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Fluorine in PDB 7kyy: Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide)

Enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide)

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide):
1.3.5.2;

Protein crystallography data

The structure of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide), PDB code: 7kyy 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) 47.06 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 93.061, 97.254, 186.882, 90, 90, 90
R / Rfree (%) 16.3 / 20.7

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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) (pdb code 7kyy). 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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide), PDB code: 7kyy:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 7kyy

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Fluorine binding site 1 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:25.6
occ:1.00
 F27 A:XCD1001 0.0 25.6 1.0
C26 A:XCD1001 1.3 20.9 1.0
F28 A:XCD1001 2.2 23.1 1.0
F29 A:XCD1001 2.2 21.7 1.0
C25 A:XCD1001 2.4 18.7 1.0
HD11 A:LEU191 2.5 40.0 1.0
HD12 A:LEU191 2.9 40.0 1.0
H241 A:XCD1001 2.9 25.1 1.0
C24 A:XCD1001 3.0 20.9 1.0
CD1 A:LEU191 3.1 33.2 1.0
HG A:LEU187 3.3 30.7 1.0
HD21 A:LEU187 3.3 33.5 1.0
C30 A:XCD1001 3.4 20.3 1.0
HD13 A:LEU191 3.5 40.0 1.0
H301 A:XCD1001 3.6 24.4 1.0
HE1 A:TYR168 3.6 34.6 1.0
HD23 A:LEU187 3.7 33.5 1.0
CD2 A:LEU187 3.8 27.8 1.0
HD1 A:TYR168 3.9 33.9 1.0
CG A:LEU187 4.0 25.5 1.0
HD2 A:PHE171 4.1 48.7 1.0
HB3 A:PHE171 4.3 32.3 1.0
HD11 A:LEU187 4.3 36.0 1.0
CE1 A:TYR168 4.3 28.8 1.0
C23 A:XCD1001 4.3 22.4 1.0
CG A:LEU191 4.4 31.0 1.0
HG A:LEU191 4.4 37.3 1.0
HE3 A:MET536 4.4 40.9 1.0
CD1 A:TYR168 4.5 28.2 1.0
C21 A:XCD1001 4.6 20.6 1.0
CD1 A:LEU187 4.7 29.9 1.0
HD21 A:LEU191 4.7 33.9 1.0
HB2 A:PHE171 4.7 32.3 1.0
HD22 A:LEU187 4.7 33.5 1.0
HE2 A:MET536 4.8 40.9 1.0
HG A:CYS175 4.8 44.6 1.0
HA A:PHE188 4.9 23.1 1.0
CD2 A:PHE171 4.9 40.5 1.0
HE1 A:MET536 4.9 40.9 1.0
CB A:PHE171 4.9 26.9 1.0
HD12 A:LEU187 4.9 36.0 1.0
CE A:MET536 4.9 34.0 1.0
C22 A:XCD1001 5.0 15.4 1.0

Fluorine binding site 2 out of 12 in 7kyy

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Fluorine binding site 2 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:23.1
occ:1.00
 F28 A:XCD1001 0.0 23.1 1.0
C26 A:XCD1001 1.3 20.9 1.0
F27 A:XCD1001 2.2 25.6 1.0
F29 A:XCD1001 2.2 21.7 1.0
C25 A:XCD1001 2.3 18.7 1.0
HB3 A:PHE171 2.6 32.3 1.0
H241 A:XCD1001 2.7 25.1 1.0
C24 A:XCD1001 2.9 20.9 1.0
HG A:CYS175 3.1 44.6 1.0
HD23 A:LEU187 3.3 33.5 1.0
HD21 A:LEU187 3.3 33.5 1.0
C30 A:XCD1001 3.4 20.3 1.0
CB A:PHE171 3.5 26.9 1.0
HB2 A:PHE171 3.6 32.3 1.0
H301 A:XCD1001 3.6 24.4 1.0
CD2 A:LEU187 3.7 27.8 1.0
HD2 A:PHE171 3.8 48.7 1.0
SG A:CYS175 3.9 37.1 1.0
C23 A:XCD1001 4.2 22.4 1.0
HG A:LEU187 4.2 30.7 1.0
CG A:PHE171 4.3 32.4 1.0
CD2 A:PHE171 4.3 40.5 1.0
C A:PHE171 4.3 23.1 1.0
CA A:PHE171 4.5 26.2 1.0
HD22 A:LEU187 4.5 33.5 1.0
O A:PHE171 4.5 24.8 1.0
HD11 A:LEU191 4.6 40.0 1.0
C21 A:XCD1001 4.6 20.6 1.0
HD1 A:TYR168 4.6 33.9 1.0
CG A:LEU187 4.6 25.5 1.0
HA A:LEU172 4.6 26.5 1.0
N A:LEU172 4.7 21.7 1.0
H231 A:XCD1001 4.8 26.9 1.0
HA A:PHE171 4.8 31.5 1.0
H A:LEU172 4.9 26.1 1.0
C22 A:XCD1001 4.9 15.4 1.0
HD12 A:LEU191 5.0 40.0 1.0

Fluorine binding site 3 out of 12 in 7kyy

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Fluorine binding site 3 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:21.7
occ:1.00
 F29 A:XCD1001 0.0 21.7 1.0
C26 A:XCD1001 1.3 20.9 1.0
F28 A:XCD1001 2.2 23.1 1.0
F27 A:XCD1001 2.2 25.6 1.0
H301 A:XCD1001 2.3 24.4 1.0
C25 A:XCD1001 2.4 18.7 1.0
HD1 A:TYR168 2.5 33.9 1.0
C30 A:XCD1001 2.7 20.3 1.0
HB2 A:PHE171 2.8 32.3 1.0
HB3 A:PHE171 2.9 32.3 1.0
HD2 A:PHE171 3.1 48.7 1.0
CD1 A:TYR168 3.3 28.2 1.0
CB A:PHE171 3.3 26.9 1.0
HA A:TYR168 3.4 26.6 1.0
HE1 A:TYR168 3.5 34.6 1.0
C24 A:XCD1001 3.7 20.9 1.0
CE1 A:TYR168 3.8 28.8 1.0
CD2 A:PHE171 3.9 40.5 1.0
H241 A:XCD1001 4.0 25.1 1.0
CG A:PHE171 4.1 32.4 1.0
C21 A:XCD1001 4.1 20.6 1.0
O A:TYR168 4.2 26.7 1.0
HE3 A:MET536 4.3 40.9 1.0
CA A:TYR168 4.3 22.1 1.0
H A:LEU172 4.3 26.1 1.0
HD11 A:LEU191 4.3 40.0 1.0
CG A:TYR168 4.4 25.9 1.0
HE2 A:MET536 4.4 40.9 1.0
N A:LEU172 4.5 21.7 1.0
HB3 A:TYR168 4.5 26.9 1.0
CA A:PHE171 4.5 26.2 1.0
HD12 A:LEU191 4.6 40.0 1.0
C A:PHE171 4.6 23.1 1.0
CB A:TYR168 4.6 22.4 1.0
C A:TYR168 4.7 29.1 1.0
CE A:MET536 4.8 34.0 1.0
C23 A:XCD1001 4.8 22.4 1.0
CD1 A:LEU191 4.8 33.2 1.0
HD13 A:LEU191 4.8 40.0 1.0
HB2 A:LEU172 4.9 23.6 1.0
HA A:LEU172 4.9 26.5 1.0
HD21 A:LEU187 4.9 33.5 1.0
C22 A:XCD1001 5.0 15.4 1.0
HG A:CYS175 5.0 44.6 1.0
H A:PHE171 5.0 30.9 1.0

