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Fluorine in PDB 7l0k: Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)

Enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide):
1.3.5.2;

Protein crystallography data

The structure of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide), PDB code: 7l0k was solved by X.Deng, M.Phillips, D.Tomchick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.21 / 1.96
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.117, 158.335, 62.767, 90, 107.28, 90
R / Rfree (%) 17.9 / 21.3

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) (pdb code 7l0k). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide), PDB code: 7l0k:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 7l0k

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Fluorine binding site 1 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


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 Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:40.5
occ:0.55
 F15 A:XE71001 0.0 40.5 0.6
F15 A:XE71001 0.3 40.5 0.5
C14 A:XE71001 1.2 39.4 0.5
C14 A:XE71001 1.4 39.3 0.6
F16 A:XE71001 1.9 40.5 0.5
F17 A:XE71001 2.1 41.6 0.5
F16 A:XE71001 2.1 40.4 0.6
F17 A:XE71001 2.2 41.6 0.6
C13 A:XE71001 2.3 37.1 0.5
C13 A:XE71001 2.4 37.1 0.6
H121 A:XE71001 2.5 42.1 0.6
H121 A:XE71001 2.5 42.3 0.5
HG A:LEU187 2.6 46.5 1.0
C12 A:XE71001 2.8 35.2 0.5
C12 A:XE71001 2.8 35.0 0.6
HD23 A:LEU187 2.8 47.1 1.0
HD21 A:LEU187 2.8 47.1 1.0
CD2 A:LEU187 3.1 39.2 1.0
CG A:LEU187 3.3 38.7 1.0
N10 A:XE71001 3.5 36.3 0.5
HD11 A:LEU191 3.6 45.9 1.0
N10 A:XE71001 3.6 36.3 0.6
HB3 A:LEU187 4.0 40.9 1.0
HD22 A:LEU187 4.0 47.1 1.0
SG A:CYS175 4.2 53.6 1.0
HD12 A:LEU191 4.2 45.9 1.0
C11 A:XE71001 4.2 33.7 0.5
C11 A:XE71001 4.2 33.7 0.6
HD11 A:LEU187 4.2 59.7 1.0
CB A:LEU187 4.3 34.1 1.0
CD1 A:LEU191 4.3 38.3 1.0
CD1 A:LEU187 4.3 49.8 1.0
HB3 A:PHE171 4.4 55.1 1.0
HG A:CYS175 4.5 64.3 1.0
HD12 A:LEU187 4.6 59.7 1.0
C09 A:XE71001 4.6 34.4 0.5
C09 A:XE71001 4.7 34.4 0.6
H111 A:XE71001 4.8 40.5 0.6
H111 A:XE71001 4.8 40.5 0.5
HD13 A:LEU191 4.8 45.9 1.0
HB2 A:LEU187 4.8 40.9 1.0
C08 A:XE71001 5.0 33.1 0.5

Fluorine binding site 2 out of 12 in 7l0k

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Fluorine binding site 2 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


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 Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:40.5
occ:0.45
 F15 A:XE71001 0.0 40.5 0.5
F15 A:XE71001 0.3 40.5 0.6
C14 A:XE71001 1.4 39.4 0.5
C14 A:XE71001 1.5 39.3 0.6
F16 A:XE71001 2.1 40.5 0.5
F17 A:XE71001 2.2 41.6 0.5
F17 A:XE71001 2.3 41.6 0.6
H121 A:XE71001 2.4 42.1 0.6
F16 A:XE71001 2.4 40.4 0.6
C13 A:XE71001 2.4 37.1 0.5
H121 A:XE71001 2.4 42.3 0.5
C13 A:XE71001 2.5 37.1 0.6
HD23 A:LEU187 2.6 47.1 1.0
HG A:LEU187 2.6 46.5 1.0
HD21 A:LEU187 2.7 47.1 1.0
C12 A:XE71001 2.8 35.2 0.5
C12 A:XE71001 2.8 35.0 0.6
CD2 A:LEU187 2.9 39.2 1.0
CG A:LEU187 3.2 38.7 1.0
N10 A:XE71001 3.6 36.3 0.5
N10 A:XE71001 3.7 36.3 0.6
HD11 A:LEU191 3.8 45.9 1.0
HD22 A:LEU187 3.9 47.1 1.0
HB3 A:LEU187 3.9 40.9 1.0
SG A:CYS175 4.0 53.6 1.0
C11 A:XE71001 4.2 33.7 0.5
C11 A:XE71001 4.2 33.7 0.6
CB A:LEU187 4.2 34.1 1.0
HD11 A:LEU187 4.2 59.7 1.0
HG A:CYS175 4.3 64.3 1.0
CD1 A:LEU187 4.3 49.8 1.0
HB3 A:PHE171 4.4 55.1 1.0
HD12 A:LEU191 4.4 45.9 1.0
CD1 A:LEU191 4.5 38.3 1.0
HD12 A:LEU187 4.7 59.7 1.0
HB2 A:LEU187 4.7 40.9 1.0
H111 A:XE71001 4.7 40.5 0.6
H111 A:XE71001 4.7 40.5 0.5
C09 A:XE71001 4.7 34.4 0.5
C09 A:XE71001 4.8 34.4 0.6

Fluorine binding site 3 out of 12 in 7l0k

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Fluorine binding site 3 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


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 Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:40.4
occ:0.55
 F16 A:XE71001 0.0 40.4 0.6
F16 A:XE71001 0.3 40.5 0.5
C14 A:XE71001 1.4 39.3 0.6
C14 A:XE71001 1.5 39.4 0.5
F17 A:XE71001 2.1 41.6 0.6
F15 A:XE71001 2.1 40.5 0.6
F17 A:XE71001 2.2 41.6 0.5
F15 A:XE71001 2.4 40.5 0.5
C13 A:XE71001 2.4 37.1 0.5
C13 A:XE71001 2.5 37.1 0.6
HD11 A:LEU191 2.8 45.9 1.0
N10 A:XE71001 2.9 36.3 0.5
N10 A:XE71001 3.0 36.3 0.6
HD12 A:LEU191 3.3 45.9 1.0
HE2 A:MET536 3.3 42.5 1.0
CD1 A:LEU191 3.4 38.3 1.0
HD13 A:LEU191 3.5 45.9 1.0
C12 A:XE71001 3.5 35.0 0.6
C12 A:XE71001 3.5 35.2 0.5
HE3 A:MET536 3.6 42.5 1.0
H121 A:XE71001 3.7 42.1 0.6
HE1 A:MET536 3.8 42.5 1.0
H121 A:XE71001 3.8 42.3 0.5
CE A:MET536 3.8 35.4 1.0
O A:HOH1185 3.8 35.3 1.0
HG A:LEU187 3.9 46.5 1.0
C09 A:XE71001 4.1 34.4 0.5
HD2 A:PHE171 4.2 58.3 1.0
C09 A:XE71001 4.2 34.4 0.6
HB3 A:PHE171 4.2 55.1 1.0
HD1 A:TYR168 4.3 53.7 1.0
HD21 A:LEU187 4.5 47.1 1.0
H091 A:XE71001 4.7 41.3 0.5
C11 A:XE71001 4.7 33.7 0.5
HB2 A:PHE171 4.7 55.1 1.0
C11 A:XE71001 4.7 33.7 0.6
CG A:LEU187 4.8 38.7 1.0
H091 A:XE71001 4.8 41.3 0.6
CG A:LEU191 4.8 38.7 1.0
HE1 A:TYR168 4.8 50.6 1.0
HD23 A:LEU187 4.9 47.1 1.0
CB A:PHE171 4.9 45.9 1.0
C08 A:XE71001 4.9 33.1 0.5
CD2 A:LEU187 5.0 39.2 1.0
HG A:LEU191 5.0 46.5 1.0

