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Fluorine in PDB 5sd2: Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer)

Enzymatic activity of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer)

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer):
1.5.1.3;

Protein crystallography data

The structure of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer), PDB code: 5sd2 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.30 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 29.35, 67.34, 72.37, 90, 90, 90
R / Rfree (%) 15 / 22.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer) (pdb code 5sd2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer), PDB code: 5sd2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5sd2

Go back to Fluorine Binding Sites List in 5sd2
Fluorine binding site 1 out of 2 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer)


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 Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:25.6
occ:1.00
 F25 A:HJI202 0.0 25.6 1.0
C24 A:HJI202 1.4 28.7 1.0
F26 A:HJI202 2.3 31.9 1.0
C23 A:HJI202 2.4 23.6 1.0
C27 A:HJI202 2.8 26.6 1.0
O28 A:HJI202 3.1 34.1 1.0
NH1 A:ARG32 3.3 27.0 1.0
O29 A:HJI202 3.5 24.8 1.0
C01 A:HJI202 3.6 16.3 1.0
CZ A:ARG32 3.7 30.6 1.0
C22 A:HJI202 3.7 21.7 1.0
CG A:GLN28 3.8 19.1 1.0
CB A:GLN28 3.8 17.1 1.0
O A:HOH400 3.9 16.9 1.0
NE A:ARG32 3.9 30.2 1.0
CD2 A:PHE31 4.1 12.7 1.0
CA A:GLN28 4.1 16.1 1.0
O A:GLN28 4.2 15.7 1.0
NH2 A:ARG32 4.4 27.9 1.0
C A:GLN28 4.5 16.2 1.0
NE2 A:GLN28 4.6 19.4 1.0
CD A:GLN28 4.6 25.2 1.0
CE2 A:PHE31 4.6 12.7 1.0
CG A:ARG32 4.7 18.1 1.0
C21 A:HJI202 4.8 26.7 1.0
CD A:ARG32 4.9 20.9 1.0
CG A:PHE31 5.0 11.1 1.0

Fluorine binding site 2 out of 2 in 5sd2

Go back to Fluorine Binding Sites List in 5sd2
Fluorine binding site 2 out of 2 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer)


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 Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:31.9
occ:1.00
 F26 A:HJI202 0.0 31.9 1.0
C24 A:HJI202 1.4 28.7 1.0
F25 A:HJI202 2.3 25.6 1.0
C23 A:HJI202 2.4 23.6 1.0
C22 A:HJI202 2.9 21.7 1.0
CE2 A:PHE31 3.0 12.7 1.0
O A:HOH400 3.0 16.9 1.0
CD2 A:PHE31 3.2 12.7 1.0
C27 A:HJI202 3.8 26.6 1.0
O15 A:HJI202 3.8 16.5 1.0
C01 A:HJI202 4.1 16.3 1.0
CZ A:PHE31 4.1 13.0 1.0
C12 A:HJI202 4.2 12.4 1.0
C21 A:HJI202 4.2 26.7 1.0
CD1 A:LEU57 4.2 11.6 1.0
O28 A:HJI202 4.3 34.1 1.0
CG A:PHE31 4.4 11.1 1.0
C16 A:HJI202 4.5 20.9 1.0
C13 A:HJI202 4.6 19.7 1.0
O29 A:HJI202 4.6 24.8 1.0
C14 A:HJI202 4.8 16.3 1.0
O A:HOH426 4.9 35.9 1.0
NH1 A:ARG32 4.9 27.0 1.0
NE A:ARG32 4.9 30.2 1.0
NH1 A:ARG60 5.0 17.9 1.0

Reference:

S.J.Mayclin, J.W.Fairman, D.M.Dranow, D.G.Conrady, D.Fox Iii, C.M.Lukacs, D.D.Lorimer, P.S.Horanyi, T.E.Edwards, J.Abendroth. Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-1236 (Enantiomer) To Be Published.
Page generated: Thu Aug 1 14:12:31 2024

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