Fluorine binding site 4 out of 12 in 7kyy

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Fluorine binding site 4 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:33.7
occ:1.00
 F27 B:XCD1001 0.0 33.7 1.0
C26 B:XCD1001 1.3 41.3 1.0
F29 B:XCD1001 2.2 35.4 1.0
F28 B:XCD1001 2.2 37.9 1.0
C25 B:XCD1001 2.3 38.1 1.0
HD11 B:LEU191 2.4 44.8 1.0
HD12 B:LEU191 2.8 44.8 1.0
CD1 B:LEU191 2.9 37.3 1.0
H241 B:XCD1001 3.0 38.4 1.0
C24 B:XCD1001 3.1 32.0 1.0
HE1 B:TYR168 3.1 80.2 1.0
HD21 B:LEU187 3.3 44.8 1.0
HD13 B:LEU191 3.3 44.8 1.0
C30 B:XCD1001 3.3 29.9 1.0
HG B:LEU187 3.4 44.3 1.0
H301 B:XCD1001 3.5 36.0 1.0
HD1 B:TYR168 3.5 80.4 1.0
HD23 B:LEU187 3.6 44.8 1.0
CD2 B:LEU187 3.8 37.3 1.0
CE1 B:TYR168 3.8 66.8 1.0
HE1 B:MET536 4.0 59.5 1.0
CD1 B:TYR168 4.0 66.9 1.0
CG B:LEU187 4.1 36.8 1.0
HB2 B:PHE171 4.2 64.1 1.0
HD21 B:LEU191 4.3 47.7 1.0
CG B:LEU191 4.3 32.1 1.0
C23 B:XCD1001 4.3 35.6 1.0
HG B:LEU191 4.5 38.6 1.0
C21 B:XCD1001 4.5 30.7 1.0
HB3 B:PHE171 4.6 64.1 1.0
HD11 B:LEU187 4.6 42.5 1.0
HD22 B:LEU187 4.7 44.8 1.0
CD2 B:LEU191 4.7 39.6 1.0
HA B:PHE188 4.7 32.3 1.0
HE3 B:MET536 4.8 59.5 1.0
CE B:MET536 4.8 49.5 1.0
CB B:PHE171 4.9 53.4 1.0
HD22 B:LEU191 4.9 47.7 1.0
CD1 B:LEU187 4.9 35.4 1.0
C22 B:XCD1001 4.9 26.3 1.0

Fluorine binding site 5 out of 12 in 7kyy

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Fluorine binding site 5 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:37.9
occ:1.00
 F28 B:XCD1001 0.0 37.9 1.0
C26 B:XCD1001 1.3 41.3 1.0
F27 B:XCD1001 2.2 33.7 1.0
F29 B:XCD1001 2.2 35.4 1.0
C25 B:XCD1001 2.3 38.1 1.0
H241 B:XCD1001 2.7 38.4 1.0
C24 B:XCD1001 2.9 32.0 1.0
HB3 B:PHE171 3.0 64.1 1.0
HD23 B:LEU187 3.0 44.8 1.0
HD21 B:LEU187 3.1 44.8 1.0
HB2 B:PHE171 3.1 64.1 1.0
HG B:CYS175 3.4 65.5 1.0
CD2 B:LEU187 3.5 37.3 1.0
C30 B:XCD1001 3.5 29.9 1.0
CB B:PHE171 3.5 53.4 1.0
H301 B:XCD1001 3.7 36.0 1.0
SG B:CYS175 3.8 54.5 1.0
HD22 B:LEU187 4.1 44.8 1.0
C23 B:XCD1001 4.2 35.6 1.0
HG B:LEU187 4.2 44.3 1.0
CG B:PHE171 4.4 61.0 1.0
HD11 B:LEU191 4.4 44.8 1.0
HD1 B:TYR168 4.4 80.4 1.0
C B:PHE171 4.4 46.5 1.0
CG B:LEU187 4.5 36.8 1.0
O B:PHE171 4.6 45.7 1.0
CA B:PHE171 4.6 52.1 1.0
C21 B:XCD1001 4.7 30.7 1.0
HD12 B:LEU191 4.7 44.8 1.0
HE1 B:TYR168 4.8 80.2 1.0
HA B:LEU172 4.8 52.4 1.0
N B:LEU172 4.8 48.8 1.0
H231 B:XCD1001 4.8 42.8 1.0
HD2 B:PHE171 4.9 74.9 1.0
C22 B:XCD1001 4.9 26.3 1.0

