A:GLU134 4.7 12.6 0.1 O A:HOH778 4.7 45.9 1.0

R.L.Summerfield, D.M.Daigle, S.Mayer, D.Mallik, D.W.Hughes, S.G.Jackson, M.Sulek, M.G.Organ, E.D.Brown, M.S.Junop. A 2.13 A Structure of E. Coli Dihydrofolate Reductase Bound to A Novel Competitive Inhibitor Reveals A New Binding Surface Involving the M20 Loop Region J.Med.Chem. V. 49 6977 2006.
ISSN: ISSN 0022-2623
PubMed: 17125251
DOI: 10.1021/JM060570V