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Chlorine in PDB 3csh: Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate

Enzymatic activity of Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate

All present enzymatic activity of Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate:
2.5.1.18;

Protein crystallography data

The structure of Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate, PDB code: 3csh was solved by L.J.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 18.69 / 1.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 77.346, 89.358, 68.946, 90.00, 98.03, 90.00
R / Rfree (%) 17 / 20

Other elements in 3csh:

The structure of Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate (pdb code 3csh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate, PDB code: 3csh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3csh

Go back to Chlorine Binding Sites List in 3csh
Chlorine binding site 1 out of 4 in the Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate


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 Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:18.0
occ:0.80
 O A:HOH250 2.9 15.6 1.0
O A:HOH488 2.9 24.7 1.0
O A:HOH249 3.2 13.9 1.0
O A:HOH517 3.4 12.4 0.8
SG2 A:GSH213 3.6 3.0 0.2
CG A:ARG13 3.6 7.4 1.0
N A:ARG13 3.8 8.0 1.0
CD1 A:ILE104 3.9 10.1 1.0
CA A:GLY12 3.9 9.1 1.0
OH A:TYR7 3.9 10.7 1.0
C A:GLY12 4.1 9.3 1.0
CG1 A:ILE104 4.1 11.8 1.0
O A:HOH487 4.2 12.9 1.0
CD A:ARG13 4.3 6.9 1.0
CB A:ARG13 4.3 8.2 1.0
NE A:ARG13 4.4 8.4 1.0
C12 A:LZ6212 4.5 20.8 0.8
O A:HOH224 4.5 11.3 1.0
CA A:ARG13 4.6 7.2 1.0
CE2 A:TYR108 4.7 16.5 1.0
OH A:TYR108 4.8 16.7 1.0
CG2 A:ILE104 4.9 12.6 1.0

Chlorine binding site 2 out of 4 in 3csh

Go back to Chlorine Binding Sites List in 3csh
Chlorine binding site 2 out of 4 in the Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate


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 Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl212

b:39.6
occ:0.80
 CL10 A:LZ6212 0.0 39.6 0.8
C9 A:LZ6212 1.8 32.6 0.8
C8 A:LZ6212 2.7 28.6 0.8
CA3 A:GSH213 3.5 6.7 0.2
C24 A:LZ6212 3.6 15.3 0.8
N23 A:LZ6212 3.8 14.4 0.8
N7 A:LZ6212 4.1 25.4 0.8
C25 A:LZ6212 4.2 16.2 0.8
C3 A:GSH213 4.3 6.0 0.2
N3 A:GSH213 4.3 7.9 0.2
O A:HOH399 4.3 31.0 1.0
O A:HOH379 4.4 42.6 1.0
O27 A:LZ6212 4.4 17.4 0.8
O A:HOH496 4.5 31.8 1.0
O32 A:GSH213 4.5 5.5 0.2
C6 A:LZ6212 4.6 25.9 0.8
NE1 A:TRP38 4.6 13.1 1.0
CD1 A:TRP38 4.7 13.4 1.0
C1 A:LZ6212 4.8 25.7 0.8
C11 A:LZ6212 5.0 23.0 0.8
O26 A:LZ6212 5.0 15.6 0.8

Chlorine binding site 3 out of 4 in 3csh

Go back to Chlorine Binding Sites List in 3csh
Chlorine binding site 3 out of 4 in the Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate


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 Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl212

b:24.3
occ:1.00
 O B:HOH521 3.0 16.7 1.0
O B:HOH431 3.3 14.6 1.0
O B:HOH708 3.5 15.5 0.8
SG2 B:GSH215 3.6 3.7 0.2
CD1 B:ILE104 3.6 12.7 1.0
CG B:ARG13 3.6 8.9 1.0
N B:ARG13 3.8 8.8 1.0
CA B:GLY12 3.9 9.8 1.0
OH B:TYR7 3.9 11.4 1.0
CG1 B:ILE104 4.0 11.4 1.0
O B:HOH578 4.0 14.5 1.0
C B:GLY12 4.1 9.2 1.0
CD B:ARG13 4.2 7.0 1.0
CB B:ARG13 4.3 8.4 1.0
NE B:ARG13 4.4 8.3 1.0
O B:HOH444 4.5 12.2 1.0
C12 B:LZ6214 4.6 26.6 0.8
CA B:ARG13 4.6 8.5 1.0
CE2 B:TYR108 4.7 14.7 1.0
OH B:TYR108 4.8 16.5 1.0
CG2 B:ILE104 4.9 12.5 1.0

Chlorine binding site 4 out of 4 in 3csh

Go back to Chlorine Binding Sites List in 3csh
Chlorine binding site 4 out of 4 in the Crystal Structure of Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate


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 Glutathione Transferase Pi in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl214

b:47.0
occ:0.80
 CL10 B:LZ6214 0.0 47.0 0.8
C9 B:LZ6214 1.8 42.5 0.8
C8 B:LZ6214 2.7 38.9 0.8
CA3 B:GSH215 3.6 7.0 0.2
N7 B:LZ6214 3.9 36.1 0.8
C6 B:LZ6214 4.1 37.6 0.8
C24 B:LZ6214 4.1 17.3 0.8
C3 B:GSH215 4.3 7.3 0.2
O31 B:GSH215 4.3 8.3 0.2
N3 B:GSH215 4.3 6.9 0.2
CD1 B:TRP38 4.4 18.1 1.0
C1 B:LZ6214 4.5 37.0 0.8
NE1 B:TRP38 4.5 19.0 1.0
N23 B:LZ6214 4.5 17.2 0.8
C25 B:LZ6214 4.7 18.7 0.8
O26 B:LZ6214 4.7 18.0 0.8
O B:HOH691 4.8 36.7 1.0
O B:HOH604 5.0 29.4 1.0

Reference:

L.J.Parker, S.Ciccone, L.C.Italiano, A.Primavera, A.J.Oakley, C.J.Morton, N.C.Hancock, M.L.Bello, M.W.Parker. The Anti-Cancer Drug Chlorambucil As A Substrate For the Human Polymorphic Enzyme Glutathione Transferase P1-1: Kinetic Properties and Crystallographic Characterisation of Allelic Variants. J.Mol.Biol. V. 380 131 2008.
ISSN: ISSN 0022-2836
PubMed: 18511072
DOI: 10.1016/J.JMB.2008.04.066
Page generated: Sat Jul 20 17:48:33 2024

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