Fluorine binding site 4 out of 12 in 7l0k

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Fluorine binding site 4 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:40.5
occ:0.45
 F16 A:XE71001 0.0 40.5 0.5
F16 A:XE71001 0.3 40.4 0.6
C14 A:XE71001 1.3 39.3 0.6
C14 A:XE71001 1.4 39.4 0.5
F15 A:XE71001 1.9 40.5 0.6
F17 A:XE71001 2.1 41.6 0.6
F15 A:XE71001 2.1 40.5 0.5
F17 A:XE71001 2.1 41.6 0.5
C13 A:XE71001 2.5 37.1 0.5
C13 A:XE71001 2.5 37.1 0.6
HD11 A:LEU191 2.7 45.9 1.0
N10 A:XE71001 3.1 36.3 0.5
N10 A:XE71001 3.1 36.3 0.6
HD12 A:LEU191 3.3 45.9 1.0
CD1 A:LEU191 3.3 38.3 1.0
C12 A:XE71001 3.5 35.0 0.6
C12 A:XE71001 3.5 35.2 0.5
HD13 A:LEU191 3.5 45.9 1.0
H121 A:XE71001 3.6 42.1 0.6
HE2 A:MET536 3.6 42.5 1.0
H121 A:XE71001 3.6 42.3 0.5
HG A:LEU187 3.6 46.5 1.0
HE3 A:MET536 3.9 42.5 1.0
HE1 A:MET536 4.0 42.5 1.0
CE A:MET536 4.0 35.4 1.0
O A:HOH1185 4.1 35.3 1.0
HD21 A:LEU187 4.2 47.1 1.0
HB3 A:PHE171 4.2 55.1 1.0
HD2 A:PHE171 4.3 58.3 1.0
C09 A:XE71001 4.3 34.4 0.5
C09 A:XE71001 4.4 34.4 0.6
CG A:LEU187 4.5 38.7 1.0
HD1 A:TYR168 4.5 53.7 1.0
HD23 A:LEU187 4.6 47.1 1.0
CD2 A:LEU187 4.6 39.2 1.0
C11 A:XE71001 4.7 33.7 0.5
CG A:LEU191 4.7 38.7 1.0
C11 A:XE71001 4.7 33.7 0.6
HB2 A:PHE171 4.8 55.1 1.0
HD21 A:LEU191 4.9 43.1 1.0
HG A:LEU191 4.9 46.5 1.0
H091 A:XE71001 4.9 41.3 0.5
HD11 A:LEU187 4.9 59.7 1.0
CB A:PHE171 4.9 45.9 1.0
H091 A:XE71001 5.0 41.3 0.6

