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Fluorine in PDB 3u2o: Dihydroorotate Dehydrogenase (Dhodh) Crystal Structure in Complex with Small Molecule Inhibitor

Enzymatic activity of Dihydroorotate Dehydrogenase (Dhodh) Crystal Structure in Complex with Small Molecule Inhibitor

All present enzymatic activity of Dihydroorotate Dehydrogenase (Dhodh) Crystal Structure in Complex with Small Molecule Inhibitor:
1.3.5.2;

Protein crystallography data

The structure of Dihydroorotate Dehydrogenase (Dhodh) Crystal Structure in Complex with Small Molecule Inhibitor, PDB code: 3u2o was solved by E.Lozoya, V.Segarra, M.Erra, C.Wenzkowski, A.Jestel, S.Krapp, M.Blaesse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.34 / 2.18
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 91.028, 91.028, 122.465, 90.00, 90.00, 120.00
R / Rfree (%) 15.9 / 20.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Dihydroorotate Dehydrogenase (Dhodh) Crystal Structure in Complex with Small Molecule Inhibitor (pdb code 3u2o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Dihydroorotate Dehydrogenase (Dhodh) Crystal Structure in Complex with Small Molecule Inhibitor, PDB code: 3u2o:

Fluorine binding site 1 out of 1 in 3u2o

Go back to Fluorine Binding Sites List in 3u2o
Fluorine binding site 1 out of 1 in the Dihydroorotate Dehydrogenase (Dhodh) Crystal Structure in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Dihydroorotate Dehydrogenase (Dhodh) Crystal Structure in Complex with Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:42.8
occ:1.00
 F13 A:03U1 0.0 42.8 1.0
C5 A:03U1 1.3 34.9 1.0
C3 A:03U1 2.3 33.6 1.0
C6 A:03U1 2.4 33.0 1.0
CE2 A:PHE62 3.3 40.7 1.0
CD2 A:LEU68 3.4 58.5 1.0
CD1 A:LEU68 3.5 51.7 1.0
C1 A:03U1 3.6 30.2 1.0
C4 A:03U1 3.6 24.8 1.0
CD2 A:PHE62 3.7 41.8 1.0
O A:HOH620 3.9 44.8 1.0
CG A:LEU68 3.9 59.4 1.0
O A:HOH602 4.0 45.9 1.0
CG A:PRO364 4.0 28.2 1.0
C2 A:03U1 4.1 25.6 1.0
O A:HOH524 4.1 62.8 1.0
CZ A:PHE62 4.1 43.4 1.0
OH A:TYR38 4.2 48.0 1.0
CB A:LEU68 4.3 59.5 1.0
CE2 A:TYR38 4.4 40.4 1.0
O A:HOH621 4.6 38.0 1.0
CD A:PRO364 4.7 25.6 1.0
CG A:PHE62 4.8 31.1 1.0
CZ A:TYR38 4.8 45.3 1.0

Reference:

M.Erra, I.Moreno, J.Sanahuja, M.Andres, R.F.Reinoso, E.Lozoya, P.Pizcueta, N.Godessart, J.C.Castro-Palomino. Biaryl Analogues of Teriflunomide As Potent Dhodh Inhibitors. Bioorg.Med.Chem.Lett. V. 21 7268 2011.
ISSN: ISSN 0960-894X
PubMed: 22078215
DOI: 10.1016/J.BMCL.2011.10.052
Page generated: Wed Jul 31 22:50:57 2024

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