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Fluorine in PDB 3o8a: Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348

Enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348:
1.3.5.2;

Protein crystallography data

The structure of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348, PDB code: 3o8a was solved by X.Deng, M.L.Booker, M.A.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.30
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 85.287, 85.287, 138.719, 90.00, 90.00, 120.00
R / Rfree (%) 20.5 / 22.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348 (pdb code 3o8a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348, PDB code: 3o8a:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3o8a

Go back to Fluorine Binding Sites List in 3o8a
Fluorine binding site 1 out of 3 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348


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 Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:69.1
occ:1.00
F1 A:O8A1001 0.0 69.1 1.0
C8 A:O8A1001 1.3 67.2 1.0
F3 A:O8A1001 2.0 68.9 1.0
F2 A:O8A1001 2.1 66.9 1.0
O1 A:O8A1001 2.1 65.8 1.0
C5 A:O8A1001 2.7 63.4 1.0
C6 A:O8A1001 3.0 61.1 1.0
CD1 A:LEU191 3.4 69.0 1.0
CD1 A:TYR168 3.5 68.8 1.0
CE1 A:TYR168 3.6 68.7 1.0
CB A:PHE171 3.7 79.9 1.0
C4 A:O8A1001 3.8 59.6 1.0
CD2 A:PHE171 3.9 83.5 1.0
C1 A:O8A1001 4.2 59.2 1.0
CG A:PHE171 4.2 82.2 1.0
CG A:LEU191 4.7 66.4 1.0
CG A:TYR168 4.8 71.4 1.0
C3 A:O8A1001 4.8 58.7 1.0
CZ A:TYR168 4.9 68.1 1.0
CE A:MET536 4.9 64.5 1.0
C2 A:O8A1001 5.0 59.4 1.0

Fluorine binding site 2 out of 3 in 3o8a

Go back to Fluorine Binding Sites List in 3o8a
Fluorine binding site 2 out of 3 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348


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 Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:66.9
occ:1.00
F2 A:O8A1001 0.0 66.9 1.0
C8 A:O8A1001 1.3 67.2 1.0
F3 A:O8A1001 2.1 68.9 1.0
F1 A:O8A1001 2.1 69.1 1.0
O1 A:O8A1001 2.1 65.8 1.0
C5 A:O8A1001 2.8 63.4 1.0
C4 A:O8A1001 3.1 59.6 1.0
CG A:LEU187 3.3 65.7 1.0
CD2 A:LEU187 3.4 68.9 1.0
CD1 A:LEU191 3.8 69.0 1.0
C6 A:O8A1001 3.8 61.1 1.0
CD1 A:LEU187 4.2 67.2 1.0
C3 A:O8A1001 4.3 58.7 1.0
CB A:LEU187 4.5 64.2 1.0
CG A:LEU191 4.6 66.4 1.0
SG A:CYS175 4.6 75.5 1.0
C1 A:O8A1001 4.9 59.2 1.0
CB A:PHE171 4.9 79.9 1.0
O A:LEU187 5.0 60.3 1.0

Fluorine binding site 3 out of 3 in 3o8a

Go back to Fluorine Binding Sites List in 3o8a
Fluorine binding site 3 out of 3 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Novel Inhibitor GENZ667348 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:68.9
occ:1.00
F3 A:O8A1001 0.0 68.9 1.0
C8 A:O8A1001 1.3 67.2 1.0
F1 A:O8A1001 2.0 69.1 1.0
F2 A:O8A1001 2.1 66.9 1.0
O1 A:O8A1001 2.2 65.8 1.0
CB A:PHE171 3.2 79.9 1.0
C5 A:O8A1001 3.5 63.4 1.0
CG A:PHE171 3.6 82.2 1.0
CD2 A:PHE171 3.6 83.5 1.0
C6 A:O8A1001 4.3 61.1 1.0
C4 A:O8A1001 4.3 59.6 1.0
CA A:PHE171 4.4 80.7 1.0
SG A:CYS175 4.5 75.5 1.0
CD1 A:PHE171 4.5 86.2 1.0
CE2 A:PHE171 4.6 87.1 1.0
C A:PHE171 4.7 79.0 1.0
CD2 A:LEU187 4.7 68.9 1.0
CD1 A:LEU191 4.7 69.0 1.0
O A:PHE171 4.8 79.3 1.0

Reference:

M.L.Booker, C.M.Bastos, M.L.Kramer, R.H.Barker, R.Skerlj, A.B.Sidhu, X.Deng, C.Celatka, J.F.Cortese, J.E.Guerrero Bravo, K.N.Crespo Llado, A.E.Serrano, I.Angulo-Barturen, M.B.Jimenez-Diaz, S.Viera, H.Garuti, S.Wittlin, P.Papastogiannidis, J.W.Lin, C.J.Janse, S.M.Khan, M.Duraisingh, B.Coleman, E.J.Goldsmith, M.A.Phillips, B.Munoz, D.F.Wirth, J.D.Klinger, R.Wiegand, E.Sybertz. Novel Inhibitors of Plasmodium Falciparum Dihydroorotate Dehydrogenase with Anti-Malarial Activity in the Mouse Model. J.Biol.Chem. V. 285 33054 2010.
ISSN: ISSN 0021-9258
PubMed: 20702404
DOI: 10.1074/JBC.M110.162081
Page generated: Sun Dec 13 11:52:10 2020

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