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 Di-Glutathione-Phenylarsine Ligand Info
Canonical SMILES C1=CC=C(C=C1)[As](SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChI 1S/C26H37AsN6O12S2/c28-15(25(42)43)6-8-19(34)32-17(23(40)30-10-21(36)37)12-46-27(14-4-2-1-3-5-14)47-13-18(24(41)31-11-22(38)39)33-20(35)9-7-16(29)26(44)45/h1-5,15-18H,6-13,28-29H2,(H,30,40)(H,31,41)(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t15-,16-,17-,18-/m0/s1
InChIKey PIQQHKNUDQAGPN-XSLAGTTESA-N
PubChem Compound ID 122197554
Drug Binding Sites of Target  Top
PDB ID: 5DAL      Crystal Structure of human Glutathione Transferase Pi complexed with a metalloid in the presence of Glutathione
Method X-ray diffraction Resolution 1.50 Å Mutation No [1]
PDB Sequence
> Chain A
MPPYTVVYFP
9
VRGRAALRML
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
> Chain B
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 [Chain]
Distance (Å)
TYR7[A]
2.530
PHE8[A]
2.334
PRO9[A]
3.757
VAL10[A]
2.057
GLY12[A]
4.285
ARG13[A]
1.904
VAL35[A]
2.966
TRP38[A]
2.109
LYS44[A]
1.686
GLY50[A]
3.723
GLN51[A]
1.990
LEU52[A]
1.538
PRO53[A]
2.677
GLN64[A]
2.062
SER65[A]
2.143
ASN66[A]
3.621
CYS101[A]
4.871
ILE104[A]
2.466
TYR108[A]
3.103
ASN204[A]
4.555
GLY205[A]
3.066
ASP94[A]
4.212
ASP98[A]
2.472
Residue [Chain]
Distance (Å)
LYS102[A]
4.815
ASP94[B]
4.333
ASP98[B]
2.334
TYR7[B]
2.534
PHE8[B]
1.992
PRO9[B]
3.896
VAL10[B]
2.234
GLY12[B]
4.378
ARG13[B]
1.905
VAL35[B]
3.087
TRP38[B]
2.249
LYS44[B]
1.907
GLY50[B]
3.541
GLN51[B]
2.130
LEU52[B]
1.593
PRO53[B]
2.703
GLN64[B]
2.030
SER65[B]
1.737
ASN66[B]
3.745
GLU97[B]
4.483
ILE104[B]
2.633
TYR108[B]
3.017
GLY205[B]
2.656
PDB ID: 5DDL      Crystal Structure of WT Human Glutathione Transferase Pi soaked with a metalloid then back-soaked with glutathione
Method X-ray diffraction Resolution 1.98 Å Mutation No [2]
PDB Sequence
MPPYTVVYFP
9
VRGRCAALRM
19
LLADQGQSWK
29
EEVVTVETWQ
39
EGSLKASCLY
49

GQLPKFQDGD
59
LTLYQSNTIL
69
RHLGRTLGLY
79
GKDQQEAALV
89
DMVNDGVEDL
99

RCKYISLIYT
109
NYEAGKDDYV
119
KALPGQLKPF
129
ETLLSQNQGG
139
KTFIVGDQIS
149

FADYNLLDLL
159
LIHEVLAPGC
169
LDAFPLLSAY
179
VGRLSARPKL
189
KAFLASPEYV
199

NLPINGNGKQ
209
Residue
Distance (Å)
TYR7
3.027
PHE8
2.683
PRO9
4.421
VAL10
3.011
ARG13
1.865
VAL35
3.520
TRP38
2.149
LYS44
1.846
GLY50
3.661
GLN51
2.263
Residue
Distance (Å)
LEU52
2.058
PRO53
2.608
GLN64
2.566
SER65
1.889
ASN66
3.966
GLU97
4.763
CYS101
3.913
ILE104
2.448
TYR108
3.199
GLY205
3.146
References  Top
REF 1 Visualisation of Organoarsenic Human Glutathione Transferase P1-1 Complexes: Metabolism of Arsenic-based Therapeutics
REF 2 Visualisation of Organoarsenic Human Glutathione Transferase P1-1 Complexes: Metabolism of Arsenic-based Therapeutics

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