Atomistry » Chlorine » PDB 2wjq-2wpr » 2wp6
Atomistry »
  Chlorine »
    PDB 2wjq-2wpr »
      2wp6 »

Chlorine in PDB 2wp6: Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)

Enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)

All present enzymatic activity of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494):
1.8.1.12;

Protein crystallography data

The structure of Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494), PDB code: 2wp6 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) 46.773 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 101.650, 63.210, 170.500, 90.00, 97.82, 90.00
R / Rfree (%) 16.3 / 23.61

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494) (pdb code 2wp6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494), PDB code: 2wp6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 1 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:16.9
occ:1.00
CL A:WP61000 0.0 16.9 1.0
CAJ A:WP61000 1.7 13.3 1.0
CAR A:WP61000 2.7 12.6 1.0
CAK A:WP61000 2.7 13.1 1.0
O A:GLY49 3.4 11.6 1.0
O A:HOH2008 3.4 25.7 1.0
CD1 A:LEU17 3.8 8.2 1.0
CE2 A:TYR110 3.9 18.8 1.0
CA A:SER14 4.0 10.9 1.0
C A:GLY13 4.0 11.4 1.0
CAL A:WP61000 4.0 15.1 1.0
CAS A:WP61000 4.0 10.3 1.0
O A:GLY13 4.0 12.7 1.0
N A:SER14 4.0 11.5 1.0
OH A:TYR110 4.2 20.0 1.0
C A:GLY49 4.2 11.0 1.0
CG2 A:VAL53 4.3 10.2 1.0
CB A:LEU17 4.3 13.1 1.0
CA A:GLY49 4.3 10.7 1.0
CZ A:TYR110 4.4 20.4 1.0
CG A:LEU17 4.5 12.1 1.0
CAT A:WP61000 4.5 15.0 1.0
O A:HOH2027 4.6 24.4 1.0
CA A:GLY13 4.7 11.1 1.0
OG A:SER14 4.7 11.2 1.0
O A:SER14 4.7 12.3 1.0
CD2 A:TYR110 4.8 17.4 1.0
C A:SER14 4.8 11.2 1.0
O B:HOH2192 4.9 37.5 1.0
CB A:SER14 4.9 10.8 1.0

Chlorine binding site 2 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 2 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1489

b:27.3
occ:1.00
O A:HOH2047 2.8 31.0 1.0
N A:TRP92 3.2 18.5 1.0
CD A:PRO187 3.7 19.5 1.0
CB A:TRP92 3.7 18.2 1.0
N A:LYS93 3.8 18.0 1.0
CA A:TRP92 3.9 18.7 1.0
OD1 A:ASN91 3.9 19.6 1.0
C A:ASN91 4.0 18.6 1.0
CA A:ASN91 4.0 18.6 1.0
CG A:PRO187 4.0 18.6 1.0
O A:ALA90 4.1 19.1 1.0
CG A:LYS93 4.1 20.5 1.0
NZ A:LYS89 4.2 38.7 1.0
C A:TRP92 4.4 18.2 1.0
CG A:ASN91 4.4 18.5 1.0
NZ A:LYS93 4.5 30.1 1.0
CE A:LYS89 4.6 38.1 1.0
CG A:TRP92 4.8 19.4 1.0
CB A:ASN91 4.8 17.9 1.0
CD A:LYS93 4.8 25.7 1.0
CB A:LYS93 4.8 18.7 1.0
CD1 A:TRP92 4.9 17.8 1.0
CA A:LYS93 4.9 18.5 1.0
C A:ALA90 5.0 18.8 1.0

Chlorine binding site 3 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 3 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1000

b:25.1
occ:1.00
CL B:WP61000 0.0 25.1 1.0
CAJ B:WP61000 1.7 24.8 1.0
CAK B:WP61000 2.7 24.8 1.0
CAR B:WP61000 2.7 26.1 1.0
O B:GLY49 3.2 23.5 1.0
O B:HOH2003 3.4 28.8 1.0
CE2 B:TYR110 3.7 35.7 1.0
CD1 B:LEU17 3.8 18.8 1.0
C B:GLY49 3.9 23.4 1.0
CA B:SER14 4.0 19.1 1.0
C B:GLY13 4.0 19.6 1.0
CAL B:WP61000 4.0 22.7 1.0
N B:SER14 4.0 19.7 1.0
CA B:GLY49 4.0 23.6 1.0
CAS B:WP61000 4.0 25.1 1.0
CG2 B:VAL53 4.1 15.4 1.0
O B:GLY13 4.1 20.4 1.0
OH B:TYR110 4.2 36.4 1.0
CB B:LEU17 4.3 21.1 1.0
CZ B:TYR110 4.3 35.7 1.0
O B:HOH2015 4.4 30.4 1.0
CG B:LEU17 4.4 21.6 1.0
CAT B:WP61000 4.5 24.8 1.0
CD2 B:TYR110 4.6 36.9 1.0
CA B:GLY13 4.6 20.0 1.0
OG B:SER14 4.6 18.5 1.0
O B:SER14 4.8 18.7 1.0
C B:SER14 4.9 19.6 1.0
CB B:SER14 5.0 19.0 1.0