Fluorine binding site 5 out of 12 in 7l0k

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Fluorine binding site 5 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:41.6
occ:0.55
 F17 A:XE71001 0.0 41.6 0.6
F17 A:XE71001 0.2 41.6 0.5
C14 A:XE71001 1.4 39.3 0.6
C14 A:XE71001 1.4 39.4 0.5
F16 A:XE71001 2.1 40.5 0.5
F16 A:XE71001 2.1 40.4 0.6
F15 A:XE71001 2.2 40.5 0.6
F15 A:XE71001 2.3 40.5 0.5
C13 A:XE71001 2.4 37.1 0.5
C13 A:XE71001 2.4 37.1 0.6
HB3 A:PHE171 2.5 55.1 1.0
N10 A:XE71001 2.9 36.3 0.5
N10 A:XE71001 2.9 36.3 0.6
CB A:PHE171 3.3 45.9 1.0
HB2 A:PHE171 3.3 55.1 1.0
O A:HOH1185 3.5 35.3 1.0
C12 A:XE71001 3.5 35.0 0.6
C12 A:XE71001 3.6 35.2 0.5
H121 A:XE71001 3.7 42.1 0.6
HD2 A:PHE171 3.7 58.3 1.0
H121 A:XE71001 3.8 42.3 0.5
HG A:CYS175 3.9 64.3 1.0
SG A:CYS175 4.0 53.6 1.0
C A:PHE171 4.0 45.7 1.0
O A:PHE171 4.0 42.3 1.0
C09 A:XE71001 4.1 34.4 0.5
CG A:PHE171 4.2 47.8 1.0
C09 A:XE71001 4.2 34.4 0.6
HA A:LEU172 4.2 44.9 1.0
CD2 A:PHE171 4.3 48.6 1.0
CA A:PHE171 4.3 48.6 1.0
N A:LEU172 4.5 39.2 1.0
HE2 A:MET536 4.5 42.5 1.0
HD21 A:LEU187 4.6 47.1 1.0
HA A:PHE171 4.7 58.3 1.0
H091 A:XE71001 4.7 41.3 0.5
HD23 A:LEU187 4.7 47.1 1.0
C11 A:XE71001 4.7 33.7 0.6
C11 A:XE71001 4.7 33.7 0.5
H091 A:XE71001 4.7 41.3 0.6
HD11 A:LEU191 4.7 45.9 1.0
HG A:LEU187 4.8 46.5 1.0
HD1 A:TYR168 4.8 53.7 1.0
H A:LEU172 4.8 47.0 1.0
CA A:LEU172 4.8 37.4 1.0
C08 A:XE71001 5.0 33.1 0.5
C08 A:XE71001 5.0 33.1 0.6
HB2 A:CYS175 5.0 52.0 1.0

Fluorine binding site 6 out of 12 in 7l0k

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Fluorine binding site 6 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:41.6
occ:0.45
 F17 A:XE71001 0.0 41.6 0.5
F17 A:XE71001 0.2 41.6 0.6
C14 A:XE71001 1.4 39.3 0.6
C14 A:XE71001 1.4 39.4 0.5
F15 A:XE71001 2.1 40.5 0.6
F16 A:XE71001 2.1 40.5 0.5
F15 A:XE71001 2.2 40.5 0.5
F16 A:XE71001 2.2 40.4 0.6
C13 A:XE71001 2.4 37.1 0.5
C13 A:XE71001 2.4 37.1 0.6
HB3 A:PHE171 2.5 55.1 1.0
N10 A:XE71001 2.9 36.3 0.5
N10 A:XE71001 3.0 36.3 0.6
CB A:PHE171 3.3 45.9 1.0
HB2 A:PHE171 3.4 55.1 1.0
C12 A:XE71001 3.5 35.0 0.6
C12 A:XE71001 3.5 35.2 0.5
O A:HOH1185 3.6 35.3 1.0
H121 A:XE71001 3.6 42.1 0.6
H121 A:XE71001 3.7 42.3 0.5
HG A:CYS175 3.8 64.3 1.0
HD2 A:PHE171 3.8 58.3 1.0
SG A:CYS175 3.9 53.6 1.0
O A:PHE171 4.0 42.3 1.0
C A:PHE171 4.0 45.7 1.0
C09 A:XE71001 4.2 34.4 0.5
HA A:LEU172 4.2 44.9 1.0
CG A:PHE171 4.2 47.8 1.0
C09 A:XE71001 4.2 34.4 0.6
CA A:PHE171 4.3 48.6 1.0
CD2 A:PHE171 4.3 48.6 1.0
N A:LEU172 4.5 39.2 1.0
HD21 A:LEU187 4.5 47.1 1.0
HD23 A:LEU187 4.6 47.1 1.0
HE2 A:MET536 4.6 42.5 1.0
HA A:PHE171 4.7 58.3 1.0
C11 A:XE71001 4.7 33.7 0.6
C11 A:XE71001 4.7 33.7 0.5
HG A:LEU187 4.7 46.5 1.0
H091 A:XE71001 4.7 41.3 0.5
HD11 A:LEU191 4.8 45.9 1.0
H091 A:XE71001 4.8 41.3 0.6
CA A:LEU172 4.9 37.4 1.0
H A:LEU172 4.9 47.0 1.0
HB2 A:CYS175 4.9 52.0 1.0
HD1 A:TYR168 4.9 53.7 1.0
CD2 A:LEU187 5.0 39.2 1.0
C08 A:XE71001 5.0 33.1 0.5
C08 A:XE71001 5.0 33.1 0.6

