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Chlorine in PDB 3csi: Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate

Enzymatic activity of Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate

All present enzymatic activity of Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate:
2.5.1.18;

Protein crystallography data

The structure of Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate, PDB code: 3csi 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) 25.98 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 68.800, 89.160, 74.500, 90.00, 96.99, 90.00
R / Rfree (%) 16.6 / 22.2

Other elements in 3csi:

The structure of Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate also contains other interesting chemical elements:

Calcium (Ca) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate (pdb code 3csi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate, PDB code: 3csi:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3csi

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Chlorine binding site 1 out of 8 in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, 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 the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:22.0
occ:1.00
 O A:HOH256 3.1 15.1 1.0
O A:HOH273 3.1 13.6 1.0
O A:HOH234 3.2 10.7 1.0
O A:HOH235 3.5 19.5 1.0
CG A:ARG13 3.7 10.5 1.0
CG2 A:VAL104 3.8 9.6 1.0
OH A:TYR7 3.8 15.9 1.0
N A:ARG13 3.9 10.4 1.0
CA A:GLY12 4.1 10.2 1.0
C12 A:LZ6212 4.2 29.7 0.7
CD A:ARG13 4.2 10.5 1.0
C A:GLY12 4.3 10.0 1.0
CB A:ARG13 4.4 10.5 1.0
NE A:ARG13 4.4 10.8 1.0
CE2 A:TYR108 4.5 17.6 1.0
OH A:TYR108 4.6 13.9 1.0
CG1 A:VAL104 4.7 11.8 1.0
O A:HOH228 4.7 12.7 1.0
CA A:ARG13 4.7 10.6 1.0
S13 A:LZ6212 4.7 29.5 0.7
CB2 A:GSH213 4.8 13.3 0.3
CB A:VAL104 4.9 12.5 1.0

Chlorine binding site 2 out of 8 in 3csi

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Chlorine binding site 2 out of 8 in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, 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 the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl212

b:42.6
occ:0.70
 CL10 A:LZ6212 0.0 42.6 0.7
C9 A:LZ6212 1.8 37.0 0.7
C8 A:LZ6212 2.7 34.3 0.7
CA3 A:GSH213 3.2 12.8 0.3
C24 A:LZ6212 3.6 19.5 0.7
O31 A:GSH213 3.9 13.7 0.3
N7 A:LZ6212 3.9 32.6 0.7
N23 A:LZ6212 4.0 19.6 0.7
N3 A:GSH213 4.0 11.6 0.3
C3 A:GSH213 4.0 13.7 0.3
C2 A:LZ6212 4.1 32.8 0.7
C25 A:LZ6212 4.4 20.5 0.7
CD1 A:TRP38 4.5 21.1 1.0
C1 A:LZ6212 4.5 32.8 0.7
NE1 A:TRP38 4.5 21.5 1.0
O26 A:LZ6212 4.7 20.9 0.7
O A:HOH332 4.7 35.0 1.0
C11 A:LZ6212 4.8 31.6 0.7
CZ A:PHE8 5.0 18.1 1.0

Chlorine binding site 3 out of 8 in 3csi

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Chlorine binding site 3 out of 8 in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, 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 the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl214

b:26.1
occ:1.00
 O B:HOH255 3.1 16.0 1.0
O B:HOH281 3.1 20.2 1.0
O B:HOH254 3.2 18.6 1.0
O B:HOH275 3.4 12.2 1.0
CG2 B:VAL104 3.7 14.2 1.0
CG B:ARG13 3.7 12.8 1.0
OH B:TYR7 4.0 16.1 1.0
N B:ARG13 4.0 12.3 1.0
CD B:ARG13 4.2 12.9 1.0
CA B:GLY12 4.2 12.9 1.0
NE B:ARG13 4.2 14.6 1.0
C B:GLY12 4.4 11.8 1.0
CE2 B:TYR108 4.5 17.8 1.0
CB B:ARG13 4.5 12.8 1.0
CG1 B:VAL104 4.5 15.8 1.0
C12 B:LZ6216 4.6 28.8 0.7
OH B:TYR108 4.7 16.8 1.0
CB B:VAL104 4.8 15.4 1.0
S13 B:LZ6216 4.8 29.4 0.7
CA B:ARG13 4.9 12.9 1.0
O B:HOH226 4.9 8.9 1.0
C20 B:LZ6216 4.9 25.4 0.7

Chlorine binding site 4 out of 8 in 3csi

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Chlorine binding site 4 out of 8 in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, 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 the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl216

b:41.6
occ:0.70
 CL10 B:LZ6216 0.0 41.6 0.7
C9 B:LZ6216 1.8 37.2 0.7
C8 B:LZ6216 2.8 34.8 0.7
CA3 B:GSH217 3.4 15.9 0.3
C24 B:LZ6216 3.7 20.1 0.7
O31 B:GSH217 4.0 15.8 0.3
N7 B:LZ6216 4.1 32.9 0.7
N23 B:LZ6216 4.1 20.8 0.7
C25 B:LZ6216 4.1 19.7 0.7
C3 B:GSH217 4.1 16.5 0.3
O B:HOH330 4.3 29.4 1.0
O27 B:LZ6216 4.4 19.7 0.7
N3 B:GSH217 4.4 16.2 0.3
O B:HOH321 4.4 37.4 1.0
O26 B:LZ6216 4.6 18.1 0.7
C6 B:LZ6216 4.7 33.2 0.7
NE1 B:TRP38 4.8 24.7 1.0
C1 B:LZ6216 4.9 33.3 0.7
C11 B:LZ6216 4.9 31.0 0.7
CD1 B:TRP38 4.9 27.8 1.0

Chlorine binding site 5 out of 8 in 3csi

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Chlorine binding site 5 out of 8 in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, 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 5 of Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl210

b:25.6
occ:1.00
 O C:HOH272 3.0 17.7 1.0
O C:HOH230 3.1 19.8 1.0
O C:HOH237 3.4 11.3 1.0
O C:HOH309 3.5 25.4 1.0
CG C:ARG13 3.6 12.0 1.0
CG2 C:VAL104 3.8 16.3 1.0
OH C:TYR7 4.0 14.8 1.0
N C:ARG13 4.0 11.9 1.0
C12 C:LZ6211 4.1 31.8 0.7
CA C:GLY12 4.2 11.3 1.0
CD C:ARG13 4.2 11.2 1.0
NE C:ARG13 4.4 12.7 1.0
C C:GLY12 4.4 11.6 1.0
CB C:ARG13 4.5 12.1 1.0
CG1 C:VAL104 4.5 16.3 1.0
CE2 C:TYR108 4.6 23.5 1.0
OH C:TYR108 4.7 20.9 1.0
OE1 C:GSH212 4.7 10.3 0.3
S13 C:LZ6211 4.7 29.9 0.7
CB C:VAL104 4.8 19.1 1.0
CA C:ARG13 4.8 12.0 1.0
O C:HOH216 4.8 12.2 1.0

Chlorine binding site 6 out of 8 in 3csi

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Chlorine binding site 6 out of 8 in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, 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 6 of Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl211

b:45.6
occ:0.70
 CL10 C:LZ6211 0.0 45.6 0.7
C9 C:LZ6211 1.8 40.0 0.7
C8 C:LZ6211 2.6 36.9 0.7
N7 C:LZ6211 3.6 34.3 0.7
C2 C:LZ6211 3.6 33.7 0.7
CA3 C:GSH212 3.8 8.3 0.3
C24 C:LZ6211 4.0 22.9 0.7
C1 C:LZ6211 4.1 33.5 0.7
N3 C:GSH212 4.2 8.9 0.3
N23 C:LZ6211 4.3 20.6 0.7
C25 C:LZ6211 4.6 23.2 0.7
O26 C:LZ6211 4.7 24.1 0.7
C11 C:LZ6211 4.7 32.9 0.7
CZ C:PHE8 4.8 17.3 1.0
C3 C:LZ6211 4.8 34.1 0.7
CD1 C:TRP38 4.8 19.1 1.0
NE1 C:TRP38 5.0 20.1 1.0

Chlorine binding site 7 out of 8 in 3csi

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Chlorine binding site 7 out of 8 in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, 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 7 of Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl212

b:24.7
occ:1.00
 O D:HOH470 3.0 14.6 1.0
O D:HOH463 3.2 18.6 1.0
O D:HOH474 3.2 18.3 1.0
O D:HOH489 3.3 16.6 1.0
CG D:ARG13 3.6 11.7 1.0
CG2 D:VAL104 3.8 20.7 1.0
OH D:TYR7 4.0 15.4 1.0
CD D:ARG13 4.1 12.0 1.0
N D:ARG13 4.2 11.6 1.0
CA D:GLY12 4.2 11.9 1.0
NE D:ARG13 4.2 12.2 1.0
C12 D:LZ6214 4.4 29.4 0.7
CG1 D:VAL104 4.5 21.2 1.0
C D:GLY12 4.5 11.2 1.0
CB D:ARG13 4.5 11.7 1.0
CE2 D:TYR108 4.6 18.3 1.0
O D:HOH471 4.7 8.8 1.0
CB D:VAL104 4.8 19.5 1.0
OH D:TYR108 4.8 17.5 1.0
S13 D:LZ6214 4.8 26.9 0.7
C20 D:LZ6214 4.9 22.6 0.7
CA D:ARG13 4.9 11.4 1.0
OE1 D:GSH215 5.0 5.5 0.3

Chlorine binding site 8 out of 8 in 3csi

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Chlorine binding site 8 out of 8 in the Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, 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 8 of Crystal Structure of the Glutathione Transferase Pi Allelic Variant*C, I104V/A113V, in Complex with the Chlorambucil-Glutathione Conjugate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl214

b:44.0
occ:0.70
 CL10 D:LZ6214 0.0 44.0 0.7
C9 D:LZ6214 1.8 39.0 0.7
C8 D:LZ6214 2.7 35.5 0.7
C24 D:LZ6214 3.5 17.5 0.7
O D:HOH537 3.6 30.2 1.0
N23 D:LZ6214 3.8 14.9 0.7
N7 D:LZ6214 4.0 34.8 0.7
C25 D:LZ6214 4.1 18.1 0.7
CA3 D:GSH215 4.3 4.9 0.3
O27 D:LZ6214 4.4 18.7 0.7
N3 D:GSH215 4.6 5.7 0.3
O26 D:LZ6214 4.7 19.2 0.7
C6 D:LZ6214 4.7 34.7 0.7
C3 D:GSH215 4.7 3.5 0.3
C11 D:LZ6214 4.8 32.4 0.7
C1 D:LZ6214 4.8 35.1 0.7

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 17:48:48 2024

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