Fluorine in PDB 4elf: Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase

All present enzymatic activity of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase:
1.5.1.3;

The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4elf was solved by C.R.Bourne, W.W.Barrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.55 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.270, 136.120, 168.460, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 29

The structure of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase also contains other interesting chemical elements:

Chlorine	(Cl)	8 atoms
Calcium	(Ca)	8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Fluorine atom in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase (pdb code 4elf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 24 binding sites of Fluorine where determined in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase, PDB code: 4elf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:57.0 occ:1.00 F16 A:35I203 0.0 57.0 1.0 C15 A:35I203 1.3 56.7 1.0 F17 A:35I203 2.2 56.9 1.0 F18 A:35I203 2.2 57.0 1.0 C14 A:35I203 2.3 55.7 1.0 OE1 A:GLN30 2.5 41.5 1.0 O A:HOH424 3.3 59.5 1.0 C13 A:35I203 3.3 54.8 1.0 CD A:GLN30 3.7 40.4 1.0 O A:HOH396 4.0 52.0 1.0 CB A:GLN30 4.2 32.7 1.0 CA A:GLN30 4.2 30.1 1.0 CD A:LYS33 4.3 40.5 1.0 N A:GLN30 4.5 28.4 1.0 CG A:GLN30 4.6 36.4 1.0 NE2 A:GLN30 4.6 42.5 1.0 C12 A:35I203 4.7 53.9 1.0 O A:LEU29 4.8 28.8 1.0 C A:LEU29 4.8 27.7 1.0 O A:HOH330 4.8 41.5 1.0 CB A:LYS33 4.9 34.9 1.0

Fluorine binding site 2 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:56.9 occ:1.00 F17 A:35I203 0.0 56.9 1.0 C15 A:35I203 1.3 56.7 1.0 F18 A:35I203 2.2 57.0 1.0 F16 A:35I203 2.2 57.0 1.0 C14 A:35I203 2.4 55.7 1.0 C13 A:35I203 2.8 54.8 1.0 O A:HOH330 2.9 41.5 1.0 O A:HOH424 3.4 59.5 1.0 CB A:LEU29 3.7 28.1 1.0 O A:PRO26 4.1 27.1 1.0 C12 A:35I203 4.2 53.9 1.0 C A:LEU29 4.2 27.7 1.0 N A:GLN30 4.3 28.4 1.0 OE1 A:GLN30 4.4 41.5 1.0 O A:LEU29 4.5 28.8 1.0 CA A:LEU29 4.6 26.2 1.0 CA A:GLN30 4.7 30.1 1.0 CD1 A:LEU29 4.8 29.0 1.0 N03 A:35I203 4.8 53.0 1.0 CG A:LEU29 4.8 27.3 1.0 O01 A:35I203 4.8 51.6 1.0 CB A:GLN30 5.0 32.7 1.0 C A:PRO26 5.0 26.9 1.0

Fluorine binding site 3 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:57.0 occ:1.00 F18 A:35I203 0.0 57.0 1.0 C15 A:35I203 1.3 56.7 1.0 F17 A:35I203 2.2 56.9 1.0 F16 A:35I203 2.2 57.0 1.0 C14 A:35I203 2.3 55.7 1.0 C13 A:35I203 3.6 54.8 1.0 O A:HOH330 3.7 41.5 1.0 O A:HOH424 3.9 59.5 1.0 OE1 A:GLN30 4.6 41.5 1.0 C12 A:35I203 4.7 53.9 1.0 O A:HOH425 5.0 53.7 1.0