Fluorine binding site 7 out of 12 in 7l0k

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Fluorine binding site 7 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:37.7
occ:0.61
 F15 B:XE71001 0.0 37.7 0.6
F15 B:XE71001 0.1 37.7 0.4
C14 B:XE71001 1.3 36.5 0.4
C14 B:XE71001 1.4 36.5 0.6
F17 B:XE71001 2.0 37.1 0.4
F16 B:XE71001 2.1 37.5 0.4
F16 B:XE71001 2.1 37.0 0.6
F17 B:XE71001 2.2 36.9 0.6
C13 B:XE71001 2.3 35.1 0.4
C13 B:XE71001 2.4 35.1 0.6
H121 B:XE71001 2.5 40.6 0.6
H121 B:XE71001 2.5 40.9 0.4
HG B:LEU187 2.7 56.0 1.0
HD23 B:LEU187 2.7 54.0 1.0
C12 B:XE71001 2.8 34.0 0.4
C12 B:XE71001 2.8 33.8 0.6
HD21 B:LEU187 2.9 54.0 1.0
CD2 B:LEU187 3.1 45.0 1.0
CG B:LEU187 3.3 46.6 1.0
N10 B:XE71001 3.5 34.8 0.4
HD11 B:LEU191 3.6 46.1 1.0
N10 B:XE71001 3.6 34.9 0.6
HB3 B:LEU187 3.9 44.6 1.0
HD22 B:LEU187 4.0 54.0 1.0
HD12 B:LEU191 4.2 46.1 1.0
C11 B:XE71001 4.2 33.1 0.4
C11 B:XE71001 4.2 33.2 0.6
SG B:CYS175 4.2 47.8 1.0
CB B:LEU187 4.3 37.2 1.0
HD11 B:LEU187 4.3 69.3 1.0
CD1 B:LEU191 4.3 38.4 1.0
HB3 B:PHE171 4.4 60.2 1.0
HG B:CYS175 4.4 57.4 1.0
CD1 B:LEU187 4.4 57.7 1.0
C09 B:XE71001 4.7 34.9 0.4
C09 B:XE71001 4.7 34.8 0.6
H111 B:XE71001 4.7 39.8 0.6
HD12 B:LEU187 4.7 69.3 1.0
H111 B:XE71001 4.8 39.7 0.4
HB2 B:LEU187 4.8 44.6 1.0
HD13 B:LEU191 4.9 46.1 1.0
C08 B:XE71001 5.0 33.1 0.4
C08 B:XE71001 5.0 33.1 0.6

