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Bromine in PDB 2wp5: Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)

Enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)

All present enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414):
1.8.1.12;

Protein crystallography data

The structure of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414), PDB code: 2wp5 was solved by M.S.Alphey, S.Patterson, A.H.Fairlamb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.711 / 2.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 100.940, 63.300, 169.410, 90.00, 98.09, 90.00
R / Rfree (%) 16.42 / 21.93

Other elements in 2wp5:

The structure of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414) also contains other interesting chemical elements:

Chlorine (Cl) 8 atoms
Sodium (Na) 6 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414) (pdb code 2wp5). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414), PDB code: 2wp5:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 2wp5

Go back to Bromine Binding Sites List in 2wp5
Bromine binding site 1 out of 4 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1000

b:25.0
occ:1.00
 BRA A:WP51000 0.0 25.0 1.0
CAH A:WP51000 1.9 21.3 1.0
CAQ A:WP51000 2.9 19.6 1.0
CAI A:WP51000 2.9 20.9 1.0
O A:GLY49 3.3 6.1 1.0
CD1 A:LEU17 3.8 2.2 1.0
CE2 A:TYR110 4.0 10.6 1.0
OH A:TYR110 4.0 13.4 1.0
CA A:SER14 4.0 7.1 1.0
C A:GLY49 4.2 5.7 1.0
O A:GLY13 4.2 8.1 1.0
CAR A:WP51000 4.2 19.4 1.0
CAJ A:WP51000 4.2 21.0 1.0
N A:SER14 4.2 7.8 1.0
C A:GLY13 4.2 7.8 1.0
CG2 A:VAL53 4.3 5.2 1.0
CZ A:TYR110 4.3 12.4 1.0
CA A:GLY49 4.3 5.5 1.0
CB A:LEU17 4.4 3.5 1.0
OG A:SER14 4.5 8.6 1.0
CG A:LEU17 4.5 3.8 1.0
CAS A:WP51000 4.7 21.3 1.0
O A:SER14 4.8 6.8 1.0
CD2 A:TYR110 4.9 10.7 1.0
CB A:SER14 4.9 7.2 1.0
C A:SER14 4.9 6.8 1.0
O A:HOH2001 5.0 17.0 1.0

Bromine binding site 2 out of 4 in 2wp5

Go back to Bromine Binding Sites List in 2wp5
Bromine binding site 2 out of 4 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1000

b:31.6
occ:1.00
 BRA B:WP51000 0.0 31.6 1.0
CAH B:WP51000 1.9 27.1 1.0
CAI B:WP51000 2.8 26.2 1.0
CAQ B:WP51000 2.9 25.3 1.0
O B:GLY49 3.3 17.0 1.0
CD1 B:LEU17 3.5 10.3 1.0
CE2 B:TYR110 3.7 29.0 1.0
O B:GLY13 4.0 20.6 1.0
C B:GLY49 4.0 16.4 1.0
CA B:GLY49 4.0 16.8 1.0
CA B:SER14 4.1 21.2 1.0
N B:SER14 4.1 21.0 1.0
CAJ B:WP51000 4.1 25.1 1.0
C B:GLY13 4.2 21.1 1.0
CAR B:WP51000 4.2 24.2 1.0
CG2 B:VAL53 4.2 13.5 1.0
CB B:LEU17 4.3 17.0 1.0
CG B:LEU17 4.3 14.7 1.0
O B:HOH2002 4.4 30.1 1.0
OH B:TYR110 4.4 27.3 1.0
CZ B:TYR110 4.5 29.0 1.0
CD2 B:TYR110 4.5 29.1 1.0
OG B:SER14 4.6 22.8 1.0
CAS B:WP51000 4.7 25.7 1.0
O B:SER14 4.7 21.3 1.0
C B:SER14 4.9 21.1 1.0

Bromine binding site 3 out of 4 in 2wp5

Go back to Bromine Binding Sites List in 2wp5
Bromine binding site 3 out of 4 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1000

b:37.3
occ:1.00
 BRA C:WP51000 0.0 37.3 1.0
CAH C:WP51000 1.9 35.1 1.0
CAQ C:WP51000 2.9 33.5 1.0
CAI C:WP51000 2.9 35.2 1.0
O C:GLY49 3.1 11.3 1.0
CE2 C:TYR110 3.6 28.9 1.0
CD1 C:LEU17 3.8 9.7 1.0
CA C:SER14 3.9 15.2 1.0
O C:GLY13 3.9 16.7 1.0
C C:GLY49 3.9 9.9 1.0
OH C:TYR110 4.0 30.9 1.0
C C:GLY13 4.0 16.2 1.0
N C:SER14 4.1 15.7 1.0
CAR C:WP51000 4.2 34.3 1.0
CA C:GLY49 4.2 9.8 1.0
CAJ C:WP51000 4.2 34.7 1.0
CZ C:TYR110 4.3 31.1 1.0
CG2 C:VAL53 4.3 9.7 1.0
CB C:LEU17 4.4 11.9 1.0
CG C:LEU17 4.6 11.3 1.0
CD2 C:TYR110 4.6 28.4 1.0
OG C:SER14 4.6 15.5 1.0
CAS C:WP51000 4.7 34.7 1.0
CB C:SER14 4.7 15.1 1.0
CA C:GLY13 4.8 15.4 1.0
C C:SER14 4.8 15.6 1.0
O C:SER14 4.9 16.3 1.0

Bromine binding site 4 out of 4 in 2wp5

Go back to Bromine Binding Sites List in 2wp5
Bromine binding site 4 out of 4 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1000

b:22.3
occ:1.00
 BRA D:WP51000 0.0 22.3 1.0
CAH D:WP51000 1.9 20.9 1.0
CAQ D:WP51000 2.8 19.9 1.0
CAI D:WP51000 2.9 20.1 1.0
O D:GLY49 3.1 8.0 1.0
CE2 D:TYR110 3.8 11.4 1.0
CD1 D:LEU17 3.8 2.0 1.0
C D:GLY49 3.8 7.8 1.0
CG2 D:VAL53 4.0 7.4 1.0
CA D:GLY49 4.0 7.8 1.0
O D:GLY13 4.0 8.1 1.0
CA D:SER14 4.1 9.4 1.0
C D:GLY13 4.1 8.5 1.0
CAR D:WP51000 4.1 21.1 1.0
OH D:TYR110 4.1 12.6 1.0
CAJ D:WP51000 4.2 21.5 1.0
N D:SER14 4.3 9.0 1.0
CB D:LEU17 4.4 4.2 1.0
CZ D:TYR110 4.4 11.6 1.0
OG D:SER14 4.4 12.3 1.0
CG D:LEU17 4.5 3.3 1.0
CD2 D:TYR110 4.6 13.9 1.0
CAS D:WP51000 4.7 22.3 1.0
CA D:GLY13 4.7 7.7 1.0
CB D:SER14 4.9 9.3 1.0
C D:SER14 4.9 9.8 1.0
O D:SER14 4.9 10.5 1.0

Reference:

S.Patterson, M.S.Alphey, D.C.Jones, E.J.Shanks, I.P.Street, J.A.Frearson, P.G.Wyatt, I.H.Gilbert, A.H.Fairlamb. Dihydroquinazolines As A Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode By Protein Crystallography. J.Med.Chem. V. 54 6514 2011.
ISSN: ISSN 0022-2623
PubMed: 21851087
DOI: 10.1021/JM200312V
Page generated: Wed Jul 10 18:53:36 2024

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