Chlorine binding site 4 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 4 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1490

b:27.1
occ:1.00
N B:TRP92 3.5 21.3 1.0
OD1 B:ASN91 3.7 23.8 1.0
N B:LYS93 3.7 21.8 1.0
CB B:TRP92 4.0 21.1 1.0
NZ B:LYS89 4.0 37.6 1.0
CD B:PRO187 4.0 23.9 1.0
CA B:ASN91 4.1 22.2 1.0
CA B:TRP92 4.2 20.7 1.0
CD B:LYS93 4.2 31.0 1.0
C B:ASN91 4.2 21.7 1.0
O B:ALA90 4.2 23.1 1.0
CG B:PRO187 4.4 23.9 1.0
NZ B:LYS93 4.4 38.6 1.0
CG B:LYS93 4.4 25.2 1.0
CB B:LYS93 4.5 23.3 1.0
C B:TRP92 4.5 21.1 1.0
CG B:ASN91 4.5 24.5 1.0
CE B:LYS89 4.6 37.2 1.0
CA B:LYS93 4.7 22.7 1.0
CE B:LYS93 4.8 35.8 1.0
O B:HOH2074 4.8 23.8 1.0
CB B:ASN91 4.9 22.1 1.0

Chlorine binding site 5 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 5 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1000

b:28.3
occ:1.00
CL C:WP61000 0.0 28.3 1.0
CAJ C:WP61000 1.7 29.8 1.0
CAK C:WP61000 2.7 29.3 1.0
CAR C:WP61000 2.7 29.3 1.0
O C:GLY49 3.0 20.9 1.0
CE2 C:TYR110 3.7 30.9 1.0
C C:GLY49 3.8 19.8 1.0
O C:GLY13 3.9 21.0 1.0
CD1 C:LEU17 3.9 25.2 1.0
C C:GLY13 4.0 20.5 1.0
CA C:GLY49 4.0 19.3 1.0
CAL C:WP61000 4.0 30.4 1.0
CAS C:WP61000 4.0 28.5 1.0
N C:SER14 4.1 20.9 1.0
CA C:SER14 4.1 21.0 1.0
OH C:TYR110 4.2 30.1 1.0
CG2 C:VAL53 4.3 17.0 1.0
CZ C:TYR110 4.3 32.5 1.0
CB C:LEU17 4.4 24.0 1.0
O C:HOH2013 4.4 25.1 1.0
CD2 C:TYR110 4.5 30.9 1.0
CAT C:WP61000 4.6 30.3 1.0
CG C:LEU17 4.6 24.6 1.0
CA C:GLY13 4.7 19.9 1.0
OG C:SER14 4.7 24.0 1.0
O C:SER14 4.9 20.3 1.0
C C:SER14 5.0 20.6 1.0
O D:HOH2032 5.0 33.5 1.0
N C:GLY49 5.0 20.8 1.0
O C:ALA12 5.0 17.9 1.0
N C:GLY50 5.0 18.4 1.0

Chlorine binding site 6 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 6 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1490

b:37.8
occ:1.00
N C:TRP92 3.3 16.0 1.0
O C:HOH2028 3.7 41.0 1.0
CB C:TRP92 3.8 14.9 1.0
CD C:PRO187 3.8 20.0 1.0
N C:LYS93 3.9 16.8 1.0
OD1 C:ASN91 3.9 20.0 1.0
CA C:TRP92 4.0 15.4 1.0
CA C:ASN91 4.0 15.9 1.0
C C:ASN91 4.1 15.8 1.0
NZ C:LYS89 4.2 38.8 1.0
CG C:PRO187 4.2 18.7 1.0
OE1 C:GLU186 4.2 22.1 0.5
CG C:ASN91 4.3 18.5 1.0
O C:ALA90 4.3 19.1 1.0
CG C:LYS93 4.3 21.7 1.0
C C:TRP92 4.5 16.1 1.0
O C:HOH2062 4.5 24.5 1.0
CE C:LYS89 4.5 38.3 1.0
NZ C:LYS93 4.6 32.6 1.0
CB C:ASN91 4.8 15.8 1.0
CB C:LYS93 4.8 19.1 1.0
ND2 C:ASN91 4.9 19.9 1.0
CG C:TRP92 4.9 14.3 1.0
CA C:LYS93 4.9 18.3 1.0

Chlorine binding site 7 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 7 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1491

b:35.8
occ:1.00
CD C:PRO435 3.7 14.8 1.0
O C:HOH2174 3.8 30.4 1.0
N C:GLY433 3.8 13.6 1.0
CA C:GLY433 4.0 13.2 1.0
CG C:PRO435 4.0 13.7 1.0
C C:GLY433 4.3 13.8 1.0
CE1 C:PHE367 4.4 15.5 1.0
CG C:GLU436 4.4 13.3 1.0
CB C:PRO435 4.4 14.2 1.0
CG C:PRO371 4.6 15.9 1.0
O C:GLY433 4.7 14.1 1.0
N C:PRO435 4.7 13.9 1.0
N C:GLU436 4.8 13.9 1.0
N C:ALA434 4.8 13.2 1.0

Chlorine binding site 8 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 8 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1000

b:15.8
occ:1.00
CL D:WP61000 0.0 15.8 1.0
CAJ D:WP61000 1.7 16.2 1.0
CAR D:WP61000 2.7 16.2 1.0
CAK D:WP61000 2.7 17.1 1.0
O D:GLY49 3.0 11.8 1.0
O D:HOH2013 3.4 19.7 1.0
CE2 D:TYR110 3.6 20.6 1.0
CD1 D:LEU17 3.8 12.2 1.0
C D:GLY49 3.9 11.5 1.0
OH D:TYR110 4.0 19.6 1.0
CG2 D:VAL53 4.0 11.0 1.0
O D:GLY13 4.0 12.0 1.0
CAS D:WP61000 4.0 16.7 1.0
CA D:SER14 4.0 12.7 1.0
CAL D:WP61000 4.0 17.6 1.0
C D:GLY13 4.1 11.8 1.0
CZ D:TYR110 4.1 19.9 1.0
CA D:GLY49 4.2 11.9 1.0
N D:SER14 4.2 12.2 1.0
O D:HOH2029 4.3 21.1 1.0
CB D:LEU17 4.3 12.7 1.0
CAT D:WP61000 4.5 16.7 1.0
CD2 D:TYR110 4.5 19.5 1.0
CG D:LEU17 4.5 12.7 1.0
OG D:SER14 4.6 13.3 1.0
O D:SER14 4.9 14.6 1.0
CA D:GLY13 4.9 10.9 1.0
C D:SER14 4.9 13.8 1.0
CB D:SER14 4.9 11.9 1.0

Chlorine binding site 9 out of 9 in 2wp6

Go back to Chlorine Binding Sites List in 2wp6
Chlorine binding site 9 out of 9 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00071494)


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 (DDD00071494) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1487

b:35.6
occ:1.00
OD1 D:ASN91 3.3 23.1 1.0
N D:TRP92 3.5 19.6 1.0
N D:LYS93 3.9 20.7 1.0
CA D:ASN91 4.0 19.9 1.0
CG D:ASN91 4.0 20.6 1.0
CB D:TRP92 4.1 19.5 1.0
C D:ASN91 4.1 19.8 1.0
CD D:PRO187 4.2 25.8 1.0
CA D:TRP92 4.3 19.6 1.0
CE D:LYS89 4.3 34.1 1.0
O D:ALA90 4.3 20.5 1.0
NZ D:LYS89 4.4 32.4 1.0
CG D:LYS93 4.4 24.2 1.0
CG D:PRO187 4.5 24.2 1.0
CB D:ASN91 4.6 19.6 1.0
CB D:LYS93 4.6 20.8 1.0
C D:TRP92 4.6 20.0 1.0
ND2 D:ASN91 4.8 18.4 1.0
CA D:LYS93 4.9 21.0 1.0
CD D:LYS93 4.9 28.2 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: Fri Jul 11 01:32:15 2025

Last articles

Na in 5JDN
Na in 5JDG
Na in 5JDH
Na in 5JCB
Na in 5JDA
Na in 5JAX
Na in 5J72
Na in 5J8C
Na in 5J7Z
Na in 5J5P
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy