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Chlorine in PDB 2woi: Trypanothione Reductase From Trypanosoma Brucei

Enzymatic activity of Trypanothione Reductase From Trypanosoma Brucei

All present enzymatic activity of Trypanothione Reductase From Trypanosoma Brucei:
1.8.1.12;

Protein crystallography data

The structure of Trypanothione Reductase From Trypanosoma Brucei, PDB code: 2woi was solved by M.S.Alphey, A.H.Fairlamb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.913 / 2.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 101.800, 63.620, 169.820, 90.00, 97.90, 90.00
R / Rfree (%) 15.95 / 20.82

Other elements in 2woi:

The structure of Trypanothione Reductase From Trypanosoma Brucei also contains other interesting chemical elements:

Sodium (Na) 5 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Trypanothione Reductase From Trypanosoma Brucei (pdb code 2woi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Trypanothione Reductase From Trypanosoma Brucei, PDB code: 2woi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 2woi

Go back to Chlorine Binding Sites List in 2woi
Chlorine binding site 1 out of 6 in the Trypanothione Reductase From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Trypanothione Reductase From Trypanosoma Brucei within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1489

b:28.1
occ:1.00
 O A:HOH2224 3.0 19.1 1.0
N A:ARG222 3.4 23.5 1.0
CG A:ARG222 3.7 33.1 1.0
CD1 A:TYR221 3.7 25.7 1.0
CD A:ARG222 3.8 44.6 1.0
CA A:GLY195 3.9 14.9 1.0
O A:HOH2180 4.0 36.1 1.0
CB A:ARG222 4.0 28.8 1.0
OD1 A:ASN254 4.0 36.3 1.0
CA A:TYR221 4.0 19.8 1.0
CG2 A:ILE285 4.1 19.7 1.0
N A:GLY195 4.2 16.1 1.0
C A:TYR221 4.2 21.0 1.0
CE1 A:TYR221 4.3 23.9 1.0
NE A:ARG222 4.3 54.8 1.0
CA A:ARG222 4.3 27.2 1.0
O A:HOH2225 4.4 43.9 1.0
CG1 A:VAL194 4.4 13.0 1.0
O A:CYS220 4.5 17.5 1.0
CG A:TYR221 4.7 20.7 1.0
C A:GLY195 4.7 16.5 1.0
N A:GLY196 4.8 15.8 1.0
CB A:TYR221 4.9 18.0 1.0
CB A:ILE285 4.9 22.5 1.0
C A:VAL194 4.9 15.8 1.0
N A:TYR221 4.9 18.1 1.0
CG A:ASN254 5.0 31.3 1.0

Chlorine binding site 2 out of 6 in 2woi

Go back to Chlorine Binding Sites List in 2woi
Chlorine binding site 2 out of 6 in the Trypanothione Reductase From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Trypanothione Reductase From Trypanosoma Brucei within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1490

b:22.4
occ:1.00
 O A:HOH2077 2.7 46.4 1.0
O A:HOH2065 3.1 41.4 1.0
N A:TRP92 3.4 17.2 1.0
CB A:TRP92 3.6 16.9 1.0
N A:LYS93 3.7 17.3 1.0
OD1 A:ASN91 3.8 25.1 1.0
CD A:PRO187 3.8 20.1 1.0
CA A:TRP92 4.0 17.3 1.0
CA A:ASN91 4.0 19.0 1.0
C A:ASN91 4.1 18.5 1.0
CG A:LYS93 4.1 21.7 1.0
CG A:PRO187 4.1 22.4 1.0
NZ A:LYS89 4.1 43.7 1.0
O A:ALA90 4.2 20.7 1.0
CE A:LYS89 4.2 43.8 1.0
NZ A:LYS93 4.3 38.3 1.0
CG A:ASN91 4.3 24.5 1.0
C A:TRP92 4.4 18.6 1.0
CB A:LYS93 4.7 19.4 1.0
O A:HOH2188 4.7 33.8 1.0
CB A:ASN91 4.8 19.6 1.0
CA A:LYS93 4.8 19.2 1.0
CD A:LYS93 4.8 29.2 1.0
CG A:TRP92 4.8 17.2 1.0

Chlorine binding site 3 out of 6 in 2woi

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Chlorine binding site 3 out of 6 in the Trypanothione Reductase From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Trypanothione Reductase From Trypanosoma Brucei within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1489

b:26.6
occ:1.00
 O B:HOH2152 2.9 32.9 1.0
N B:ARG222 3.4 23.2 1.0
CD1 B:TYR221 3.6 26.2 1.0
CA B:TYR221 3.9 20.7 1.0
CB B:ARG222 3.9 28.2 1.0
CG B:ARG222 3.9 30.3 1.0
CA B:GLY195 3.9 16.5 1.0
CD B:ARG222 4.0 35.9 1.0
C B:TYR221 4.1 21.6 1.0
O B:HOH2109 4.1 37.0 1.0
CG2 B:ILE285 4.1 24.1 1.0
CE1 B:TYR221 4.2 27.2 1.0
N B:GLY195 4.2 15.9 1.0
CA B:ARG222 4.2 27.1 1.0
OD1 B:ASN254 4.2 30.4 1.0
O B:CYS220 4.4 20.1 1.0
CG B:TYR221 4.5 24.8 1.0
CG1 B:VAL194 4.6 11.5 1.0
CB B:TYR221 4.7 20.2 1.0
C B:GLY195 4.7 17.1 1.0
N B:GLY196 4.8 20.1 1.0
N B:TYR221 4.9 18.9 1.0
NH1 B:ARG222 4.9 50.0 1.0
CB B:ILE285 4.9 24.8 1.0
C B:VAL194 4.9 15.8 1.0

