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Chlorine in PDB 2wpf: Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)

Enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)

All present enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762):
1.8.1.12;

Protein crystallography data

The structure of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762), PDB code: 2wpf 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) 19.89 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 99.820, 62.760, 167.440, 90.00, 98.13, 90.00
R / Rfree (%) 18.5 / 24.7

Other elements in 2wpf:

The structure of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) also contains other interesting chemical elements:

Bromine (Br) 3 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 11;

Binding sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) (pdb code 2wpf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 11 binding sites of Chlorine where determined in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762), PDB code: 2wpf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 11 in 2wpf

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Chlorine binding site 1 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:28.4
occ:1.00
 CL1 A:WPF1000 0.0 28.4 1.0
CAI A:WPF1000 1.7 27.9 1.0
CAS A:WPF1000 2.7 25.3 1.0
CAJ A:WPF1000 2.7 29.0 1.0
O A:GLY49 3.3 17.6 1.0
CD1 A:LEU17 3.8 17.1 1.0
OH A:TYR110 3.8 31.7 1.0
CA A:SER14 3.8 14.6 1.0
CE2 A:TYR110 3.9 23.5 1.0
CAT A:WPF1000 4.0 26.0 1.0
CA A:GLY49 4.0 15.0 1.0
CAK A:WPF1000 4.0 30.6 1.0
C A:GLY49 4.0 15.2 1.0
CG2 A:VAL53 4.1 16.4 1.0
O A:GLY13 4.1 16.1 1.0
N A:SER14 4.2 14.4 1.0
C A:GLY13 4.2 15.0 1.0
CZ A:TYR110 4.3 32.9 1.0
OG A:SER14 4.3 17.2 1.0
CAU A:WPF1000 4.5 30.5 1.0
O A:HOH2017 4.5 32.4 1.0
CB A:SER14 4.6 14.8 1.0
CB A:LEU17 4.6 15.2 1.0
CG A:LEU17 4.7 17.3 1.0
SG A:CYS52 4.7 22.1 0.5
C A:SER14 4.9 14.6 1.0
O A:SER14 4.9 12.8 1.0
CD2 A:TYR110 5.0 21.6 1.0

Chlorine binding site 2 out of 11 in 2wpf

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Chlorine binding site 2 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1489

b:17.4
occ:1.00
 O A:HOH2071 3.0 29.6 1.0
N A:TRP92 3.4 18.5 1.0
OD1 A:ASN91 3.6 25.5 1.0
N A:LYS93 3.6 19.6 1.0
NZ A:LYS93 3.8 32.7 1.0
CB A:TRP92 3.8 17.7 1.0
CD A:PRO187 4.0 19.5 1.0
CA A:ASN91 4.0 19.9 1.0
C A:ASN91 4.0 19.5 1.0
NZ A:LYS89 4.0 40.3 1.0
CA A:TRP92 4.1 17.8 1.0
CG A:PRO187 4.1 17.5 1.0
CG A:LYS93 4.1 24.2 1.0
CG A:ASN91 4.2 21.0 1.0
O A:ALA90 4.2 18.4 1.0
CE A:LYS89 4.3 38.6 1.0
C A:TRP92 4.4 17.7 1.0
CB A:LYS93 4.4 21.0 1.0
CA A:LYS93 4.7 19.7 1.0
CB A:ASN91 4.7 20.6 1.0
CD A:LYS93 4.7 25.3 1.0
CE A:LYS93 4.8 31.2 1.0
O A:HOH2172 4.8 23.5 1.0
CG A:TRP92 4.9 16.7 1.0
ND2 A:ASN91 4.9 22.2 1.0