Fluorine binding site 8 out of 12 in 7l0k

Go back to Fluorine Binding Sites List in 7l0k
Fluorine binding site 8 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:37.7
occ:0.39
 F15 B:XE71001 0.0 37.7 0.4
F15 B:XE71001 0.1 37.7 0.6
C14 B:XE71001 1.4 36.5 0.4
C14 B:XE71001 1.5 36.5 0.6
F16 B:XE71001 2.1 37.5 0.4
F17 B:XE71001 2.2 37.1 0.4
F16 B:XE71001 2.2 37.0 0.6
F17 B:XE71001 2.3 36.9 0.6
C13 B:XE71001 2.4 35.1 0.4
H121 B:XE71001 2.4 40.6 0.6
H121 B:XE71001 2.5 40.9 0.4
C13 B:XE71001 2.5 35.1 0.6
HG B:LEU187 2.5 56.0 1.0
HD23 B:LEU187 2.6 54.0 1.0
HD21 B:LEU187 2.8 54.0 1.0
C12 B:XE71001 2.8 34.0 0.4
C12 B:XE71001 2.8 33.8 0.6
CD2 B:LEU187 3.0 45.0 1.0
CG B:LEU187 3.2 46.6 1.0
HD11 B:LEU191 3.6 46.1 1.0
N10 B:XE71001 3.6 34.8 0.4
N10 B:XE71001 3.7 34.9 0.6
HB3 B:LEU187 3.8 44.6 1.0
HD22 B:LEU187 3.9 54.0 1.0
CB B:LEU187 4.1 37.2 1.0
HD12 B:LEU191 4.1 46.1 1.0
HD11 B:LEU187 4.2 69.3 1.0
C11 B:XE71001 4.2 33.1 0.4
C11 B:XE71001 4.2 33.2 0.6
SG B:CYS175 4.3 47.8 1.0
CD1 B:LEU187 4.3 57.7 1.0
CD1 B:LEU191 4.3 38.4 1.0
HG B:CYS175 4.5 57.4 1.0
HB3 B:PHE171 4.5 60.2 1.0
HD12 B:LEU187 4.6 69.3 1.0
HB2 B:LEU187 4.7 44.6 1.0
C09 B:XE71001 4.7 34.9 0.4
H111 B:XE71001 4.7 39.8 0.6
H111 B:XE71001 4.8 39.7 0.4
C09 B:XE71001 4.8 34.8 0.6
HD13 B:LEU191 4.9 46.1 1.0

Fluorine binding site 9 out of 12 in 7l0k

Go back to Fluorine Binding Sites List in 7l0k
Fluorine binding site 9 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:37.0
occ:0.61
 F16 B:XE71001 0.0 37.0 0.6
F16 B:XE71001 0.2 37.5 0.4
C14 B:XE71001 1.4 36.5 0.6
C14 B:XE71001 1.5 36.5 0.4
F15 B:XE71001 2.1 37.7 0.6
F17 B:XE71001 2.2 36.9 0.6
F15 B:XE71001 2.2 37.7 0.4
F17 B:XE71001 2.3 37.1 0.4
C13 B:XE71001 2.4 35.1 0.4
C13 B:XE71001 2.4 35.1 0.6
HD11 B:LEU191 2.9 46.1 1.0
N10 B:XE71001 2.9 34.8 0.4
N10 B:XE71001 2.9 34.9 0.6
HD12 B:LEU191 3.3 46.1 1.0
CD1 B:LEU191 3.4 38.4 1.0
HE2 B:MET536 3.4 46.4 1.0
C12 B:XE71001 3.5 34.0 0.4
C12 B:XE71001 3.5 33.8 0.6
HE3 B:MET536 3.6 46.4 1.0
HD13 B:LEU191 3.6 46.1 1.0
H121 B:XE71001 3.7 40.6 0.6
H121 B:XE71001 3.7 40.9 0.4
CE B:MET536 3.8 38.6 1.0
HE1 B:MET536 3.9 46.4 1.0
O B:HOH1164 3.9 34.0 1.0
HG B:LEU187 4.0 56.0 1.0
C09 B:XE71001 4.1 34.9 0.4
HD2 B:PHE171 4.2 70.8 1.0
C09 B:XE71001 4.2 34.8 0.6
HB3 B:PHE171 4.3 60.2 1.0
HD1 B:TYR168 4.4 59.0 1.0
HB2 B:PHE171 4.5 60.2 1.0
C11 B:XE71001 4.6 33.1 0.4
C11 B:XE71001 4.7 33.2 0.6
H091 B:XE71001 4.7 41.9 0.4
HD21 B:LEU187 4.7 54.0 1.0
H091 B:XE71001 4.8 41.8 0.6
HD23 B:LEU187 4.8 54.0 1.0
CG B:LEU191 4.8 36.2 1.0
HE1 B:TYR168 4.9 57.2 1.0
CB B:PHE171 4.9 50.2 1.0
CG B:LEU187 4.9 46.6 1.0
C08 B:XE71001 4.9 33.1 0.4
C08 B:XE71001 5.0 33.1 0.6
CD2 B:PHE171 5.0 59.0 1.0
HG B:LEU191 5.0 43.5 1.0

