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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 3r0i:

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

Manganese (Mn) 2 atoms

Fluorine Binding Sites:

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 3r0i

Go back to Fluorine Binding Sites List in 3r0i
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 3r0i

Go back to Fluorine Binding Sites List in 3r0i
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 3r0i

Go back to Fluorine Binding Sites List in 3r0i
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 3r0i

Go back to Fluorine Binding Sites List in 3r0i
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

Reference:

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
Page generated: Mon Jul 14 19:03:06 2025

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