Chlorine binding site 3 out of 11 in 2wpf

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Chlorine binding site 3 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1490

b:19.3
occ:1.00
 O A:HOH2204 3.0 18.9 1.0
N A:ARG222 3.4 19.5 1.0
CD1 A:TYR221 3.6 23.1 1.0
CG A:ARG222 3.7 29.2 1.0
CA A:GLY195 3.8 13.9 1.0
O A:HOH2206 3.8 29.3 1.0
CG2 A:ILE285 3.9 17.6 1.0
N A:GLY195 4.0 15.0 1.0
CD A:ARG222 4.0 36.0 1.0
CA A:TYR221 4.0 17.7 1.0
NE A:ARG222 4.0 42.9 1.0
CB A:ARG222 4.1 23.4 1.0
O A:HOH2164 4.1 40.1 1.0
OD1 A:ASN254 4.2 27.4 1.0
C A:TYR221 4.2 18.2 1.0
CE1 A:TYR221 4.3 24.2 1.0
CA A:ARG222 4.3 24.0 1.0
CG1 A:VAL194 4.4 13.6 1.0
CG A:TYR221 4.6 20.7 1.0
C A:GLY195 4.6 13.4 1.0
CB A:ILE285 4.6 17.7 1.0
N A:GLY196 4.6 14.2 1.0
C A:VAL194 4.7 13.5 1.0
O A:CYS220 4.7 15.4 1.0
CB A:TYR221 4.7 17.9 1.0

Chlorine binding site 4 out of 11 in 2wpf

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Chlorine binding site 4 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1491

b:27.4
occ:1.00
 O A:HOH2238 2.7 14.8 1.0
O A:HOH2166 2.9 17.9 1.0
N A:GLY286 3.2 17.2 1.0
CA A:GLY286 3.4 19.3 1.0
CD1 A:ILE199 3.4 15.6 1.0
C A:GLY286 3.5 19.3 1.0
O A:GLY286 3.7 20.4 1.0
O A:ALA284 3.7 14.7 1.0
O A:HOH2236 3.8 20.3 1.0
C A:ALA284 3.9 15.0 1.0
CG A:ARG287 3.9 21.1 1.0
O A:HOH2237 4.0 37.5 1.0
N A:ARG287 4.1 18.9 1.0
C A:ILE285 4.2 18.0 1.0
CG1 A:ILE199 4.2 18.8 1.0
CA A:ALA284 4.3 15.1 1.0
CB A:ILE199 4.3 15.7 1.0
N A:ILE285 4.3 14.8 1.0
CB A:ALA284 4.5 14.1 1.0
CD A:ARG287 4.5 17.9 1.0
O A:HOH2151 4.7 19.1 1.0
O A:HOH2239 4.7 35.4 1.0
CA A:ILE285 4.7 16.9 1.0
CB A:ARG287 4.8 20.1 1.0
CA A:ARG287 5.0 19.5 1.0
O A:ILE285 5.0 17.8 1.0
O A:HOH2140 5.0 20.1 1.0

Chlorine binding site 5 out of 11 in 2wpf

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Chlorine binding site 5 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1000

b:38.3
occ:1.00
 CL1 B:WPF1000 0.0 38.3 1.0
CAI B:WPF1000 1.8 39.2 1.0
CAJ B:WPF1000 2.7 36.6 1.0
CAS B:WPF1000 2.8 37.3 1.0
O B:GLY49 3.4 23.3 1.0
OH B:TYR110 3.8 34.3 1.0
CE2 B:TYR110 3.8 31.6 1.0
CA B:SER14 3.9 22.4 1.0
N B:SER14 3.9 22.1 1.0
CAK B:WPF1000 4.0 38.1 1.0
CD1 B:LEU17 4.1 20.1 1.0
CAT B:WPF1000 4.1 38.0 1.0
O B:GLY13 4.1 21.4 1.0
C B:GLY13 4.1 22.3 1.0
C B:GLY49 4.1 23.6 1.0
CZ B:TYR110 4.2 33.9 1.0
CA B:GLY49 4.2 23.2 1.0
CG2 B:VAL53 4.2 21.3 1.0
O B:HOH2016 4.3 32.0 1.0
OG B:SER14 4.4 18.1 1.0
CB B:LEU17 4.4 24.6 1.0
CAU B:WPF1000 4.6 39.5 1.0
CG B:LEU17 4.6 23.2 1.0
CB B:SER14 4.7 20.9 1.0
O B:SER14 4.8 23.5 1.0
CD2 B:TYR110 4.9 29.7 1.0
C B:SER14 4.9 22.8 1.0
CA B:GLY13 5.0 21.6 1.0

