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Fluorine in PDB 6vty: Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483

Enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483:
1.3.5.2;

Protein crystallography data

The structure of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483, PDB code: 6vty was solved by X.Deng, M.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.03 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.088, 97.521, 186.252, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 19.4

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 DSM483 (pdb code 6vty). 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 DSM483, PDB code: 6vty:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6vty

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Fluorine binding site 1 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:28.5
occ:1.00
F1 A:RLA1001 0.0 28.5 1.0
C7 A:RLA1001 1.3 27.3 1.0
F2 A:RLA1001 2.1 31.1 1.0
F3 A:RLA1001 2.2 31.5 1.0
H21 A:RLA1001 2.3 21.3 1.0
C1 A:RLA1001 2.3 22.4 1.0
HD1 A:TYR168 2.6 25.6 1.0
C2 A:RLA1001 2.6 17.7 1.0
HE1 A:MET536 2.8 67.4 1.0
HD2 A:PHE171 3.0 48.7 1.0
HB2 A:PHE171 3.2 26.5 1.0
HB3 A:PHE171 3.3 26.5 1.0
HE1 A:TYR168 3.3 34.9 1.0
CD1 A:TYR168 3.4 21.3 1.0
HE2 A:MET536 3.5 67.4 1.0
CE A:MET536 3.6 56.1 1.0
C6 A:RLA1001 3.6 19.9 1.0
HD12 A:LEU191 3.6 31.3 1.0
CB A:PHE171 3.7 22.1 1.0
CE1 A:TYR168 3.7 29.1 1.0
CD2 A:PHE171 3.8 40.6 1.0
HD11 A:LEU191 3.8 31.3 1.0
H61 A:RLA1001 3.9 23.8 1.0
C3 A:RLA1001 4.0 19.8 1.0
CD1 A:LEU191 4.1 26.1 1.0
HA A:TYR168 4.1 23.7 1.0
HD13 A:LEU191 4.2 31.3 1.0
CG A:PHE171 4.2 28.5 1.0
HE3 A:MET536 4.3 67.4 1.0
SD A:MET536 4.4 53.8 1.0
HD21 A:LEU187 4.4 42.0 1.0
CG A:TYR168 4.5 22.9 1.0
H31 A:RLA1001 4.6 23.8 1.0
HD23 A:LEU187 4.6 42.0 1.0
HG A:LEU187 4.6 28.8 1.0
HB3 A:TYR168 4.6 25.3 1.0
C5 A:RLA1001 4.7 18.5 1.0
HG A:CYS175 4.7 32.9 1.0
O A:TYR168 4.8 19.3 1.0
C4 A:RLA1001 4.9 16.2 1.0
CA A:TYR168 4.9 19.7 1.0
CE2 A:PHE171 4.9 47.9 1.0
CD2 A:LEU187 4.9 35.0 1.0
CB A:TYR168 4.9 21.1 1.0
CA A:PHE171 5.0 24.2 1.0

Fluorine binding site 2 out of 12 in 6vty

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Fluorine binding site 2 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:31.1
occ:1.00
F2 A:RLA1001 0.0 31.1 1.0
C7 A:RLA1001 1.3 27.3 1.0
F1 A:RLA1001 2.1 28.5 1.0
F3 A:RLA1001 2.2 31.5 1.0
C1 A:RLA1001 2.3 22.4 1.0
HB3 A:PHE171 2.6 26.5 1.0
HD23 A:LEU187 2.9 42.0 1.0
HG A:CYS175 2.9 32.9 1.0
HD21 A:LEU187 3.0 42.0 1.0
C6 A:RLA1001 3.1 19.9 1.0
H61 A:RLA1001 3.1 23.8 1.0
C2 A:RLA1001 3.3 17.7 1.0
CD2 A:LEU187 3.4 35.0 1.0
CB A:PHE171 3.4 22.1 1.0
H21 A:RLA1001 3.4 21.3 1.0
HB2 A:PHE171 3.5 26.5 1.0
SG A:CYS175 3.7 27.4 1.0
HG A:LEU187 3.9 28.8 1.0
HD2 A:PHE171 3.9 48.7 1.0
HD22 A:LEU187 4.1 42.0 1.0
CG A:PHE171 4.1 28.5 1.0
CG A:LEU187 4.3 24.0 1.0
CD2 A:PHE171 4.3 40.6 1.0
C5 A:RLA1001 4.4 18.5 1.0
C A:PHE171 4.4 22.3 1.0
HD11 A:LEU191 4.4 31.3 1.0
O A:PHE171 4.4 24.4 1.0
HE1 A:MET536 4.5 67.4 1.0
CA A:PHE171 4.5 24.2 1.0
C3 A:RLA1001 4.5 19.8 1.0
HD1 A:TYR168 4.6 25.6 1.0
HD12 A:LEU191 4.7 31.3 1.0
HA A:PHE171 4.8 29.0 1.0
HA A:LEU172 4.8 20.7 1.0
N A:LEU172 4.8 18.8 1.0
HB3 A:LEU187 4.9 25.3 1.0
C4 A:RLA1001 4.9 16.2 1.0