Fluorine binding site 4 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:66.3 occ:1.00 F16 B:35I203 0.0 66.3 1.0 C15 B:35I203 1.3 66.2 1.0 F18 B:35I203 2.2 66.5 1.0 F17 B:35I203 2.2 66.6 1.0 C14 B:35I203 2.3 65.1 1.0 O B:HOH407 2.5 55.9 1.0 C13 B:35I203 2.9 64.1 1.0 CB B:LEU29 3.7 34.1 1.0 O B:PRO26 4.1 32.7 1.0 NE2 B:GLN30 4.2 45.9 1.0 C12 B:35I203 4.3 63.4 1.0 N B:GLN30 4.4 33.8 1.0 CD1 B:LEU29 4.5 36.4 1.0 C B:LEU29 4.6 33.0 1.0 O01 B:35I203 4.7 61.3 1.0 CG B:LEU29 4.7 34.1 1.0 CG B:GLN30 4.7 41.4 1.0 CA B:LEU29 4.7 32.0 1.0 CD B:GLN30 4.9 43.9 1.0 N03 B:35I203 4.9 62.5 1.0 CA B:PRO26 4.9 35.1 1.0 C B:PRO26 4.9 33.7 1.0

Fluorine binding site 5 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:66.6 occ:1.00 F17 B:35I203 0.0 66.6 1.0 C15 B:35I203 1.3 66.2 1.0 F16 B:35I203 2.2 66.3 1.0 F18 B:35I203 2.2 66.5 1.0 C14 B:35I203 2.3 65.1 1.0 O B:HOH407 3.3 55.9 1.0 NE2 B:GLN30 3.7 45.9 1.0 C13 B:35I203 3.7 64.1 1.0 CD B:GLN30 4.8 43.9 1.0 C12 B:35I203 4.9 63.4 1.0

Fluorine binding site 6 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:66.5 occ:1.00 F18 B:35I203 0.0 66.5 1.0 C15 B:35I203 1.3 66.2 1.0 F16 B:35I203 2.2 66.3 1.0 F17 B:35I203 2.2 66.6 1.0 C14 B:35I203 2.3 65.1 1.0 NE2 B:GLN30 2.4 45.9 1.0 CD B:GLN30 3.1 43.9 1.0 C13 B:35I203 3.1 64.1 1.0 CG B:GLN30 3.5 41.4 1.0 OE1 B:GLN30 3.9 44.1 1.0 CA B:GLN30 4.0 35.0 1.0 N B:GLN30 4.1 33.8 1.0 O B:HOH407 4.3 55.9 1.0 CB B:GLN30 4.3 37.8 1.0 C B:LEU29 4.5 33.0 1.0 C12 B:35I203 4.5 63.4 1.0 CD B:LYS33 4.5 40.6 1.0 NZ B:LYS33 4.6 45.8 1.0 O B:LEU29 4.8 33.1 1.0 O B:PRO26 4.8 32.7 1.0 CB B:LEU29 4.8 34.1 1.0 CE B:LYS33 4.9 43.3 1.0 CB B:LYS33 4.9 36.4 1.0

Fluorine binding site 7 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ C:F203 b:56.3 occ:1.00 F16 C:35I203 0.0 56.3 1.0 C15 C:35I203 1.3 56.3 1.0 F18 C:35I203 2.2 56.4 1.0 F17 C:35I203 2.2 56.3 1.0 C14 C:35I203 2.3 56.2 1.0 C13 C:35I203 2.6 56.0 1.0 CD C:GLN30 3.0 45.2 1.0 NE2 C:GLN30 3.1 47.1 1.0 CG C:GLN30 3.4 42.7 1.0 OE1 C:GLN30 3.4 45.8 1.0 N C:GLN30 3.5 35.3 1.0 CA C:GLN30 3.6 37.0 1.0 C C:LEU29 3.7 33.8 1.0 O C:LEU29 3.8 33.7 1.0 CB C:GLN30 4.1 40.4 1.0 C12 C:35I203 4.2 56.0 1.0 CB C:LEU29 4.2 33.0 1.0 O C:PRO26 4.2 35.0 1.0 O C:HOH332 4.4 39.0 1.0 CA C:LEU29 4.6 32.3 1.0 O C:HOH457 4.6 46.0 1.0 CD C:LYS33 4.6 42.3 1.0 CB C:LYS33 4.7 36.8 1.0 N03 C:35I203 4.8 55.9 1.0 C11 C:35I203 4.9 55.9 1.0 C C:GLN30 5.0 35.2 1.0