Chlorine binding site 4 out of 6 in 2woi

Go back to Chlorine Binding Sites List in 2woi
Chlorine binding site 4 out of 6 in the Trypanothione Reductase From Trypanosoma Brucei


Mono view


Stereo pair view

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

b:51.0
occ:1.00
 O B:HOH2123 3.0 56.0 1.0
NH2 B:ARG235 3.5 18.7 1.0
N B:ASN224 3.8 25.4 1.0
N B:LEU225 3.9 24.7 1.0
CB B:ASN223 4.0 26.3 1.0
O B:LEU225 4.1 22.8 1.0
CB B:LEU225 4.2 23.9 1.0
CA B:ASN224 4.4 26.3 1.0
CB B:ASN224 4.4 27.3 1.0
C B:ASN224 4.5 25.9 1.0
CA B:LEU225 4.5 24.6 1.0
CZ B:ARG235 4.6 25.6 1.0
C B:ASN223 4.8 27.6 1.0
C B:LEU225 4.8 23.4 1.0
NH1 B:ARG235 4.9 22.5 1.0
CE2 B:TYR221 4.9 27.2 1.0
CG B:ASN223 5.0 28.9 1.0

Chlorine binding site 5 out of 6 in 2woi

Go back to Chlorine Binding Sites List in 2woi
Chlorine binding site 5 out of 6 in the Trypanothione Reductase From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Trypanothione Reductase From Trypanosoma Brucei within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1487

b:28.3
occ:1.00
 O C:HOH2137 2.9 27.1 1.0
N C:ARG222 3.4 27.3 1.0
CB C:ARG222 3.7 31.0 1.0
CD1 C:TYR221 3.8 32.9 1.0
CA C:TYR221 3.9 23.6 1.0
OD1 C:ASN254 4.0 33.2 1.0
CD C:ARG222 4.0 46.9 1.0
CG2 C:ILE285 4.1 24.1 1.0
NH1 C:ARG222 4.1 65.6 1.0
CA C:GLY195 4.1 19.2 1.0
C C:TYR221 4.1 23.8 1.0
CG C:ARG222 4.1 37.4 1.0
CA C:ARG222 4.2 29.5 1.0
N C:GLY195 4.3 17.4 1.0
CE1 C:TYR221 4.3 34.7 1.0
O C:CYS220 4.4 21.5 1.0
CG1 C:VAL194 4.5 13.3 1.0
CG C:TYR221 4.7 27.1 1.0
NE C:ARG222 4.8 56.0 1.0
N C:TYR221 4.8 21.4 1.0
CZ C:ARG222 4.8 61.0 1.0
CB C:TYR221 4.8 23.4 1.0
C C:GLY195 4.9 20.2 1.0
CG C:ASN254 4.9 31.9 1.0
N C:GLY196 5.0 19.9 1.0

Chlorine binding site 6 out of 6 in 2woi

Go back to Chlorine Binding Sites List in 2woi
Chlorine binding site 6 out of 6 in the Trypanothione Reductase From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Trypanothione Reductase From Trypanosoma Brucei within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1487

b:32.2
occ:1.00
 O D:HOH2192 2.9 29.9 1.0
N D:ARG222 3.4 30.9 1.0
CG D:ARG222 3.6 37.2 1.0
CD1 D:TYR221 3.7 29.7 1.0
CA D:GLY195 3.8 22.5 1.0
CB D:ARG222 3.9 33.6 1.0
CA D:TYR221 4.1 27.1 1.0
CD D:ARG222 4.1 41.7 1.0
OD1 D:ASN254 4.2 38.3 1.0
CE1 D:TYR221 4.2 28.6 1.0
C D:TYR221 4.2 29.4 1.0
N D:GLY195 4.2 22.4 1.0
CG2 D:ILE285 4.3 23.8 1.0
CA D:ARG222 4.3 33.0 1.0
CG1 D:VAL194 4.5 20.7 1.0
O D:HOH2153 4.5 42.1 1.0
O D:CYS220 4.6 24.1 1.0
CG D:TYR221 4.6 30.1 1.0
CB D:ILE285 4.8 22.4 1.0
C D:GLY195 4.8 23.4 1.0
CB D:TYR221 4.8 27.1 1.0
N D:GLY196 4.9 21.8 1.0
C D:VAL194 5.0 22.3 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 13:04:51 2024

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