Fluorine in PDB 3r0i: Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid

All present enzymatic activity of Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid:
1.1.1.267;

The structure of Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid, PDB code: 3r0i was solved by C.T.Behrendt, A.Kunfermann, V.Illarionova, A.Matheeussen, M.K.Pein, T.Graewert, A.Bacher, W.Eisenreich, B.Illarionov, M.Fischer, L.Maes, M.Groll, T.Kurz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	91.254, 54.584, 107.798, 90.00, 93.17, 90.00
R / Rfree (%)	16.3 / 21.7

The structure of Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Fluorine atom in the Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid (pdb code 3r0i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid, PDB code: 3r0i:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F991 b:60.2 occ:1.00 F19 A:C0K991 0.0 60.2 1.0 C5 A:C0K991 1.4 55.4 1.0 C6 A:C0K991 2.4 53.3 1.0 C4 A:C0K991 2.4 49.6 1.0 O A:HOH548 2.4 33.5 1.0 F20 A:C0K991 2.6 54.7 1.0 CB A:SER254 3.6 12.1 1.0 C1 A:C0K991 3.7 50.9 1.0 C3 A:C0K991 3.7 46.6 1.0 O A:HOH663 3.8 23.0 1.0 OG A:SER254 3.9 14.3 1.0 O A:HOH587 4.1 22.6 1.0 C2 A:C0K991 4.2 48.8 1.0 CB A:PRO274 4.5 25.2 1.0 O A:HOH427 4.5 14.0 1.0 C17 A:C0K991 4.7 40.3 1.0 O A:SER254 4.8 13.2 1.0 O A:HOH689 4.8 17.9 1.0 C7 A:C0K991 4.9 40.5 1.0 O A:HOH488 4.9 22.6 1.0

Fluorine binding site 2 out of 4 in the Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F991 b:54.7 occ:1.00 F20 A:C0K991 0.0 54.7 1.0 C6 A:C0K991 1.4 53.3 1.0 C5 A:C0K991 2.3 55.4 1.0 C1 A:C0K991 2.4 50.9 1.0 F19 A:C0K991 2.6 60.2 1.0 O A:HOH689 3.0 17.9 1.0 C4 A:C0K991 3.6 49.6 1.0 C2 A:C0K991 3.7 48.8 1.0 OG A:SER254 3.8 14.3 1.0 CB A:SER254 4.0 12.1 1.0 C3 A:C0K991 4.2 46.6 1.0 O A:HOH548 4.8 33.5 1.0 O A:HOH488 5.0 22.6 1.0

Fluorine binding site 3 out of 4 in the Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F991 b:55.3 occ:1.00 F19 B:C0K991 0.0 55.3 1.0 C5 B:C0K991 1.4 54.6 1.0 C6 B:C0K991 2.3 55.3 1.0 C4 B:C0K991 2.5 50.5 1.0 F20 B:C0K991 2.6 61.8 1.0 O B:HOH414 2.8 31.8 1.0 CB B:SER254 3.5 15.5 1.0 C1 B:C0K991 3.7 52.5 1.0 C3 B:C0K991 3.7 46.3 1.0 OG B:SER254 3.8 14.6 1.0 O B:HOH747 4.0 30.9 1.0 C2 B:C0K991 4.2 47.7 1.0 O B:HOH744 4.3 17.9 1.0 O B:HOH629 4.3 23.0 1.0 O B:HOH536 4.4 25.2 1.0 C17 B:C0K991 4.6 29.7 1.0 CB B:PRO274 4.8 24.8 1.0 O B:HOH429 4.9 15.7 1.0 O B:SER254 5.0 15.0 1.0

Fluorine binding site 4 out of 4 in the Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Ispc in Complex with An N-Methyl-Substituted Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F991 b:61.8 occ:1.00 F20 B:C0K991 0.0 61.8 1.0 C6 B:C0K991 1.3 55.3 1.0 C5 B:C0K991 2.3 54.6 1.0 C1 B:C0K991 2.4 52.5 1.0 F19 B:C0K991 2.6 55.3 1.0 O B:HOH629 2.8 23.0 1.0 C4 B:C0K991 3.6 50.5 1.0 C2 B:C0K991 3.7 47.7 1.0 O B:HOH747 3.9 30.9 1.0 OG B:SER254 4.0 14.6 1.0 C3 B:C0K991 4.2 46.3 1.0 CB B:SER254 4.3 15.5 1.0 CB B:SER186 5.0 13.1 1.0

C.T.Behrendt, A.Kunfermann, V.Illarionova, A.Matheeussen, M.K.Pein, T.Grawert, J.Kaiser, A.Bacher, W.Eisenreich, B.Illarionov, M.Fischer, L.Maes, M.Groll, T.Kurz. Reverse Fosmidomycin Derivatives Against the Antimalarial Drug Target Ispc (Dxr). J.Med.Chem. V. 54 6796 2011.
ISSN: ISSN 0022-2623
PubMed: 21866890
DOI: 10.1021/JM200694Q