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Fluorine in PDB 2ano: Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17

Enzymatic activity of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17

All present enzymatic activity of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17:
1.5.1.3;

Protein crystallography data

The structure of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17, PDB code: 2ano 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) 27.00 / 2.68
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.130, 44.140, 97.784, 90.00, 90.00, 90.00
R / Rfree (%) 23.7 / 25

Other elements in 2ano:

The structure of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17 also contains other interesting chemical elements:

Manganese (Mn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17 (pdb code 2ano). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17, PDB code: 2ano:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2ano

Go back to Fluorine Binding Sites List in 2ano
Fluorine binding site 1 out of 6 in the Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:47.3
occ:0.48
 F1 A:817400 0.0 47.3 0.5
C9 A:817400 1.4 46.8 0.5
F3 A:817400 2.3 46.0 0.5
F2 A:817400 2.3 47.5 0.5
C8 A:817400 2.4 46.3 0.5
C6 A:817400 2.7 71.7 0.5
C7 A:817400 2.8 45.9 0.5
OG A:SER49 3.3 30.4 1.0
C7 A:817400 3.5 72.2 0.5
C10 A:817400 3.6 46.4 0.5
C5 A:817400 3.6 71.9 0.5
O2D A:NDP164 4.0 62.2 1.0
CB A:SER49 4.0 34.6 1.0
C6 A:817400 4.1 46.5 0.5
O A:ASN18 4.5 54.2 1.0
C4 A:817400 4.7 46.5 0.5
SD A:MET20 4.7 63.1 1.0
CA A:ALA19 4.8 58.7 1.0
C8 A:817400 4.8 73.1 0.5
C4 A:817400 4.9 71.9 0.5
C2D A:NDP164 4.9 63.1 1.0
C5 A:817400 4.9 46.6 0.5
CG1 A:ILE50 4.9 37.9 1.0
N A:MET20 4.9 62.2 1.0
O A:SER49 4.9 39.2 1.0
CG A:MET20 4.9 64.2 1.0
C A:SER49 4.9 38.5 1.0

Fluorine binding site 2 out of 6 in 2ano

Go back to Fluorine Binding Sites List in 2ano
Fluorine binding site 2 out of 6 in the Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:73.8
occ:0.52
 F1 A:817400 0.0 73.8 0.5
C9 A:817400 1.4 73.6 0.5
F3 A:817400 2.3 74.4 0.5
F2 A:817400 2.3 74.3 0.5
C8 A:817400 2.4 73.1 0.5
C6 A:817400 2.7 46.5 0.5
C7 A:817400 2.7 72.2 0.5
C7 A:817400 3.4 45.9 0.5
O A:HOH1031 3.5 38.8 1.0
C10 A:817400 3.6 72.3 0.5
C5 A:817400 3.7 46.6 0.5
CD2 A:LEU28 4.1 75.4 1.0
C6 A:817400 4.1 71.7 0.5
C4 A:817400 4.7 71.9 0.5
O A:HOH1019 4.8 34.5 1.0
C8 A:817400 4.8 46.3 0.5
C5 A:817400 4.9 71.9 0.5
CG2 A:ILE50 5.0 38.7 1.0
C4 A:817400 5.0 46.5 0.5

Fluorine binding site 3 out of 6 in 2ano

Go back to Fluorine Binding Sites List in 2ano
Fluorine binding site 3 out of 6 in the Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:47.5
occ:0.47
 F2 A:817400 0.0 47.5 0.5
C9 A:817400 1.4 46.8 0.5
F3 A:817400 2.3 46.0 0.5
F1 A:817400 2.3 47.3 0.5
C8 A:817400 2.4 46.3 0.5
C6 A:817400 2.8 71.7 0.5
C7 A:817400 3.1 45.9 0.5
CB A:SER49 3.2 34.6 1.0
C10 A:817400 3.3 46.4 0.5
OG A:SER49 3.3 30.4 1.0
C5 A:817400 3.4 71.9 0.5
O A:THR46 3.4 25.1 1.0
CG1 A:ILE50 3.5 37.9 1.0
CG2 A:THR46 3.7 12.2 1.0
C7 A:817400 3.8 72.2 0.5
CA A:THR46 4.1 22.7 1.0
CD1 A:ILE50 4.1 38.5 1.0
C A:THR46 4.2 26.1 1.0
N A:ILE50 4.2 37.3 1.0
C A:SER49 4.3 38.5 1.0
CA A:SER49 4.3 38.5 1.0
C6 A:817400 4.4 46.5 0.5
CB A:THR46 4.4 18.2 1.0
O2D A:NDP164 4.5 62.2 1.0
C4 A:817400 4.5 46.5 0.5
C4 A:817400 4.7 71.9 0.5
C2D A:NDP164 4.7 63.1 1.0
OG1 A:THR46 4.8 14.9 1.0
O A:SER49 4.8 39.2 1.0
CB A:ILE50 4.9 38.9 1.0
CA A:ILE50 4.9 38.0 1.0
C5 A:817400 4.9 46.6 0.5
C8 A:817400 5.0 73.1 0.5

