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Bromine in PDB 5fi8: Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine)

Enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine)

All present enzymatic activity of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine):
1.3.5.2;

Protein crystallography data

The structure of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine), PDB code: 5fi8 was solved by X.Deng, S.Kokkonda, D.Tomchick, M.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.50 / 2.32
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 86.147, 86.147, 139.053, 90.00, 90.00, 120.00
R / Rfree (%) 18 / 22.2

Other elements in 5fi8:

The structure of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine) also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine) (pdb code 5fi8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine), PDB code: 5fi8:

Bromine binding site 1 out of 1 in 5fi8

Go back to Bromine Binding Sites List in 5fi8
Bromine binding site 1 out of 1 in the Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Plasmodium Falciparum Dihydroorotate Dehydrogenase Bounded with DSM422 (Tetrahydro-2-Naphthyl and 2- Indanyl Triazolopyrimidine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1001

b:23.0
occ:1.00
 BR1 A:5Y51001 0.0 23.0 1.0
C17 A:5Y51001 1.9 30.9 1.0
HG A:CYS233 2.8 35.4 1.0
C16 A:5Y51001 2.8 20.1 1.0
C18 A:5Y51001 2.9 17.3 1.0
H16 A:5Y51001 2.9 24.1 1.0
H18 A:5Y51001 3.0 20.8 1.0
HG12 A:ILE237 3.0 23.5 1.0
HD23 A:LEU189 3.1 21.9 1.0
HA A:LEU189 3.2 37.3 1.0
HG13 A:ILE237 3.2 23.5 1.0
HD11 A:LEU197 3.3 20.6 1.0
HA3 A:GLY192 3.4 22.6 1.0
HD12 A:LEU197 3.4 20.6 1.0
SG A:CYS233 3.5 29.5 1.0
CG1 A:ILE237 3.5 19.6 1.0
HD11 A:ILE237 3.6 38.7 1.0
CD1 A:LEU197 3.7 17.2 1.0
O A:PHE188 3.7 17.5 1.0
HE1 A:PHE227 3.8 30.1 1.0
HD13 A:LEU197 3.9 20.6 1.0
CD2 A:LEU189 4.0 18.3 1.0
CA A:LEU189 4.1 31.1 1.0
CD1 A:ILE237 4.1 32.3 1.0
C15 A:5Y51001 4.2 18.4 1.0
C4 A:5Y51001 4.2 18.8 1.0
H A:GLY192 4.2 22.8 1.0
CA A:GLY192 4.2 18.8 1.0
C A:PHE188 4.3 26.6 1.0
HB2 A:SER236 4.4 21.6 1.0
HD22 A:LEU189 4.4 21.9 1.0
N A:LEU189 4.4 17.6 1.0
HD21 A:LEU189 4.4 21.9 1.0
HB3 A:PHE188 4.4 35.8 1.0
HA2 A:GLY192 4.5 22.6 1.0
HA A:ILE237 4.5 15.9 1.0
N A:GLY192 4.6 19.0 1.0
HD13 A:ILE237 4.6 38.7 1.0
C5 A:5Y51001 4.7 22.8 1.0
HB3 A:SER236 4.7 21.6 1.0
O A:LEU189 4.7 23.2 1.0
CE1 A:PHE227 4.7 25.1 1.0
HD12 A:ILE237 4.8 38.7 1.0
HB2 A:CYS233 4.8 50.8 1.0
CB A:ILE237 4.8 15.4 1.0
C A:LEU189 4.8 20.3 1.0
HD11 A:LEU240 4.9 22.9 1.0
H A:ILE237 4.9 23.8 1.0
HG A:LEU189 4.9 27.7 1.0
CG A:LEU189 4.9 23.1 1.0
N A:ILE237 4.9 19.8 1.0
CB A:CYS233 4.9 42.3 1.0
H15 A:5Y51001 5.0 22.1 1.0
O A:CYS233 5.0 35.1 1.0
H A:LEU189 5.0 21.1 1.0
CA A:ILE237 5.0 13.2 1.0

Reference:

S.Kokkonda, X.Deng, K.L.White, J.M.Coteron, M.Marco, L.De Las Heras, J.White, F.El Mazouni, D.R.Tomchick, K.Manjalanagara, K.R.Rudra, G.Chen, J.Morizzi, E.Ryan, W.Kaminsky, D.Leroy, M.S.Martinez-Martinez, M.B.Jimenez-Diaz, S.F.Bazaga, I.Angulo-Barturen, D.Waterson, J.N.Burrows, D.Matthews, S.A.Charman, M.A.Phillips, P.K.Rathod. Tetrahydro-2-Naphthyl and 2-Indanyl Triazolopyrimidines Targeting Plasmodium Falciparum Dihydroorotate Dehydrogenase Display Potent and Selective Antimalarial Activity. J.Med.Chem. V. 59 5416 2016.
ISSN: ISSN 0022-2623
PubMed: 27127993
DOI: 10.1021/ACS.JMEDCHEM.6B00275
Page generated: Wed Jul 10 23:41:25 2024

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