Fluorine binding site 6 out of 12 in 7kyy

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Fluorine binding site 6 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:35.4
occ:1.00
 F29 B:XCD1001 0.0 35.4 1.0
C26 B:XCD1001 1.3 41.3 1.0
F27 B:XCD1001 2.2 33.7 1.0
F28 B:XCD1001 2.2 37.9 1.0
H301 B:XCD1001 2.3 36.0 1.0
C25 B:XCD1001 2.4 38.1 1.0
HD1 B:TYR168 2.4 80.4 1.0
HB2 B:PHE171 2.4 64.1 1.0
C30 B:XCD1001 2.7 29.9 1.0
CD1 B:TYR168 3.2 66.9 1.0
CB B:PHE171 3.2 53.4 1.0
HB3 B:PHE171 3.3 64.1 1.0
HD2 B:PHE171 3.4 74.9 1.0
HE1 B:TYR168 3.4 80.2 1.0
C24 B:XCD1001 3.7 32.0 1.0
O B:TYR168 3.7 63.5 1.0
CE1 B:TYR168 3.8 66.8 1.0
CG B:PHE171 3.8 61.0 1.0
CD2 B:PHE171 3.9 62.3 1.0
H241 B:XCD1001 4.0 38.4 1.0
HA B:TYR168 4.0 85.1 1.0
C21 B:XCD1001 4.1 30.7 1.0
H B:LEU172 4.2 58.7 1.0
HD11 B:LEU191 4.2 44.8 1.0
HB3 B:TYR168 4.3 81.9 1.0
N B:LEU172 4.3 48.8 1.0
CG B:TYR168 4.3 66.0 1.0
CA B:PHE171 4.4 52.1 1.0
HE1 B:MET536 4.4 59.5 1.0
C B:PHE171 4.4 46.5 1.0
C B:TYR168 4.5 65.8 1.0
CA B:TYR168 4.6 70.8 1.0
HB2 B:LEU172 4.6 49.7 1.0
CB B:TYR168 4.6 68.2 1.0
H B:PHE171 4.6 63.6 1.0
HD12 B:LEU191 4.7 44.8 1.0
C23 B:XCD1001 4.8 35.6 1.0
HA B:LEU172 4.8 52.4 1.0
CD1 B:LEU191 4.8 37.3 1.0
HD21 B:LEU187 4.8 44.8 1.0
HD13 B:LEU191 4.9 44.8 1.0
HE3 B:MET536 4.9 59.5 1.0
HD23 B:LEU187 4.9 44.8 1.0
C22 B:XCD1001 4.9 26.3 1.0
HG B:CYS175 4.9 65.5 1.0
CD1 B:PHE171 5.0 48.9 1.0
CE2 B:PHE171 5.0 69.8 1.0
N B:PHE171 5.0 52.9 1.0

Fluorine binding site 7 out of 12 in 7kyy

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Fluorine binding site 7 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:31.2
occ:1.00
 F27 C:XCD1001 0.0 31.2 1.0
C26 C:XCD1001 1.3 31.9 1.0
F29 C:XCD1001 2.2 29.9 1.0
F28 C:XCD1001 2.2 33.1 1.0
C25 C:XCD1001 2.4 32.4 1.0
HD21 C:LEU187 2.4 47.9 1.0
HD11 C:LEU191 2.6 48.0 1.0
H241 C:XCD1001 2.8 39.6 1.0
C24 C:XCD1001 2.9 32.9 1.0
HD12 C:LEU191 3.1 48.0 1.0
CD1 C:LEU191 3.2 39.9 1.0
CD2 C:LEU187 3.2 40.2 1.0
HG C:LEU187 3.2 47.0 1.0
HD23 C:LEU187 3.3 47.9 1.0
C30 C:XCD1001 3.5 28.4 1.0
HD13 C:LEU191 3.5 48.0 1.0
H301 C:XCD1001 3.7 34.1 1.0
CG C:LEU187 3.7 39.5 1.0
HE1 C:TYR168 3.9 52.9 1.0
HD22 C:LEU187 4.0 47.9 1.0
HD11 C:LEU187 4.1 50.7 1.0
HD2 C:PHE171 4.1 62.7 1.0
HD1 C:TYR168 4.1 45.4 1.0
HB3 C:PHE171 4.2 48.7 1.0
C23 C:XCD1001 4.3 27.7 1.0
CD1 C:LEU187 4.5 42.2 1.0
CG C:LEU191 4.6 37.1 1.0
HG C:LEU191 4.6 44.1 1.0
CE1 C:TYR168 4.6 44.0 1.0
HB2 C:PHE171 4.6 48.7 1.0
C21 C:XCD1001 4.7 31.0 1.0
CD1 C:TYR168 4.7 37.7 1.0
HD21 C:LEU191 4.8 47.2 1.0
CB C:PHE171 4.8 40.9 1.0
H231 C:XCD1001 4.9 33.3 1.0
HE3 C:MET536 4.9 46.2 1.0
CD2 C:PHE171 4.9 52.2 1.0
HB3 C:LEU187 4.9 46.7 1.0
HA C:PHE188 4.9 37.8 1.0
C22 C:XCD1001 5.0 29.4 1.0
HE2 C:MET536 5.0 46.2 1.0
HD12 C:LEU187 5.0 50.7 1.0