Fluorine binding site 10 out of 12 in 7l0k

Go back to Fluorine Binding Sites List in 7l0k
Fluorine binding site 10 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM784 (3-(1-(3-Methyl-4-((6- (Trifluoromethyl)Pyridin-3-Yl)Methyl)-1H-Pyrrole-2-Carboxamido) Ethyl)-1H-Pyrazole-5-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:37.5
occ:0.39
 F16 B:XE71001 0.0 37.5 0.4
F16 B:XE71001 0.2 37.0 0.6
C14 B:XE71001 1.4 36.5 0.6
C14 B:XE71001 1.4 36.5 0.4
F17 B:XE71001 2.0 36.9 0.6
F15 B:XE71001 2.1 37.7 0.6
F15 B:XE71001 2.1 37.7 0.4
F17 B:XE71001 2.1 37.1 0.4
C13 B:XE71001 2.5 35.1 0.4
C13 B:XE71001 2.5 35.1 0.6
HD11 B:LEU191 2.9 46.1 1.0
N10 B:XE71001 3.0 34.8 0.4
N10 B:XE71001 3.0 34.9 0.6
HD12 B:LEU191 3.5 46.1 1.0
CD1 B:LEU191 3.5 38.4 1.0
C12 B:XE71001 3.5 34.0 0.4
C12 B:XE71001 3.5 33.8 0.6
HE2 B:MET536 3.6 46.4 1.0
HD13 B:LEU191 3.7 46.1 1.0
H121 B:XE71001 3.7 40.6 0.6
H121 B:XE71001 3.7 40.9 0.4
HE3 B:MET536 3.7 46.4 1.0
O B:HOH1164 3.9 34.0 1.0
HG B:LEU187 4.0 56.0 1.0
CE B:MET536 4.0 38.6 1.0
HD2 B:PHE171 4.0 70.8 1.0
HE1 B:MET536 4.1 46.4 1.0
HB3 B:PHE171 4.2 60.2 1.0
C09 B:XE71001 4.2 34.9 0.4
C09 B:XE71001 4.3 34.8 0.6
HD1 B:TYR168 4.4 59.0 1.0
HB2 B:PHE171 4.4 60.2 1.0
HD21 B:LEU187 4.6 54.0 1.0
C11 B:XE71001 4.7 33.1 0.4
CB B:PHE171 4.7 50.2 1.0
HD23 B:LEU187 4.7 54.0 1.0
C11 B:XE71001 4.7 33.2 0.6
H091 B:XE71001 4.8 41.9 0.4
CD2 B:PHE171 4.8 59.0 1.0
H091 B:XE71001 4.9 41.8 0.6
CG B:LEU187 4.9 46.6 1.0
HE1 B:TYR168 4.9 57.2 1.0
CG B:LEU191 4.9 36.2 1.0
CD2 B:LEU187 5.0 45.0 1.0

Reference:

M.Palmer, X.Deng, S.Watts, G.Krilov, A.Gerasyuto, S.Kokkonda, F.Mazouni, J.White, K.Schindler, J.Striepen, K.White, D.Shackleford, J.Bath, A.Lawong, A.Huang, D.Tomchick, S.Charman, M.Phillips. Structure-Guided Optimization of Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series Identifies Compounds with Preclinical Candidate Potential For Treatment of Malaria To Be Published.
Page generated: Fri Aug 2 08:39:13 2024

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