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Fluorine in PDB 3w1a: Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives

Enzymatic activity of Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives

All present enzymatic activity of Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives:
1.3.98.1;

Protein crystallography data

The structure of Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives, PDB code: 3w1a was solved by D.K.Inaoka, M.Iida, T.Tabuchi, N.Lee, S.Matsuoka, T.Shiba, K.Sakamoto, S.Suzuki, E.O.Balogun, T.Nara, T.Aoki, M.Inoue, T.Honma, A.Tanaka, S.Harada, K.Kita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.89 / 1.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.240, 71.819, 123.775, 90.00, 90.00, 90.00
R / Rfree (%) 15 / 17.9

Other elements in 3w1a:

The structure of Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives also contains other interesting chemical elements:

Cobalt (Co) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives (pdb code 3w1a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives, PDB code: 3w1a:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3w1a

Go back to Fluorine Binding Sites List in 3w1a
Fluorine binding site 1 out of 2 in the Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:10.5
occ:1.00
F5 A:FOT403 0.0 10.5 1.0
C5 A:FOT403 1.3 9.2 1.0
C6 A:FOT403 2.3 8.5 1.0
C4 A:FOT403 2.4 8.3 1.0
O6 A:FOT403 2.7 8.1 1.0
C41 A:FOT403 2.8 9.5 1.0
O41 A:FOT403 2.9 9.3 1.0
CD2 A:LEU71 3.1 7.7 1.0
SG A:CYS130 3.4 11.7 1.0
C4 A:FMN401 3.4 7.0 1.0
N1 A:FOT403 3.5 7.2 1.0
N3 A:FOT403 3.5 7.5 1.0
O4 A:FMN401 3.6 8.2 1.0
CG A:LEU71 3.7 7.7 1.0
C4A A:FMN401 3.8 6.1 1.0
O42 A:FOT403 3.8 9.0 1.0
N3 A:FMN401 3.9 7.5 1.0
CB A:CYS130 3.9 9.0 1.0
ND2 A:ASN127 4.0 7.8 1.0
C2 A:FOT403 4.0 8.8 1.0
N5 A:FMN401 4.2 7.9 1.0
NZ A:LYS43 4.2 8.6 1.0
CA A:CYS130 4.5 10.0 1.0
C10 A:FMN401 4.5 6.8 1.0
C2 A:FMN401 4.5 7.8 1.0
CB A:SER44 4.6 9.0 1.0
CD1 A:LEU71 4.6 8.5 1.0
N A:LEU71 4.7 7.4 1.0
CA A:LEU71 4.7 6.9 1.0
OG A:SER44 4.8 9.9 1.0
N1 A:FMN401 4.8 7.0 1.0
CB A:LEU71 4.8 6.7 1.0
CE A:LYS43 5.0 8.6 1.0

Fluorine binding site 2 out of 2 in 3w1a

Go back to Fluorine Binding Sites List in 3w1a
Fluorine binding site 2 out of 2 in the Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:11.8
occ:1.00
F5 B:FOT402 0.0 11.8 1.0
C5 B:FOT402 1.3 10.2 1.0
C6 B:FOT402 2.3 10.4 1.0
C4 B:FOT402 2.3 10.9 1.0
O6 B:FOT402 2.7 9.0 1.0
C41 B:FOT402 2.8 11.5 1.0
O42 B:FOT402 2.9 9.8 1.0
CD2 B:LEU71 3.0 10.4 1.0
SG B:CYS130 3.3 15.5 1.0
N1 B:FOT402 3.5 8.6 1.0
N3 B:FOT402 3.6 9.4 1.0
CG B:LEU71 3.6 9.8 1.0
C4 B:FMN401 3.6 8.3 1.0
O4 B:FMN401 3.7 8.8 1.0
CB B:CYS130 3.8 11.4 1.0
O41 B:FOT402 3.8 10.4 1.0
C4A B:FMN401 3.9 8.3 1.0
N3 B:FMN401 3.9 7.7 1.0
ND2 B:ASN127 3.9 9.7 1.0
C2 B:FOT402 4.0 9.4 1.0
N5 B:FMN401 4.2 8.2 1.0
NZ B:LYS43 4.2 9.1 1.0
CA B:CYS130 4.4 12.2 1.0
CD1 B:LEU71 4.5 10.6 1.0
C10 B:FMN401 4.5 8.0 1.0
C2 B:FMN401 4.5 7.4 1.0
CB B:SER44 4.7 8.7 1.0
N B:LEU71 4.7 8.4 1.0
CA B:LEU71 4.8 8.5 1.0
CB B:LEU71 4.8 9.2 1.0
OG B:SER44 4.8 10.1 1.0
N1 B:FMN401 4.8 7.9 1.0

Reference:

D.K.Inaoka, M.Iida, T.Tabuchi, N.Lee, S.Matsuoka, T.Shiba, K.Sakamoto, S.Suzuki, E.O.Balogun, T.Nara, T.Aoki, M.Inoue, T.Honma, A.Tanaka, S.Harada, K.Kita. Structure of Trypanosoma Cruzi Dihydroorotate Dehydrogenase in Complex with 5-Halogenated Orotate Derivatives To Be Published.
Page generated: Sun Dec 13 11:57:28 2020

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