Fluorine binding site 8 out of 12 in 7kyy

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Fluorine binding site 8 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:33.1
occ:1.00
 F28 C:XCD1001 0.0 33.1 1.0
C26 C:XCD1001 1.3 31.9 1.0
F29 C:XCD1001 2.2 29.9 1.0
F27 C:XCD1001 2.2 31.2 1.0
C25 C:XCD1001 2.3 32.4 1.0
HB3 C:PHE171 2.5 48.7 1.0
H241 C:XCD1001 2.8 39.6 1.0
C24 C:XCD1001 2.9 32.9 1.0
HD21 C:LEU187 3.0 47.9 1.0
CB C:PHE171 3.3 40.9 1.0
C30 C:XCD1001 3.3 28.4 1.0
HB2 C:PHE171 3.3 48.7 1.0
HG C:CYS175 3.4 59.0 1.0
HD23 C:LEU187 3.4 47.9 1.0
H301 C:XCD1001 3.5 34.1 1.0
SG C:CYS175 3.5 49.1 1.0
CD2 C:LEU187 3.7 40.2 1.0
HD2 C:PHE171 3.8 62.7 1.0
O C:PHE171 4.0 41.0 1.0
C C:PHE171 4.0 40.0 1.0
C23 C:XCD1001 4.2 27.7 1.0
HD22 C:LEU187 4.2 47.9 1.0
CA C:PHE171 4.2 41.6 1.0
CG C:PHE171 4.3 49.2 1.0
HA C:LEU172 4.3 44.7 1.0
CD2 C:PHE171 4.4 52.2 1.0
N C:LEU172 4.5 37.8 1.0
C21 C:XCD1001 4.5 31.0 1.0
HA C:PHE171 4.6 49.6 1.0
HD1 C:TYR168 4.6 45.4 1.0
HG C:LEU187 4.7 47.0 1.0
HB2 C:CYS175 4.8 47.6 1.0
HD11 C:LEU191 4.8 48.0 1.0
C22 C:XCD1001 4.8 29.4 1.0
H231 C:XCD1001 4.8 33.3 1.0
H C:LEU172 4.8 45.0 1.0
CG C:LEU187 4.8 39.5 1.0
CB C:CYS175 4.9 40.0 1.0
CA C:LEU172 4.9 37.2 1.0