Fluorine binding site 3 out of 12 in 6vty

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Fluorine binding site 3 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:31.5
occ:1.00
F3 A:RLA1001 0.0 31.5 1.0
C7 A:RLA1001 1.3 27.3 1.0
F1 A:RLA1001 2.2 28.5 1.0
F2 A:RLA1001 2.2 31.1 1.0
C1 A:RLA1001 2.4 22.4 1.0
HG A:LEU187 2.5 28.8 1.0
HD12 A:LEU191 2.6 31.3 1.0
H61 A:RLA1001 2.7 23.8 1.0
HD11 A:LEU191 2.8 31.3 1.0
C6 A:RLA1001 2.9 19.9 1.0
HD21 A:LEU187 3.0 42.0 1.0
HD23 A:LEU187 3.0 42.0 1.0
CD1 A:LEU191 3.1 26.1 1.0
CD2 A:LEU187 3.2 35.0 1.0
CG A:LEU187 3.3 24.0 1.0
HE1 A:MET536 3.3 67.4 1.0
C2 A:RLA1001 3.5 17.7 1.0
HD13 A:LEU191 3.7 31.3 1.0
H21 A:RLA1001 3.8 21.3 1.0
HA A:PHE188 3.8 22.7 1.0
HD11 A:LEU187 4.0 36.4 1.0
HG A:LEU191 4.1 36.1 1.0
HB3 A:LEU187 4.2 25.3 1.0
HD22 A:LEU187 4.2 42.0 1.0
CE A:MET536 4.2 56.1 1.0
CD1 A:LEU187 4.2 30.4 1.0
C5 A:RLA1001 4.2 18.5 1.0
CG A:LEU191 4.3 30.1 1.0
HE1 A:TYR168 4.3 34.9 1.0
N A:PHE188 4.3 21.3 1.0
CB A:LEU187 4.3 21.1 1.0
HE2 A:MET536 4.4 67.4 1.0
HG A:CYS175 4.4 32.9 1.0
C A:LEU187 4.4 26.2 1.0
CA A:PHE188 4.5 18.9 1.0
HB3 A:PHE171 4.5 26.5 1.0
O A:LEU187 4.5 20.8 1.0
HD1 A:TYR168 4.5 25.6 1.0
HB2 A:PHE188 4.5 19.1 1.0
HD12 A:LEU187 4.5 36.4 1.0
H A:PHE188 4.6 25.6 1.0
HD2 A:PHE171 4.6 48.7 1.0
HE3 A:MET536 4.6 67.4 1.0
C3 A:RLA1001 4.7 19.8 1.0
HD2 A:PHE188 4.8 39.2 1.0
H51 A:RLA1001 4.9 22.2 1.0
HB2 A:LEU191 4.9 28.2 1.0
C4 A:RLA1001 5.0 16.2 1.0

Fluorine binding site 4 out of 12 in 6vty

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Fluorine binding site 4 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:40.3
occ:1.00
F1 B:RLA1001 0.0 40.3 1.0
C7 B:RLA1001 1.3 33.3 1.0
F3 B:RLA1001 2.1 36.6 1.0
F2 B:RLA1001 2.3 35.5 1.0
C1 B:RLA1001 2.3 29.2 1.0
H21 B:RLA1001 2.3 35.2 1.0
HD1 B:TYR168 2.5 49.7 1.0
C2 B:RLA1001 2.7 29.4 1.0
HE1 B:TYR168 3.2 66.0 1.0
HD2 B:PHE171 3.3 78.4 1.0
CD1 B:TYR168 3.3 41.4 1.0
HB3 B:PHE171 3.4 49.1 1.0
HB2 B:PHE171 3.5 49.1 1.0
HD12 B:LEU191 3.5 51.0 1.0
CE1 B:TYR168 3.6 55.0 1.0
C6 B:RLA1001 3.6 27.2 1.0
HE3 B:MET536 3.7 72.0 1.0
HD11 B:LEU191 3.7 51.0 1.0
HE1 B:MET536 3.8 72.0 1.0
CB B:PHE171 3.9 41.0 1.0
H61 B:RLA1001 4.0 32.6 1.0
CD1 B:LEU191 4.0 42.5 1.0
CD2 B:PHE171 4.0 65.3 1.0
C3 B:RLA1001 4.1 31.4 1.0
CE B:MET536 4.1 60.0 1.0
HD13 B:LEU191 4.2 51.0 1.0
HA B:TYR168 4.2 46.7 1.0
HE2 B:MET536 4.4 72.0 1.0
CG B:PHE171 4.4 53.4 1.0
CG B:TYR168 4.5 42.0 1.0
HD21 B:LEU187 4.6 45.5 1.0
HB3 B:TYR168 4.6 45.3 1.0
H31 B:RLA1001 4.6 37.7 1.0
HG B:CYS175 4.7 52.7 1.0
HG B:LEU187 4.7 39.1 1.0
C5 B:RLA1001 4.7 26.4 1.0
HD23 B:LEU187 4.8 45.5 1.0
O B:TYR168 4.9 38.4 1.0
C4 B:RLA1001 4.9 28.7 1.0
CB B:TYR168 4.9 37.8 1.0
CZ B:TYR168 4.9 52.2 1.0
CA B:TYR168 5.0 39.0 1.0

Fluorine binding site 5 out of 12 in 6vty

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Fluorine binding site 5 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:35.5
occ:1.00
F2 B:RLA1001 0.0 35.5 1.0
C7 B:RLA1001 1.4 33.3 1.0
F3 B:RLA1001 2.1 36.6 1.0
F1 B:RLA1001 2.3 40.3 1.0
C1 B:RLA1001 2.3 29.2 1.0
HB3 B:PHE171 2.6 49.1 1.0
HG B:CYS175 2.7 52.7 1.0
C6 B:RLA1001 3.1 27.2 1.0
H61 B:RLA1001 3.1 32.6 1.0
HD23 B:LEU187 3.2 45.5 1.0
C2 B:RLA1001 3.2 29.4 1.0
SG B:CYS175 3.3 43.9 1.0
H21 B:RLA1001 3.3 35.2 1.0
HD21 B:LEU187 3.3 45.5 1.0
CB B:PHE171 3.5 41.0 1.0
HB2 B:PHE171 3.7 49.1 1.0
CD2 B:LEU187 3.7 37.9 1.0
HD2 B:PHE171 4.2 78.4 1.0
HG B:LEU187 4.2 39.1 1.0
C B:PHE171 4.3 40.0 1.0
O B:PHE171 4.3 39.5 1.0
CG B:PHE171 4.3 53.4 1.0
C5 B:RLA1001 4.4 26.4 1.0
C3 B:RLA1001 4.4 31.4 1.0
HD22 B:LEU187 4.4 45.5 1.0
CA B:PHE171 4.5 41.7 1.0
HD1 B:TYR168 4.5 49.7 1.0
CD2 B:PHE171 4.5 65.3 1.0
HD11 B:LEU191 4.6 51.0 1.0
CG B:LEU187 4.6 32.6 1.0
HA B:LEU172 4.7 43.3 1.0
N B:LEU172 4.7 37.5 1.0
HB2 B:CYS175 4.8 46.3 1.0
HA B:PHE171 4.8 50.0 1.0
CB B:CYS175 4.8 38.6 1.0
C4 B:RLA1001 4.8 28.7 1.0
HD12 B:LEU191 4.9 51.0 1.0

Fluorine binding site 6 out of 12 in 6vty

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Fluorine binding site 6 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1001

b:36.6
occ:1.00
F3 B:RLA1001 0.0 36.6 1.0
C7 B:RLA1001 1.3 33.3 1.0
F1 B:RLA1001 2.1 40.3 1.0
F2 B:RLA1001 2.1 35.5 1.0
C1 B:RLA1001 2.4 29.2 1.0
HG B:LEU187 2.6 39.1 1.0
H61 B:RLA1001 2.7 32.6 1.0
HD11 B:LEU191 2.8 51.0 1.0
HD21 B:LEU187 2.8 45.5 1.0
HD12 B:LEU191 2.9 51.0 1.0
HD23 B:LEU187 2.9 45.5 1.0
C6 B:RLA1001 2.9 27.2 1.0
CD2 B:LEU187 3.2 37.9 1.0
CD1 B:LEU191 3.3 42.5 1.0
CG B:LEU187 3.3 32.6 1.0
C2 B:RLA1001 3.6 29.4 1.0
H21 B:RLA1001 3.8 35.2 1.0
HD13 B:LEU191 3.9 51.0 1.0
HG B:CYS175 4.0 52.7 1.0
HA B:PHE188 4.1 32.8 1.0
HG B:LEU191 4.1 46.0 1.0
HD22 B:LEU187 4.1 45.5 1.0
HD11 B:LEU187 4.1 45.3 1.0
HB3 B:LEU187 4.3 39.2 1.0
C5 B:RLA1001 4.3 26.4 1.0
CD1 B:LEU187 4.3 37.8 1.0
HE1 B:TYR168 4.3 66.0 1.0
CG B:LEU191 4.4 38.3 1.0
HB3 B:PHE171 4.4 49.1 1.0
CB B:LEU187 4.4 32.7 1.0
N B:PHE188 4.5 29.9 1.0
HD1 B:TYR168 4.5 49.7 1.0
C B:LEU187 4.6 42.3 1.0
H B:PHE188 4.6 35.9 1.0
HD12 B:LEU187 4.7 45.3 1.0
O B:LEU187 4.7 30.6 1.0
HD2 B:PHE171 4.7 78.4 1.0
CA B:PHE188 4.7 27.3 1.0
HE1 B:MET536 4.8 72.0 1.0
C3 B:RLA1001 4.8 31.4 1.0
HB2 B:PHE188 4.9 31.2 1.0
H51 B:RLA1001 4.9 31.7 1.0
SG B:CYS175 4.9 43.9 1.0
HD21 B:LEU191 5.0 50.8 1.0

Fluorine binding site 7 out of 12 in 6vty

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Fluorine binding site 7 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:30.9
occ:1.00
F1 C:RLA1001 0.0 30.9 1.0
C7 C:RLA1001 1.3 33.1 1.0
F2 C:RLA1001 2.2 36.6 1.0
F3 C:RLA1001 2.2 29.0 1.0
H21 C:RLA1001 2.2 20.6 1.0
C1 C:RLA1001 2.3 18.3 1.0
C2 C:RLA1001 2.6 17.2 1.0
HD1 C:TYR168 2.8 75.1 1.0
HB2 C:PHE171 3.1 67.0 1.0
HE1 C:TYR168 3.2 72.7 1.0
HB3 C:PHE171 3.4 67.0 1.0
CD1 C:TYR168 3.5 62.6 1.0
HE3 C:MET536 3.6 56.5 1.0
HD11 C:LEU191 3.6 50.9 1.0
HE2 C:MET536 3.6 56.5 1.0
C6 C:RLA1001 3.6 29.0 1.0
HD12 C:LEU191 3.7 50.9 1.0
CB C:PHE171 3.7 55.8 1.0
CE1 C:TYR168 3.7 60.6 1.0
HD2 C:PHE171 3.9 92.6 1.0
CD1 C:LEU191 3.9 42.4 1.0
H61 C:RLA1001 3.9 34.8 1.0
HD13 C:LEU191 4.0 50.9 1.0
CE C:MET536 4.0 47.1 1.0
C3 C:RLA1001 4.0 22.9 1.0
HE1 C:MET536 4.3 56.5 1.0
CG C:PHE171 4.3 67.5 1.0
CD2 C:PHE171 4.3 77.2 1.0
HA C:TYR168 4.5 64.5 1.0
H31 C:RLA1001 4.6 27.5 1.0
HD21 C:LEU187 4.7 47.5 1.0
O C:TYR168 4.7 44.3 1.0
C5 C:RLA1001 4.7 27.5 1.0
HD23 C:LEU187 4.7 47.5 1.0
CG C:TYR168 4.8 48.6 1.0
C4 C:RLA1001 4.8 19.4 1.0
HG C:LEU187 4.9 41.2 1.0
H C:LEU172 4.9 46.0 1.0
HD2 C:PHE188 4.9 33.7 1.0
CA C:PHE171 5.0 52.1 1.0
N C:LEU172 5.0 38.4 1.0
HB3 C:TYR168 5.0 55.5 1.0

Fluorine binding site 8 out of 12 in 6vty

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Fluorine binding site 8 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:36.6
occ:1.00
F2 C:RLA1001 0.0 36.6 1.0
C7 C:RLA1001 1.3 33.1 1.0
F3 C:RLA1001 2.1 29.0 1.0
F1 C:RLA1001 2.2 30.9 1.0
C1 C:RLA1001 2.3 18.3 1.0
HB3 C:PHE171 2.6 67.0 1.0
C6 C:RLA1001 3.1 29.0 1.0
H61 C:RLA1001 3.1 34.8 1.0
HD23 C:LEU187 3.1 47.5 1.0
HG C:CYS175 3.1 59.9 1.0
C2 C:RLA1001 3.2 17.2 1.0
HB2 C:PHE171 3.3 67.0 1.0
HD21 C:LEU187 3.3 47.5 1.0
H21 C:RLA1001 3.3 20.6 1.0
SG C:CYS175 3.4 49.9 1.0
CB C:PHE171 3.4 55.8 1.0
CD2 C:LEU187 3.6 39.6 1.0
HG C:LEU187 4.2 41.2 1.0
CG C:PHE171 4.2 67.5 1.0
C C:PHE171 4.2 36.5 1.0
O C:PHE171 4.3 47.9 1.0
HD11 C:LEU191 4.3 50.9 1.0
C5 C:RLA1001 4.3 27.5 1.0
HD22 C:LEU187 4.4 47.5 1.0
CA C:PHE171 4.4 52.1 1.0
C3 C:RLA1001 4.5 22.9 1.0
CG C:LEU187 4.5 34.3 1.0
HA C:LEU172 4.6 31.0 1.0
N C:LEU172 4.6 38.4 1.0
HD12 C:LEU191 4.7 50.9 1.0
HD1 C:TYR168 4.8 75.1 1.0
HD2 C:PHE171 4.8 92.6 1.0
C4 C:RLA1001 4.8 19.4 1.0
HA C:PHE171 4.8 62.5 1.0
HD1 C:PHE171 4.9 73.9 1.0
CD2 C:PHE171 4.9 77.2 1.0
H C:LEU172 4.9 46.0 1.0
CD1 C:PHE171 4.9 61.6 1.0
HB2 C:CYS175 4.9 46.2 1.0
CB C:CYS175 4.9 38.5 1.0
CD1 C:LEU191 5.0 42.4 1.0

Fluorine binding site 9 out of 12 in 6vty

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Fluorine binding site 9 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1001

b:29.0
occ:1.00
F3 C:RLA1001 0.0 29.0 1.0
C7 C:RLA1001 1.3 33.1 1.0
F2 C:RLA1001 2.1 36.6 1.0
F1 C:RLA1001 2.2 30.9 1.0
C1 C:RLA1001 2.4 18.3 1.0
HD11 C:LEU191 2.6 50.9 1.0
H61 C:RLA1001 2.6 34.8 1.0
HG C:LEU187 2.7 41.2 1.0
HD12 C:LEU191 2.7 50.9 1.0
C6 C:RLA1001 2.9 29.0 1.0
HD23 C:LEU187 2.9 47.5 1.0
HD21 C:LEU187 3.0 47.5 1.0
CD1 C:LEU191 3.1 42.4 1.0
CD2 C:LEU187 3.2 39.6 1.0
CG C:LEU187 3.4 34.3 1.0
C2 C:RLA1001 3.5 17.2 1.0
HD13 C:LEU191 3.6 50.9 1.0
H21 C:RLA1001 3.8 20.6 1.0
HA C:PHE188 4.0 25.6 1.0
HG C:LEU191 4.1 39.7 1.0
HD11 C:LEU187 4.2 41.1 1.0
HD22 C:LEU187 4.2 47.5 1.0
HB3 C:LEU187 4.2 27.8 1.0
CG C:LEU191 4.2 33.1 1.0
C5 C:RLA1001 4.2 27.5 1.0
HE1 C:TYR168 4.3 72.7 1.0
CD1 C:LEU187 4.4 34.3 1.0
CB C:LEU187 4.4 23.1 1.0
N C:PHE188 4.4 22.1 1.0
HB3 C:PHE171 4.4 67.0 1.0
H C:PHE188 4.5 26.5 1.0
HE2 C:MET536 4.6 56.5 1.0
C C:LEU187 4.6 23.5 1.0
HE3 C:MET536 4.6 56.5 1.0
CA C:PHE188 4.7 21.3 1.0
O C:LEU187 4.7 21.4 1.0
HE1 C:MET536 4.7 56.5 1.0
HB2 C:PHE188 4.7 23.9 1.0
HD2 C:PHE188 4.7 33.7 1.0
C3 C:RLA1001 4.7 22.9 1.0
HD21 C:LEU191 4.7 45.4 1.0
HD1 C:TYR168 4.7 75.1 1.0
HD12 C:LEU187 4.8 41.1 1.0
HB2 C:PHE171 4.8 67.0 1.0
CE C:MET536 4.8 47.1 1.0
H51 C:RLA1001 4.9 33.0 1.0
C4 C:RLA1001 4.9 19.4 1.0
SG C:CYS175 5.0 49.9 1.0

Fluorine binding site 10 out of 12 in 6vty

Go back to Fluorine Binding Sites List in 6vty
Fluorine binding site 10 out of 12 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bound with Inhibitor DSM483


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 DSM483 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1001

b:42.5
occ:1.00
F1 D:RLA1001 0.0 42.5 1.0
C7 D:RLA1001 1.3 34.6 1.0
F3 D:RLA1001 2.2 40.6 1.0
F2 D:RLA1001 2.2 48.0 1.0
H21 D:RLA1001 2.3 38.0 1.0
C1 D:RLA1001 2.4 29.8 1.0
HD1 D:TYR168 2.7 58.6 1.0
C2 D:RLA1001 2.7 31.7 1.0
HD2 D:PHE171 3.0 73.5 1.0
HB2 D:PHE171 3.3 64.1 1.0
HB3 D:PHE171 3.3 64.1 1.0
HE1 D:TYR168 3.5 65.9 1.0
CD1 D:TYR168 3.5 48.8 1.0
C6 D:RLA1001 3.7 24.8 1.0
CB D:PHE171 3.7 53.4 1.0
HD11 D:LEU191 3.7 44.5 1.0
HD12 D:LEU191 3.8 44.5 1.0
CD2 D:PHE171 3.8 61.2 1.0
CE1 D:TYR168 3.9 54.9 1.0
HE1 D:MET536 4.0 44.9 1.0
H61 D:RLA1001 4.0 29.8 1.0
C3 D:RLA1001 4.1 32.3 1.0
CD1 D:LEU191 4.1 37.0 1.0
HE3 D:MET536 4.1 44.9 1.0
HA D:TYR168 4.2 56.9 1.0
HD13 D:LEU191 4.2 44.5 1.0
CG D:PHE171 4.2 52.5 1.0
CE D:MET536 4.5 37.4 1.0
HD21 D:LEU187 4.6 41.1 1.0
H31 D:RLA1001 4.6 38.8 1.0
CG D:TYR168 4.7 46.3 1.0
HD23 D:LEU187 4.7 41.1 1.0
HB3 D:TYR168 4.7 59.4 1.0
O D:TYR168 4.7 44.0 1.0
C5 D:RLA1001 4.8 25.9 1.0
HG D:LEU187 4.9 48.5 1.0
H D:LEU172 4.9 45.4 1.0
C4 D:RLA1001 4.9 24.9 1.0
HG D:CYS175 4.9 69.6 1.0
CA D:TYR168 4.9 47.4 1.0
CE2 D:PHE171 5.0 63.1 1.0

Reference:

S.Kokkonda, X.Deng, K.L.White, F.El Mazouni, J.White, D.M.Shackleford, K.Katneni, F.C.K.Chiu, H.Barker, J.Mclaren, E.Crighton, G.Chen, I.Angulo-Barturen, M.B.Jimenez-Diaz, S.Ferrer, L.H.Valentin, M.S.Martinez-Martinez, M.J.Lafuente-Monasterio, C.R.Kumar, S.P.Shahi, S.Wittlin, D.Waterson, J.N.Burrows, D.Matthews, D.R.Tomchick, P.K.Rathod, M.J.Palmer, S.A.Charman, M.A.Phillips. Lead Optimization of A Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series For the Treatment of Malaria. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32248693
DOI: 10.1021/ACS.JMEDCHEM.0C00311
Page generated: Tue Jul 15 16:50:55 2025

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