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Chlorine in PDB 1gxf: Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard

Enzymatic activity of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard

All present enzymatic activity of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard:
1.6.4.8;

Protein crystallography data

The structure of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard, PDB code: 1gxf was solved by C.S.Bond, M.R.Peterson, T.J.Vickers, A.H.Fairlamb, W.N.Hunter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.00 / 2.7
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 93.100, 93.100, 156.600, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 25

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard (pdb code 1gxf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard, PDB code: 1gxf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1gxf

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Chlorine binding site 1 out of 6 in the Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1501

b:59.0
occ:0.50
 CL1 A:QUM1501 0.0 59.0 0.5
C6 A:QUM1501 1.7 58.2 0.5
C5 A:QUM1501 2.7 57.2 0.5
C7 A:QUM1501 2.7 57.9 0.5
C8 A:QUM1501 4.0 56.7 0.5
C14 A:QUM1501 4.0 55.5 0.5
C13 A:QUM1501 4.5 55.4 0.5

Chlorine binding site 2 out of 6 in 1gxf

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Chlorine binding site 2 out of 6 in the Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1502

b:58.6
occ:0.50
 CL1 A:QUM1502 0.0 58.6 0.5
C6 A:QUM1502 1.7 58.1 0.5
C5 A:QUM1502 2.7 57.5 0.5
C7 A:QUM1502 2.7 57.9 0.5
OG A:SER110 3.1 72.2 1.0
O A:SER110 3.6 62.2 1.0
CB A:SER110 3.8 63.1 1.0
C A:SER110 3.9 62.1 1.0
C8 A:QUM1502 4.0 56.7 0.5
C14 A:QUM1502 4.0 56.4 0.5
C22 A:QUM1501 4.0 62.4 0.5
C27 A:QUM1501 4.2 68.3 0.5
C28 A:QUM1501 4.3 71.5 0.5
N A:TYR111 4.4 62.8 1.0
CA A:SER110 4.5 60.6 1.0
CD2 A:TYR111 4.5 67.2 1.0
C13 A:QUM1502 4.5 55.4 0.5
CE2 A:TYR111 4.6 67.8 1.0
CA A:TYR111 4.8 63.9 1.0
CB A:MET114 4.9 68.9 1.0
C23 A:QUM1501 4.9 64.7 0.5
OE2 A:GLU113 5.0 80.6 1.0

Chlorine binding site 3 out of 6 in 1gxf

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Chlorine binding site 3 out of 6 in the Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1502

b:57.4
occ:0.50
 CL3 A:QUM1502 0.0 57.4 0.5
C28 A:QUM1502 1.8 57.1 0.5
C27 A:QUM1502 2.7 55.7 0.5
N24 A:QUM1502 2.8 53.2 0.5
C23 A:QUM1502 3.2 52.3 0.5
C12 A:QUM1502 3.4 55.2 0.5
C11 A:QUM1502 3.6 55.8 0.5
C9 A:QUM1502 3.6 54.5 0.5
C22 A:QUM1502 3.6 52.4 0.5
C1 A:QUM1502 3.8 55.7 0.5
N10 A:QUM1502 4.0 55.9 0.5
C13 A:QUM1502 4.0 55.4 0.5
C25 A:QUM1502 4.1 50.9 0.5
C4 A:QUM1502 4.2 55.6 0.5
N18 A:QUM1502 4.2 53.9 0.5
C14 A:QUM1502 4.2 56.4 0.5
C2 A:QUM1502 4.3 56.7 0.5
C3 A:QUM1502 4.5 56.2 0.5
C21 A:QUM1502 4.7 52.4 0.5
C20 A:QUM1502 4.7 51.4 0.5
C19 A:QUM1502 4.8 52.7 0.5
C8 A:QUM1502 4.9 56.7 0.5

Chlorine binding site 4 out of 6 in 1gxf

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Chlorine binding site 4 out of 6 in the Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1501

b:59.2
occ:0.50
 CL1 B:QUM1501 0.0 59.2 0.5
C6 B:QUM1501 1.7 58.2 0.5
C5 B:QUM1501 2.7 57.2 0.5
C7 B:QUM1501 2.7 58.0 0.5
C8 B:QUM1501 4.0 56.8 0.5
C14 B:QUM1501 4.0 55.5 0.5
C13 B:QUM1501 4.5 55.5 0.5

Chlorine binding site 5 out of 6 in 1gxf

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Chlorine binding site 5 out of 6 in the Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1502

b:58.5
occ:0.50
 CL1 B:QUM1502 0.0 58.5 0.5
C6 B:QUM1502 1.7 58.1 0.5
C5 B:QUM1502 2.7 57.5 0.5
C7 B:QUM1502 2.7 57.9 0.5
OG B:SER110 3.2 72.4 1.0
O B:SER110 3.6 62.3 1.0
CB B:SER110 3.9 63.2 1.0
C B:SER110 3.9 62.1 1.0
C8 B:QUM1502 4.0 56.7 0.5
C14 B:QUM1502 4.0 56.3 0.5
C22 B:QUM1501 4.0 62.4 0.5
C27 B:QUM1501 4.2 68.3 0.5
C28 B:QUM1501 4.3 71.6 0.5
N B:TYR111 4.4 62.9 1.0
C13 B:QUM1502 4.5 55.5 0.5
CA B:SER110 4.5 60.6 1.0
CA B:TYR111 4.7 63.9 1.0
CB B:MET114 4.8 68.9 1.0
C23 B:QUM1501 4.9 64.7 0.5
CD2 B:TYR111 4.9 67.2 1.0

Chlorine binding site 6 out of 6 in 1gxf

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Chlorine binding site 6 out of 6 in the Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Trypanosoma Cruzi Trypanothione Reductase in Complex with the Inhibitor Quinacrine Mustard within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1502

b:57.5
occ:0.50
 CL3 B:QUM1502 0.0 57.5 0.5
C28 B:QUM1502 1.8 57.2 0.5
C27 B:QUM1502 2.7 55.7 0.5
N24 B:QUM1502 2.8 53.2 0.5
C23 B:QUM1502 3.3 52.3 0.5
C12 B:QUM1502 3.4 55.2 0.5
C11 B:QUM1502 3.6 55.8 0.5
C9 B:QUM1502 3.6 54.6 0.5
C1 B:QUM1502 3.8 55.7 0.5
C22 B:QUM1502 3.9 52.5 0.5
N10 B:QUM1502 3.9 55.9 0.5
C13 B:QUM1502 4.0 55.5 0.5
C25 B:QUM1502 4.1 50.9 0.5
C4 B:QUM1502 4.1 55.6 0.5
C14 B:QUM1502 4.2 56.3 0.5
N18 B:QUM1502 4.2 53.9 0.5
C2 B:QUM1502 4.3 56.7 0.5
C3 B:QUM1502 4.5 56.3 0.5
C20 B:QUM1502 4.7 51.4 0.5
C19 B:QUM1502 4.9 52.6 0.5
C21 B:QUM1502 4.9 52.4 0.5
C8 B:QUM1502 4.9 56.7 0.5

Reference:

A.Saravanamuthu, T.J.Vickers, C.S.Bond, M.R.Peterson, W.N.Hunter, A.H.Fairlamb. Two Interacting Binding Sites For Quinacrine Derivatives in the Active Site of Trypanothione Reductase: A Template For Drug Design J.Biol.Chem. V. 279 29493 2004.
ISSN: ISSN 0021-9258
PubMed: 15102853
DOI: 10.1074/JBC.M403187200
Page generated: Sat Dec 12 08:36:29 2020

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