Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T21669 Target Info
Target Name Glutathione S-transferase P (GSTP1)
Synonyms GSTP11; GSTP1-1; GST3; GST classpi; GST class-pi; FAEES3
Target Type Clinical trial Target
Gene Name GSTP1
Biochemical Class Alkyl aryl transferase
UniProt ID
GSTP1_HUMAN
Ligand General Information  Top
Ligand Name L-Gamma-Glutamyl-S-(2-{[4-(3-Carboxypropyl)phenyl](2-Chloroethyl)amino}ethyl)-L-Cysteinylglycine Ligand Info
Canonical SMILES C1=CC(=CC=C1CCCC(=O)O)N(CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCCl
InChI 1S/C24H35ClN4O8S/c25-10-11-29(17-6-4-16(5-7-17)2-1-3-21(31)32)12-13-38-15-19(23(35)27-14-22(33)34)28-20(30)9-8-18(26)24(36)37/h4-7,18-19H,1-3,8-15,26H2,(H,27,35)(H,28,30)(H,31,32)(H,33,34)(H,36,37)/t18-,19-/m0/s1
InChIKey BQVGPQFUMPRIMA-OALUTQOASA-N
PubChem Compound ID 24832039
Drug Binding Sites of Target  Top
PDB ID: 3CSH      Crystal Structure of Glutathione Transferase Pi in complex with the Chlorambucil-Glutathione Conjugate
Method X-ray diffraction Resolution 1.55 Å Mutation No [1]
PDB Sequence
PPYTVVYFPV
10
RGRCAALRML
20
LADQGQSWKE
30
EVVTVETWQE
40
GSLKASCLYG
50

QLPKFQDGDL
60
TLYQSNTILR
70
HLGRTLGLYG
80
KDQQEAALVD
90
MVNDGVEDLR
100

CKYISLIYTN
110
YEAGKDDYVK
120
ALPGQLKPFE
130
TLLSQNQGGK
140
TFIVGDQISF
150

ADYNLLDLLL
160
IHEVLAPGCL
170
DAFPLLSAYV
180
GRLSARPKLK
190
AFLASPEYVN
200

LPINGNGKQ
Residue
Distance (Å)
TYR7
4.051
PHE8
3.518
PRO9
3.607
VAL10
3.721
ARG13
3.210
VAL35
3.421
TRP38
2.954
LYS44
2.768
GLY50
3.986
GLN51
2.921
LEU52
2.861
Residue
Distance (Å)
PRO53
3.619
GLN64
2.789
SER65
2.708
ASN66
4.571
GLU97
4.898
TYR108
3.738
PRO202
4.136
ASN204
4.272
GLY205
3.073
ASN206
4.631
GLY207
4.847
PDB ID: 3CSI      Crystal Structure of the Glutathione Transferase Pi allelic variant*C, I104V/A113V, in complex with the Chlorambucil-Glutathione Conjugate
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
PPYTVVYFPV
10
RGRCAALRML
20
LADQGQSWKE
30
EVVTVETWQE
40
GSLKASCLYG
50

QLPKFQDGDL
60
TLYQSNTILR
70
HLGRTLGLYG
80
KDQQEAALVD
90
MVNDGVEDLR
100

CKYVSLIYTN
110
YEVGKDDYVK
120
ALPGQLKPFE
130
TLLSQNQGGK
140
TFIVGDQISF
150

ADYNLLDLLL
160
IHEVLAPGCL
170
DAFPLLSAYV
180
GRLSARPKLK
190
AFLASPEYVN
200

LPINGNGKQ
Residue
Distance (Å)
TYR7
4.290
PHE8
3.538
PRO9
3.604
VAL10
3.160
ARG13
3.163
VAL33
4.646
THR34
3.810
VAL35
2.921
GLU36
4.733
TRP38
2.821
Residue
Distance (Å)
LYS44
2.721
GLY50
3.866
GLN51
2.963
LEU52
2.967
PRO53
3.486
GLN64
2.728
SER65
2.692
ASN66
4.545
TYR108
3.532
GLY205
3.460
References  Top
REF 1 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. 2008 Jun 27;380(1):131-44.

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