Fluorine binding site 4 out of 6 in 2ano

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Fluorine binding site 4 out of 6 in the Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:74.3
occ:0.52
 F2 A:817400 0.0 74.3 0.5
C9 A:817400 1.4 73.6 0.5
F3 A:817400 2.3 74.4 0.5
F1 A:817400 2.3 73.8 0.5
C8 A:817400 2.4 73.1 0.5
C10 A:817400 2.8 72.3 0.5
C6 A:817400 3.0 46.5 0.5
C5 A:817400 3.1 46.6 0.5
CD2 A:LEU28 3.3 75.4 1.0
CD2 A:PHE31 3.4 28.6 1.0
C7 A:817400 3.6 72.2 0.5
CE2 A:PHE31 3.7 29.9 1.0
O A:HOH1019 4.1 34.5 1.0
C4 A:817400 4.1 71.9 0.5
CG A:PHE31 4.2 27.0 1.0
C7 A:817400 4.3 45.9 0.5
C4 A:817400 4.4 46.5 0.5
O A:HOH1031 4.5 38.8 1.0
CZ A:PHE31 4.6 30.7 1.0
CG A:LEU28 4.6 69.5 1.0
CB A:PHE31 4.7 23.4 1.0
C6 A:817400 4.7 71.7 0.5
CB A:LEU28 4.7 59.2 1.0
C5 A:817400 4.9 71.9 0.5
CD1 A:PHE31 5.0 28.4 1.0

Fluorine binding site 5 out of 6 in 2ano

Go back to Fluorine Binding Sites List in 2ano
Fluorine binding site 5 out of 6 in the Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:46.0
occ:0.49
 F3 A:817400 0.0 46.0 0.5
C9 A:817400 1.4 46.8 0.5
F1 A:817400 2.3 47.3 0.5
F2 A:817400 2.3 47.5 0.5
C8 A:817400 2.4 46.3 0.5
C10 A:817400 2.7 46.4 0.5
O2D A:NDP164 2.8 62.2 1.0
C5 A:817400 3.1 71.9 0.5
C6 A:817400 3.1 71.7 0.5
C2D A:NDP164 3.2 63.1 1.0
N1N A:NDP164 3.6 62.9 1.0
C7 A:817400 3.6 45.9 0.5
C6N A:NDP164 3.7 62.1 1.0
C1D A:NDP164 3.8 63.2 1.0
C2N A:NDP164 4.1 63.0 1.0
C4 A:817400 4.1 46.5 0.5
SD A:MET20 4.1 63.1 1.0
C5N A:NDP164 4.3 61.9 1.0
CG A:MET20 4.3 64.2 1.0
OG A:SER49 4.3 30.4 1.0
C4 A:817400 4.4 71.9 0.5
C7 A:817400 4.4 72.2 0.5
CG2 A:THR46 4.5 12.2 1.0
C3N A:NDP164 4.6 62.7 1.0
C3D A:NDP164 4.6 63.0 1.0
CB A:SER49 4.6 34.6 1.0
C6 A:817400 4.7 46.5 0.5
C4N A:NDP164 4.8 62.5 1.0
OG1 A:THR46 4.9 14.9 1.0
C5 A:817400 4.9 46.6 0.5
C3 A:817400 5.0 46.2 0.5
O A:ASN18 5.0 54.2 1.0

Fluorine binding site 6 out of 6 in 2ano

Go back to Fluorine Binding Sites List in 2ano
Fluorine binding site 6 out of 6 in the Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of E.Coli Dihydrofolate Reductase in Complex with Nadph and the Inhibitor Ms-SH08-17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F400

b:74.4
occ:0.51
 F3 A:817400 0.0 74.4 0.5
C9 A:817400 1.4 73.6 0.5
F2 A:817400 2.3 74.3 0.5
F1 A:817400 2.3 73.8 0.5
C8 A:817400 2.4 73.1 0.5
C6 A:817400 2.9 46.5 0.5
CD2 A:LEU54 3.0 37.2 1.0
C10 A:817400 3.2 72.3 0.5
C7 A:817400 3.2 72.2 0.5
C5 A:817400 3.4 46.6 0.5
O A:HOH1031 3.6 38.8 1.0
CE2 A:PHE31 3.8 29.9 1.0
O A:HOH1019 4.0 34.5 1.0
C7 A:817400 4.0 45.9 0.5
CD2 A:PHE31 4.3 28.6 1.0
CG A:LEU54 4.3 37.4 1.0
CD1 A:LEU54 4.4 38.5 1.0
C4 A:817400 4.4 71.9 0.5
C6 A:817400 4.4 71.7 0.5
CG2 A:ILE50 4.5 38.7 1.0
CZ A:PHE31 4.6 30.7 1.0
C4 A:817400 4.7 46.5 0.5
CD1 A:ILE50 4.8 38.5 1.0
C5 A:817400 4.9 71.9 0.5
CG1 A:ILE50 5.0 37.9 1.0

Reference:

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
Page generated: Wed Jul 31 13:45:02 2024

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