Fluorine binding site 9 out of 12 in 7kyy

Go back to Fluorine Binding Sites List in 7kyy
Fluorine binding site 9 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:29.9
occ:1.00
 F29 C:XCD1001 0.0 29.9 1.0
C26 C:XCD1001 1.3 31.9 1.0
F28 C:XCD1001 2.2 33.1 1.0
F27 C:XCD1001 2.2 31.2 1.0
C25 C:XCD1001 2.3 32.4 1.0
H301 C:XCD1001 2.4 34.1 1.0
HD1 C:TYR168 2.5 45.4 1.0
C30 C:XCD1001 2.7 28.4 1.0
HB2 C:PHE171 2.8 48.7 1.0
HB3 C:PHE171 3.0 48.7 1.0
HD2 C:PHE171 3.1 62.7 1.0
CD1 C:TYR168 3.3 37.7 1.0
CB C:PHE171 3.4 40.9 1.0
HE1 C:TYR168 3.5 52.9 1.0
HA C:TYR168 3.5 43.0 1.0
C24 C:XCD1001 3.6 32.9 1.0
CE1 C:TYR168 3.8 44.0 1.0
CD2 C:PHE171 3.9 52.2 1.0
H241 C:XCD1001 3.9 39.6 1.0
C21 C:XCD1001 4.1 31.0 1.0
CG C:PHE171 4.1 49.2 1.0
O C:TYR168 4.3 39.3 1.0
HD21 C:LEU187 4.3 47.9 1.0
HD11 C:LEU191 4.3 48.0 1.0
HE2 C:MET536 4.3 46.2 1.0
CA C:TYR168 4.4 35.8 1.0
HE3 C:MET536 4.4 46.2 1.0
CG C:TYR168 4.4 38.6 1.0
HD12 C:LEU191 4.5 48.0 1.0
HB3 C:TYR168 4.5 48.2 1.0
HD13 C:LEU191 4.6 48.0 1.0
CA C:PHE171 4.6 41.6 1.0
C C:PHE171 4.6 40.0 1.0
H C:LEU172 4.7 45.0 1.0
N C:LEU172 4.7 37.8 1.0
CD1 C:LEU191 4.7 39.9 1.0
CB C:TYR168 4.7 40.1 1.0
C23 C:XCD1001 4.8 27.7 1.0
CE C:MET536 4.8 38.5 1.0
HB2 C:LEU172 4.8 40.5 1.0
C C:TYR168 4.8 42.5 1.0
C22 C:XCD1001 4.9 29.4 1.0
HA C:LEU172 5.0 44.7 1.0

Fluorine binding site 10 out of 12 in 7kyy

Go back to Fluorine Binding Sites List in 7kyy
Fluorine binding site 10 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-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 DSM697 (3-Methyl-N-(1-(5- Methylisoxazol-3-Yl)Ethyl)-4-(6-(Trifluoromethyl)-1H-Indol-3-Yl)-1H- Pyrrole-2-Carboxamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1001

b:36.2
occ:1.00
 F27 D:XCD1001 0.0 36.2 1.0
C26 D:XCD1001 1.3 36.6 1.0
F28 D:XCD1001 2.2 42.0 1.0
F29 D:XCD1001 2.2 35.8 1.0
C25 D:XCD1001 2.3 33.4 1.0
HD11 D:LEU191 2.5 39.2 1.0
H241 D:XCD1001 2.7 32.6 1.0
C24 D:XCD1001 2.9 27.1 1.0
HD21 D:LEU187 3.0 43.2 1.0
HD12 D:LEU191 3.1 39.2 1.0
HG D:LEU187 3.1 42.0 1.0
CD1 D:LEU191 3.2 32.6 1.0
C30 D:XCD1001 3.4 28.3 1.0
HD23 D:LEU187 3.5 43.2 1.0
HD13 D:LEU191 3.5 39.2 1.0
CD2 D:LEU187 3.5 35.9 1.0
H301 D:XCD1001 3.7 34.0 1.0
CG D:LEU187 3.8 35.0 1.0
HE1 D:TYR168 3.8 60.8 1.0
HD2 D:PHE171 3.9 65.8 1.0
HD11 D:LEU187 4.1 39.2 1.0
HD1 D:TYR168 4.1 60.1 1.0
C23 D:XCD1001 4.2 29.4 1.0
HB3 D:PHE171 4.3 61.0 1.0
CG D:LEU191 4.4 28.9 1.0
HG D:LEU191 4.5 34.8 1.0
HD22 D:LEU187 4.5 43.2 1.0
CD1 D:LEU187 4.5 33.0 1.0
CE1 D:TYR168 4.5 50.6 1.0
HD21 D:LEU191 4.6 44.0 1.0
C21 D:XCD1001 4.6 27.8 1.0
CD1 D:TYR168 4.7 50.0 1.0
CD2 D:PHE171 4.8 54.8 1.0
H231 D:XCD1001 4.8 35.3 1.0
HD12 D:LEU187 4.8 39.2 1.0
HA D:PHE188 4.9 29.5 1.0
HB3 D:LEU187 4.9 38.1 1.0
HB2 D:PHE171 4.9 61.0 1.0
C22 D:XCD1001 4.9 22.1 1.0
HE2 D:MET536 4.9 48.1 1.0
CD2 D:LEU191 5.0 36.6 1.0
CB D:LEU187 5.0 32.1 1.0
HE3 D:MET536 5.0 48.1 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 08:39:14 2024

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