Chlorine binding site 6 out of 11 in 2wpf

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Chlorine binding site 6 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1489

b:17.2
occ:1.00
 O B:HOH2166 3.0 19.2 1.0
O B:HOH2140 3.1 39.5 1.0
O B:HOH2186 3.3 45.9 1.0
N B:ARG222 3.4 20.4 1.0
CD1 B:TYR221 3.7 18.5 1.0
CD B:ARG222 3.8 32.6 1.0
CA B:GLY195 3.8 12.8 1.0
CG B:ARG222 3.9 24.9 1.0
CB B:ARG222 3.9 21.3 1.0
CA B:TYR221 3.9 16.7 1.0
N B:GLY195 4.0 14.7 1.0
CG2 B:ILE285 4.1 20.1 1.0
OD1 B:ASN254 4.1 31.2 1.0
C B:TYR221 4.2 18.2 1.0
CA B:ARG222 4.3 22.2 1.0
CG1 B:VAL194 4.4 11.8 1.0
CE1 B:TYR221 4.4 18.6 1.0
O B:CYS220 4.6 18.1 1.0
CB B:ILE285 4.6 20.6 1.0
N B:GLY196 4.6 16.0 1.0
C B:GLY195 4.7 14.6 1.0
O B:HOH2043 4.7 44.5 1.0
C B:VAL194 4.7 14.9 1.0
CG B:TYR221 4.7 15.7 1.0
NH1 B:ARG222 4.7 45.5 1.0
NE B:ARG222 4.8 38.1 1.0
CB B:TYR221 4.8 16.7 1.0
N B:TYR221 4.9 17.1 1.0
O B:HOH2124 5.0 39.5 1.0

Chlorine binding site 7 out of 11 in 2wpf

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Chlorine binding site 7 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1490

b:18.5
occ:1.00
 N B:TRP92 3.3 20.7 1.0
O B:HOH2006 3.3 30.1 1.0
N B:LYS93 3.7 21.5 1.0
OD1 B:ASN91 3.7 20.0 1.0
CB B:TRP92 3.8 20.4 1.0
NZ B:LYS89 3.8 31.6 1.0
CD B:PRO187 3.9 25.7 1.0
C B:ASN91 4.0 19.5 1.0
CA B:ASN91 4.0 20.3 1.0
CA B:TRP92 4.0 20.5 1.0
CG B:PRO187 4.1 24.0 1.0
CG B:ASN91 4.2 21.1 1.0
CD B:LYS93 4.3 31.6 1.0
CG B:LYS93 4.3 28.2 1.0
O B:ALA90 4.3 23.1 1.0
C B:TRP92 4.4 20.4 1.0
CB B:LYS93 4.4 21.9 1.0
CE B:LYS89 4.4 31.0 1.0
CA B:LYS93 4.7 22.6 1.0
CB B:ASN91 4.7 19.2 1.0
NZ B:LYS93 4.8 38.3 1.0
O B:HOH2047 4.8 25.9 1.0
CG B:TRP92 4.8 20.1 1.0
ND2 B:ASN91 4.9 20.1 1.0
O B:ASN91 4.9 20.1 1.0
CD1 B:TRP92 5.0 21.7 1.0

Chlorine binding site 8 out of 11 in 2wpf

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Chlorine binding site 8 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1000

b:48.7
occ:1.00
 CL1 C:WPF1000 0.0 48.7 1.0
CAI C:WPF1000 1.8 56.7 1.0
CAS C:WPF1000 2.8 55.3 1.0
CAJ C:WPF1000 2.8 58.6 1.0
OH C:TYR110 3.0 49.3 1.0
O C:GLY49 3.1 27.0 1.0
CD1 C:LEU17 3.5 28.6 1.0
CZ C:TYR110 3.7 48.8 1.0
O C:HOH2004 4.0 37.8 1.0
CA C:SER14 4.0 27.2 1.0
C C:GLY49 4.0 25.4 1.0
O C:GLY13 4.0 28.2 1.0
CG2 C:VAL53 4.1 22.2 1.0
CAT C:WPF1000 4.1 56.8 1.0
CAK C:WPF1000 4.2 60.1 1.0
CE2 C:TYR110 4.2 47.1 1.0
CA C:GLY49 4.2 24.9 1.0
C C:GLY13 4.3 27.9 1.0
N C:SER14 4.3 26.9 1.0
OG C:SER14 4.5 29.7 1.0
CE1 C:TYR110 4.5 49.5 1.0
CB C:LEU17 4.6 26.9 1.0
CG C:LEU17 4.6 26.6 1.0
CAU C:WPF1000 4.6 59.1 1.0
CB C:SER14 4.8 25.4 1.0
O C:SER14 4.9 26.2 1.0
C C:SER14 4.9 26.1 1.0

Chlorine binding site 9 out of 11 in 2wpf

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Chlorine binding site 9 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1490

b:15.8
occ:1.00
 O C:HOH2154 3.1 19.1 1.0
N C:ARG222 3.5 21.7 1.0
CD C:ARG222 3.6 37.8 1.0
CD1 C:TYR221 3.6 21.6 1.0
CG C:ARG222 3.8 30.6 1.0
CB C:ARG222 3.9 24.9 1.0
CA C:GLY195 3.9 17.5 1.0
NH1 C:ARG222 3.9 48.2 1.0
CG2 C:ILE285 3.9 19.0 1.0
N C:GLY195 4.0 16.1 1.0
CA C:TYR221 4.0 19.6 1.0
O C:HOH2104 4.2 27.1 1.0
CE1 C:TYR221 4.2 22.9 1.0
CG1 C:VAL194 4.2 17.7 1.0
C C:TYR221 4.3 19.7 1.0
OD1 C:ASN254 4.3 28.0 1.0
CA C:ARG222 4.3 24.4 1.0
NE C:ARG222 4.5 42.0 1.0
O C:CYS220 4.5 18.8 1.0
CZ C:ARG222 4.6 46.1 1.0
CB C:ILE285 4.7 17.8 1.0
CG C:TYR221 4.7 19.9 1.0
C C:GLY195 4.7 18.4 1.0
C C:VAL194 4.7 15.3 1.0
N C:GLY196 4.8 17.5 1.0
N C:TYR221 4.9 18.6 1.0
CB C:TYR221 4.9 18.2 1.0

Chlorine binding site 10 out of 11 in 2wpf

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Chlorine binding site 10 out of 11 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4- Dihydroquinazoline Inhibitor (DDD00085762) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1491

b:22.7
occ:1.00
 N C:TRP92 3.3 17.3 1.0
NZ C:LYS89 3.5 37.5 1.0
O C:HOH2040 3.5 35.6 1.0
NZ C:LYS93 3.6 41.4 1.0
N C:LYS93 3.7 17.7 1.0
OD1 C:ASN91 3.7 17.5 1.0
CB C:TRP92 3.8 17.1 1.0
CD C:PRO187 3.8 21.9 1.0
CG C:LYS93 3.8 24.6 1.0
CA C:TRP92 4.0 17.6 1.0
C C:ASN91 4.1 19.2 1.0
CG C:PRO187 4.1 19.5 1.0
CA C:ASN91 4.1 19.7 1.0
C C:TRP92 4.3 17.5 1.0
O C:ALA90 4.4 24.0 1.0
CG C:ASN91 4.4 20.1 1.0
CB C:LYS93 4.6 20.9 1.0
CE C:LYS89 4.6 38.9 1.0
CA C:LYS93 4.7 19.6 1.0
CE C:LYS93 4.8 31.8 1.0
O C:HOH2113 4.8 23.9 1.0
CG C:TRP92 4.8 18.4 1.0
CB C:ASN91 4.8 18.1 1.0
CD C:LYS93 4.9 27.1 1.0
OE1 C:GLU186 4.9 28.1 0.5

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: Fri Jul 11 01:34:03 2025

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