Fluorine binding site 8 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ C:F203 b:56.3 occ:1.00 F17 C:35I203 0.0 56.3 1.0 C15 C:35I203 1.3 56.3 1.0 F16 C:35I203 2.2 56.3 1.0 F18 C:35I203 2.2 56.4 1.0 C14 C:35I203 2.3 56.2 1.0 O C:HOH332 2.6 39.0 1.0 C13 C:35I203 3.4 56.0 1.0 O C:HOH397 3.7 42.8 1.0 NE2 C:GLN30 4.1 47.1 1.0 CB C:LEU29 4.4 33.0 1.0 O C:PRO26 4.5 35.0 1.0 CD C:GLN30 4.6 45.2 1.0 C12 C:35I203 4.6 56.0 1.0 CG C:GLN30 4.8 42.7 1.0 O C:HOH457 4.8 46.0 1.0 O01 C:35I203 4.9 55.6 1.0 N C:GLN30 5.0 35.3 1.0 CD1 C:LEU29 5.0 33.1 1.0

Fluorine binding site 9 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ C:F203 b:56.4 occ:1.00 F18 C:35I203 0.0 56.4 1.0 C15 C:35I203 1.3 56.3 1.0 F16 C:35I203 2.2 56.3 1.0 F17 C:35I203 2.2 56.3 1.0 C14 C:35I203 2.3 56.2 1.0 O C:HOH457 2.9 46.0 1.0 NE2 C:GLN30 3.0 47.1 1.0 O C:HOH397 3.2 42.8 1.0 C13 C:35I203 3.5 56.0 1.0 CD C:GLN30 3.7 45.2 1.0 OE1 C:GLN30 4.1 45.8 1.0 O C:HOH399 4.4 30.4 1.0 CG C:GLN30 4.6 42.7 1.0 O C:HOH398 4.7 38.2 1.0 O C:HOH332 4.7 39.0 1.0 C12 C:35I203 4.8 56.0 1.0 CD C:LYS33 4.9 42.3 1.0

Fluorine binding site 10 out of 24 in the Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure-Activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors of B. Anthracis Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ D:F203 b:62.5 occ:1.00 F16 D:35I203 0.0 62.5 1.0 C15 D:35I203 1.3 62.3 1.0 F17 D:35I203 2.2 62.5 1.0 F18 D:35I203 2.2 62.4 1.0 NE2 D:GLN30 2.2 40.4 0.5 C14 D:35I203 2.3 61.5 1.0 C13 D:35I203 3.0 60.9 1.0 CD D:GLN30 3.1 41.8 0.5 CG D:GLN30 3.6 40.7 0.5 O D:HOH369 3.7 49.7 1.0 N D:GLN30 3.9 33.9 1.0 OE1 D:GLN30 3.9 44.1 0.5 CA D:GLN30 4.1 35.1 0.5 CA D:GLN30 4.1 35.1 0.5 CB D:LEU29 4.1 33.9 1.0 O D:PRO26 4.1 34.4 1.0 C D:LEU29 4.2 33.4 1.0 CB D:GLN30 4.3 37.1 0.5 CB D:GLN30 4.3 36.8 0.5 C12 D:35I203 4.4 60.2 1.0 O D:HOH392 4.5 43.9 1.0 O D:LEU29 4.6 34.5 1.0 CA D:LEU29 4.8 31.7 1.0 CG D:GLN30 4.8 39.8 0.5

C.R.Bourne, N.Wakeham, B.Nammalwar, V.Tseitin, P.C.Bourne, E.W.Barrow, S.Mylvaganam, K.Ramnarayan, R.A.Bunce, K.D.Berlin, W.W.Barrow. Structure-Activity Relationship For Enantiomers of Potent Inhibitors of B. Anthracis Dihydrofolate Reductase. Biochim.Biophys.Acta V.1834 46 2013.
ISSN: ISSN 0006-3002
PubMed: 22999981
DOI: 10.1016/J.BBAPAP.2012.09.001