Atomistry » Chlorine » PDB 2wjp-2wpq » 2wpf
Atomistry »
  Chlorine »
    PDB 2wjp-2wpq »
      2wpf »

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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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

Go back to Chlorine Binding Sites List in 2wpf
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: Sat Jul 20 13:08:24 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy