Atomistry » Chlorine » PDB 2wjp-2wpq » 2wp5
Atomistry »
  Chlorine »
    PDB 2wjp-2wpq »
      2wp5 »

Chlorine 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:

Bromine (Br) 4 atoms
Sodium (Na) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414), PDB code: 2wp5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2wp5

Go back to Chlorine Binding Sites List in 2wp5
Chlorine binding site 1 out of 8 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


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 (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1488

b:5.6
occ:1.00
 CD A:ARG222 3.3 27.6 1.0
CG2 A:ILE285 3.3 13.4 1.0
N A:ARG222 3.6 16.1 1.0
CB A:ARG222 3.6 18.4 1.0
CG A:ARG222 3.6 21.9 1.0
CD1 A:TYR221 3.9 11.2 1.0
N A:GLY195 4.1 5.0 1.0
CA A:GLY195 4.2 3.3 1.0
CE1 A:TYR221 4.2 6.4 1.0
CA A:ARG222 4.2 17.7 1.0
CB A:ILE285 4.3 12.3 1.0
CG1 A:VAL194 4.5 5.2 1.0
CA A:TYR221 4.5 13.1 1.0
NH1 A:ARG222 4.5 36.9 1.0
C A:TYR221 4.6 14.3 1.0
NE A:ARG222 4.6 32.8 1.0
OD1 A:ASN254 4.7 10.5 1.0
O A:CYS220 4.8 12.6 1.0
N A:GLY196 4.8 3.0 1.0
C A:GLY195 4.8 3.1 1.0
C A:VAL194 4.9 5.4 1.0
CG A:TYR221 5.0 12.1 1.0

Chlorine binding site 2 out of 8 in 2wp5

Go back to Chlorine Binding Sites List in 2wp5
Chlorine binding site 2 out of 8 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


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 (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1489

b:7.4
occ:1.00
 N A:TRP92 3.2 12.2 1.0
OD1 A:ASN91 3.6 10.2 1.0
N A:LYS93 3.7 13.4 1.0
C A:ASN91 3.8 12.4 1.0
NZ A:LYS89 3.8 20.4 1.0
CB A:TRP92 3.9 12.9 1.0
CA A:ASN91 3.9 12.4 1.0
CG A:LYS93 3.9 14.1 1.0
CA A:TRP92 3.9 12.7 1.0
CD A:PRO187 4.0 10.2 1.0
CG A:ASN91 4.2 12.6 1.0
C A:TRP92 4.3 13.2 1.0
CG A:PRO187 4.3 9.4 1.0
NZ A:LYS93 4.3 21.6 1.0
CE A:LYS89 4.4 20.1 1.0
O A:ALA90 4.4 13.0 1.0
CB A:LYS93 4.6 13.8 1.0
CB A:ASN91 4.6 12.1 1.0
CA A:LYS93 4.7 13.7 1.0
O A:ASN91 4.8 12.4 1.0
CG A:TRP92 4.9 11.9 1.0
CD A:LYS93 4.9 17.3 1.0
N A:ASN91 5.0 12.9 1.0

Chlorine binding site 3 out of 8 in 2wp5

Go back to Chlorine Binding Sites List in 2wp5
Chlorine binding site 3 out of 8 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


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 (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1487

b:9.6
occ:1.00
 N B:ARG222 3.4 15.4 1.0
CD1 B:TYR221 3.7 13.7 1.0
CB B:ARG222 3.8 16.2 1.0
NH1 B:ARG222 3.8 24.9 1.0
CA B:TYR221 3.9 13.8 1.0
CG2 B:ILE285 4.0 10.7 1.0
CD B:ARG222 4.0 22.6 1.0
C B:TYR221 4.1 14.7 1.0
CA B:GLY195 4.1 10.0 1.0
CA B:ARG222 4.2 16.0 1.0
CG B:ARG222 4.2 18.6 1.0
OD1 B:ASN254 4.2 19.4 1.0
CG1 B:VAL194 4.2 8.4 1.0
N B:GLY195 4.3 9.7 1.0
CE1 B:TYR221 4.4 14.7 1.0
CB B:ILE285 4.6 10.7 1.0
CG B:TYR221 4.6 14.0 1.0
O B:CYS220 4.6 12.5 1.0
CB B:TYR221 4.7 13.9 1.0
CZ B:ARG222 4.7 26.4 1.0
NE B:ARG222 4.8 25.3 1.0
C B:VAL194 4.8 9.7 1.0
N B:TYR221 4.9 12.8 1.0
CG B:ASN254 4.9 18.1 1.0
C B:GLY195 4.9 10.8 1.0
N B:GLY196 5.0 10.3 1.0

Chlorine binding site 4 out of 8 in 2wp5

Go back to Chlorine Binding Sites List in 2wp5
Chlorine binding site 4 out of 8 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


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 (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1488

b:8.5
occ:1.00
 OD1 B:ASN91 3.4 11.5 1.0
N B:LYS93 3.6 13.7 1.0
N B:TRP92 3.7 13.0 1.0
CB B:TRP92 3.9 12.0 1.0
CD B:PRO187 4.0 15.8 1.0
CB B:LYS93 4.1 15.3 1.0
CA B:ASN91 4.1 13.4 1.0
C B:ASN91 4.1 13.0 1.0
CA B:TRP92 4.2 12.7 1.0
CG B:PRO187 4.2 15.7 1.0
CG B:ASN91 4.2 13.4 1.0
CD B:LYS93 4.3 16.3 1.0
CG B:LYS93 4.4 16.1 1.0
O B:ALA90 4.4 16.7 1.0
NZ B:LYS89 4.4 24.3 1.0
C B:TRP92 4.4 13.1 1.0
CA B:LYS93 4.5 14.8 1.0
NZ B:LYS93 4.8 21.7 1.0
CB B:ASN91 4.8 13.3 1.0
CG B:TRP92 5.0 10.8 1.0
CE B:LYS89 5.0 26.5 1.0
O B:ASN91 5.0 12.7 1.0

Chlorine binding site 5 out of 8 in 2wp5

Go back to Chlorine Binding Sites List in 2wp5
Chlorine binding site 5 out of 8 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


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 (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1487

b:7.6
occ:1.00
 N C:ARG222 3.6 13.9 1.0
CD1 C:TYR221 3.6 18.2 1.0
NH1 C:ARG222 3.6 30.1 1.0
CD C:ARG222 3.8 18.7 1.0
CA C:TYR221 4.1 13.8 1.0
CB C:ARG222 4.1 15.4 1.0
CA C:GLY195 4.1 5.5 1.0
CE1 C:TYR221 4.1 18.4 1.0
CG C:ARG222 4.2 16.8 1.0
N C:GLY195 4.3 5.4 1.0
C C:TYR221 4.3 13.4 1.0
O C:CYS220 4.3 12.1 1.0
CG2 C:ILE285 4.4 12.7 1.0
CG1 C:VAL194 4.4 4.7 1.0
CA C:ARG222 4.4 15.3 1.0
CZ C:ARG222 4.6 28.4 1.0
NE C:ARG222 4.6 24.7 1.0
OD1 C:ASN254 4.7 18.6 1.0
CB C:ILE285 4.7 10.6 1.0
CG C:TYR221 4.7 16.1 1.0
C C:GLY195 4.8 5.4 1.0
N C:GLY196 4.9 5.3 1.0
C C:VAL194 4.9 6.4 1.0
CB C:TYR221 4.9 13.7 1.0
N C:TYR221 5.0 12.5 1.0
C C:CYS220 5.0 11.8 1.0

Chlorine binding site 6 out of 8 in 2wp5

Go back to Chlorine Binding Sites List in 2wp5
Chlorine binding site 6 out of 8 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


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 (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1488

b:21.1
occ:1.00
 N C:TRP92 3.1 11.9 1.0
CB C:TRP92 3.6 11.7 1.0
CD C:PRO187 3.8 15.3 1.0
OD1 C:ASN91 3.8 11.2 1.0
CA C:TRP92 3.9 11.8 1.0
N C:LYS93 3.9 12.6 1.0
C C:ASN91 3.9 11.6 1.0
CA C:ASN91 4.0 11.2 1.0
CG C:PRO187 4.0 14.7 1.0
O C:ALA90 4.2 11.3 1.0
CD C:LYS93 4.2 17.8 1.0
CG C:ASN91 4.4 10.5 1.0
CE C:LYS89 4.4 15.7 1.0
C C:TRP92 4.4 12.2 1.0
NZ C:LYS89 4.4 14.2 1.0
CG C:LYS93 4.5 14.5 1.0
CG C:TRP92 4.7 10.6 1.0
CB C:ASN91 4.8 11.1 1.0
CB C:LYS93 4.9 13.6 1.0
O C:ASN91 5.0 11.8 1.0
CA C:LYS93 5.0 13.2 1.0

Chlorine binding site 7 out of 8 in 2wp5

Go back to Chlorine Binding Sites List in 2wp5
Chlorine binding site 7 out of 8 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


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 (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1487

b:5.1
occ:1.00
 CD D:ARG222 3.2 22.1 1.0
CG D:ARG222 3.5 20.1 1.0
N D:ARG222 3.5 15.8 1.0
CG2 D:ILE285 3.7 15.9 1.0
CB D:ARG222 3.9 16.5 1.0
CD1 D:TYR221 3.9 17.7 1.0
CA D:GLY195 4.0 11.6 1.0
NH1 D:ARG222 4.1 25.0 1.0
NE D:ARG222 4.2 25.5 1.0
CB D:ILE285 4.3 14.4 1.0
CA D:TYR221 4.3 14.6 1.0
N D:GLY195 4.3 11.6 1.0
CA D:ARG222 4.3 16.5 1.0
C D:TYR221 4.4 15.1 1.0
CE1 D:TYR221 4.4 17.6 1.0
CG1 D:VAL194 4.6 10.8 1.0
CZ D:ARG222 4.6 25.0 1.0
O D:CYS220 4.7 13.3 1.0
N D:GLY196 4.8 12.8 1.0
OD1 D:ASN254 4.8 23.1 1.0
CA D:ILE285 4.9 14.3 1.0
C D:GLY195 4.9 12.4 1.0
C D:VAL194 4.9 11.7 1.0
CG D:TYR221 5.0 14.8 1.0

Chlorine binding site 8 out of 8 in 2wp5

Go back to Chlorine Binding Sites List in 2wp5
Chlorine binding site 8 out of 8 in the Trypanosoma Brucei Trypanothione Reductase in Complex with 3,4-Dihydroquinazoline Inhibitor (DDD00065414)


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 (DDD00065414) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1488

b:13.9
occ:1.00
 OD1 D:ASN91 3.3 14.9 1.0
N D:TRP92 3.4 14.1 1.0
N D:LYS93 3.8 14.7 1.0
CA D:ASN91 3.9 13.4 1.0
CG D:ASN91 4.0 14.4 1.0
CB D:TRP92 4.0 14.3 1.0
C D:ASN91 4.0 14.2 1.0
CG D:LYS93 4.0 16.1 1.0
CA D:TRP92 4.2 14.1 1.0
CD D:PRO187 4.2 11.2 1.0
NZ D:LYS89 4.2 23.7 1.0
CG D:PRO187 4.3 10.8 1.0
O D:ALA90 4.3 14.5 1.0
C D:TRP92 4.5 14.2 1.0
CB D:ASN91 4.5 13.0 1.0
CB D:LYS93 4.5 14.8 1.0
CA D:LYS93 4.8 14.8 1.0
ND2 D:ASN91 4.8 12.9 1.0
N D:ASN91 4.9 14.0 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: Sat Jul 20 13:05:39 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