Receptor
PDB id Resolution Class Description Source Keywords
1R5A 2.5 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE ANOPHELES CRACENS GLUTATHIONE S-TRANSFERASE GST GLUTATHIONE GSH MOSQUITO DETOXIFICATION XENOBIOTICS
Ref.: IDENTIFICATION, CHARACTERIZATION AND STRUCTURE OF A NEW DELTA CLASS GLUTATHIONE TRANSFERASE ISOENZYME. BIOCHEM.J. V. 388 763 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:1001;
A:1002;
A:1003;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
GTS A:1004;
Valid;
none;
submit data
355.322 C10 H17 N3 O9 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1R5A 2.5 Å EC: 2.5.1.18 GLUTATHIONE S-TRANSFERASE ANOPHELES CRACENS GLUTATHIONE S-TRANSFERASE GST GLUTATHIONE GSH MOSQUITO DETOXIFICATION XENOBIOTICS
Ref.: IDENTIFICATION, CHARACTERIZATION AND STRUCTURE OF A NEW DELTA CLASS GLUTATHIONE TRANSFERASE ISOENZYME. BIOCHEM.J. V. 388 763 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3VWX - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2IMK - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 3ZMK - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 4GSN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3ZML - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2IMI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 4PNF - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 4YH2 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 1V2A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
10 1JLV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3WYW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 1PN9 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4PNG - GSF C10 H17 N3 O8 S C(CC(=O)N[....
14 1R5A - GTS C10 H17 N3 O9 S C(CC(=O)N[....
15 3G7J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
16 3F6D - GTX C16 H30 N3 O6 S CCCCCCSC[C....
17 3F63 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTS; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 GTS 1 1
2 GSH 0.672727 0.660714
3 GDS 0.627119 0.661017
4 GS8 0.627119 0.785714
5 GSM 0.616667 0.6
6 GSF 0.616667 0.910714
7 AHE 0.606557 0.610169
8 HGD 0.596774 0.661017
9 TGG 0.575758 0.637931
10 GSB 0.541667 0.6
11 HGS 0.516129 0.684211
12 HCG 0.507937 0.649123
13 3GC 0.482143 0.607143
14 GVX 0.46988 0.612903
15 TS5 0.441558 0.606557
16 GCG 0.44 0.622951
17 TS4 0.425 0.645161
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1R5A; Ligand: GTS; Similar sites found: 319
This union binding pocket(no: 1) in the query (biounit: 1r5a.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ON5 GSH 0.00006128 0.51584 None
2 1NU4 MLA 0.001467 0.47901 None
3 3BY8 MLT 0.0009642 0.44916 None
4 1UO4 PIH 0.00523 0.44004 None
5 2OYS FMN 0.001795 0.43039 None
6 3TA2 AKG 0.00387 0.4279 None
7 1UO5 PIH 0.02057 0.41822 None
8 4A6F SEP 0.0218 0.40872 None
9 4Q3F TLA 0.006242 0.40714 None
10 2H6B 3C4 0.03817 0.40683 None
11 4NPT 017 0.00147 0.40589 None
12 4K7O EKZ 0.00951 0.40528 None
13 2BOI MFU 0.004083 0.40338 None
14 5KQA GSH 0.04172 0.40215 None
15 1TDF NAP 0.01346 0.43652 0.917431
16 1TDF FAD 0.02826 0.40778 0.917431
17 3ISO GSH 0.005012 0.42645 1.37615
18 2WCI GSH 0.001151 0.41 1.48148
19 2BZ1 TAU 0.004918 0.45122 1.53061
20 2XI7 XI7 0.002829 0.46393 1.63043
21 3S9K CIT 0.004429 0.46946 1.69492
22 4JCA CIT 0.02701 0.40399 1.79641
23 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.003743 0.44152 1.83486
24 2PWY SAH 0.00181 0.43387 1.83486
25 4KCF AKM 0.02237 0.41467 1.83486
26 4KCF FMN 0.006081 0.40115 1.83486
27 2WCV FUC 0.002523 0.40616 2.14286
28 3PJU C2E 0.0009189 0.45107 2.29358
29 1WTC ACP 0.003187 0.42626 2.29358
30 1E7S NAP 0.006208 0.4231 2.29358
31 1VDC FAD 0.01404 0.4223 2.29358
32 4NTD FAD 0.009257 0.42226 2.29358
33 2J0W ADP 0.002293 0.42008 2.29358
34 1A69 FMB 0.02576 0.41859 2.29358
35 3FS8 ACO 0.04849 0.41494 2.29358
36 1F74 NAY 0.002987 0.41335 2.29358
37 1A59 COA 0.00008704 0.40984 2.29358
38 3VKX T3 0.007052 0.40538 2.29358
39 3FKQ ATP 0.0002293 0.40094 2.29358
40 1M1B SPV 0.00653 0.4006 2.29358
41 1NN5 ANP 0.0175 0.40145 2.32558
42 1NN5 2DT 0.0175 0.40145 2.32558
43 2F01 BTN 0.02631 0.41996 2.3622
44 3R51 MMA 0.01313 0.41218 2.5
45 3MAG 3MA 0.008514 0.42938 2.75229
46 3Q3C NAD 0.01427 0.42504 2.75229
47 1GAD NAD 0.004998 0.4204 2.75229
48 4GYW UDP 0.00802 0.41834 2.75229
49 2Q3M MLA 0.01062 0.41663 2.75229
50 2X61 CH 0.009894 0.41561 2.75229
51 3VPD ANP 0.004806 0.41303 2.75229
52 3U1T MLI 0.0081 0.40836 2.75229
53 3IO3 ADP 0.005157 0.40807 2.75229
54 4NAO AKG 0.008962 0.40642 2.75229
55 2YK7 CSF 0.008767 0.40066 2.75229
56 1BTN I3P 0.007547 0.43961 2.83019
57 3BHO B4P 0.03151 0.40058 2.88462
58 3W8S GSH 0.00002781 0.49827 2.91262
59 4NC7 I3C 0.0007285 0.45453 3.0303
60 1H9G COA MYR 0.001124 0.44742 3.21101
61 2YVF NAD 0.009995 0.43768 3.21101
62 2YVF FAD 0.009672 0.43768 3.21101
63 2V7T SAH 0.01855 0.43699 3.21101
64 1GSA GSH 0.005366 0.43563 3.21101
65 1H16 PYR 0.003404 0.43231 3.21101
66 1U7Z PMT 0.006911 0.4223 3.21101
67 2YBQ UP2 0.009103 0.4205 3.21101
68 1GSA ADP 0.01564 0.42018 3.21101
69 1TIW FAD 0.01081 0.41931 3.21101
70 1TIW TFB 0.01081 0.41931 3.21101
71 2OWZ CIT 0.003695 0.41681 3.21101
72 2P69 PLP 0.002637 0.41672 3.21101
73 2XK9 XK9 0.01144 0.41402 3.21101
74 1CKM GTP 0.001589 0.41382 3.21101
75 4O8A 2OP 0.01272 0.41284 3.21101
76 4JLV ADP 0.02562 0.40901 3.21101
77 3E6J DR2 0.02247 0.40437 3.21101
78 3RKR NAP 0.004183 0.40297 3.21101
79 1RRC ADP 0.01104 0.4 3.21101
80 4BMO FMN 0.0004818 0.46106 3.36134
81 1Y2W NAG 0.007069 0.40484 3.52113
82 3H86 AP5 0.0391 0.40534 3.64583
83 4M5P MLA 0.002085 0.46013 3.66972
84 3BL6 FMC 0.001091 0.43509 3.66972
85 1UXG FUM 0.006066 0.43029 3.66972
86 1UXG NAD 0.006066 0.43029 3.66972
87 2QQF A1R 0.003887 0.42344 3.66972
88 2CKM AA7 0.01315 0.41843 3.66972
89 3D3W NAP 0.01193 0.41212 3.66972
90 4LSJ LSJ 0.005223 0.41156 3.66972
91 2AEB ABH 0.01339 0.41051 3.66972
92 2HGS ADP 0.00766 0.4065 3.66972
93 1G8S MET 0.007771 0.40309 3.66972
94 2P1M IHP 0.002589 0.43077 3.75
95 2ZJ3 G6P 0.00411 0.41395 4
96 3EJ0 11X 0.005037 0.40245 4.08163
97 2WGC SIA GAL BGC 0.00558 0.44831 4.09357
98 1WGC SIA GAL BGC 0.03164 0.40049 4.09357
99 4INB 1F6 0.004435 0.41261 4.10959
100 1BGQ RDC 0.000503 0.46198 4.12844
101 1FIQ SAL 0.001426 0.45036 4.12844
102 2CSN CKI 0.0009325 0.44917 4.12844
103 3GWT 066 0.002784 0.43666 4.12844
104 1I2B USQ 0.008711 0.43628 4.12844
105 1I2B UPG 0.008711 0.43628 4.12844
106 1I2B NAD 0.008711 0.43628 4.12844
107 2IMP NAI 0.01727 0.43461 4.12844
108 3C1O NAP 0.002386 0.43063 4.12844
109 3OZG SSI 0.001323 0.42731 4.12844
110 2PT9 2MH 0.005815 0.4267 4.12844
111 1C0I FAD 0.01077 0.42583 4.12844
112 1C0I BE2 0.01077 0.42583 4.12844
113 2PT9 S4M 0.004155 0.42224 4.12844
114 3LTW HLZ 0.002948 0.42098 4.12844
115 3DAG FEG 0.005469 0.41728 4.12844
116 3ZY6 GFB 0.004395 0.41461 4.12844
117 5E65 5N6 GAL 0.003114 0.41373 4.12844
118 4IOK ADP 0.007624 0.41273 4.12844
119 1ZED PNP 0.006473 0.41267 4.12844
120 3JDW ORN 0.003224 0.41204 4.12844
121 1FIQ FAD 0.01622 0.40747 4.12844
122 3KJI ADP 0.004228 0.40739 4.12844
123 3CQD ATP 0.0192 0.40738 4.12844
124 1FIQ MTE 0.01301 0.40693 4.12844
125 2HGZ PBF 0.009175 0.40644 4.12844
126 4HZO COA 0.004038 0.40357 4.12844
127 2IMP LAC 0.007498 0.4034 4.12844
128 2HMT NAI 0.02597 0.41022 4.16667
129 2B82 ADN 0.007066 0.40623 4.2654
130 4RJK PYR 0.0008129 0.49255 4.58716
131 1P9P SAH 0.002218 0.4285 4.58716
132 3U4C NDP 0.003759 0.42843 4.58716
133 3WCS MAN NAG 0.0009853 0.42773 4.58716
134 2Q09 DI6 0.0008601 0.42397 4.58716
135 1DSS NAD 0.004653 0.42019 4.58716
136 1XX4 BAM 0.009177 0.41968 4.58716
137 4BT5 23B 0.001307 0.41705 4.58716
138 2J7T 274 0.007717 0.41526 4.58716
139 1WUR 8DG 0.005564 0.41218 4.58716
140 3TO7 COA 0.01847 0.4091 4.58716
141 4LIT AKG 0.004615 0.40678 4.58716
142 3WCS MAN NAG GAL 0.001508 0.4052 4.58716
143 2VDJ HSE 0.01329 0.40505 4.58716
144 2DKH 3HB 0.02432 0.40477 4.58716
145 1H2K OGA 0.007236 0.40441 4.58716
146 1R6W 164 0.0004374 0.40347 4.58716
147 3CBG SAH 0.006132 0.40308 4.58716
148 4C0C WVH 0.03395 0.4026 4.58716
149 2BNE U5P 0.02224 0.40099 4.58716
150 1ULE GLA GAL NAG 0.005788 0.4217 4.66667
151 2Q37 3AL 0.0008343 0.43714 4.97238
152 1RYI GOA 0.003198 0.46693 5.04587
153 1HEX NAD 0.00136 0.44552 5.04587
154 4G19 GSH 0.001831 0.44358 5.04587
155 1OMZ UD2 0.005334 0.43764 5.04587
156 4WBD ADP 0.00221 0.43328 5.04587
157 1PDZ PGA 0.00004041 0.42901 5.04587
158 4B16 NAG 0.01077 0.42424 5.04587
159 1T26 GBD 0.04258 0.42116 5.04587
160 1T26 NAI 0.04258 0.42116 5.04587
161 2EFJ SAH 0.003509 0.41273 5.04587
162 1DKU AP2 0.009338 0.40974 5.04587
163 1XVV CCQ 0.02162 0.40703 5.04587
164 1B8U OAA 0.01527 0.40635 5.04587
165 1FP1 HCC 0.005867 0.40582 5.04587
166 3QV9 QV7 0.00515 0.40482 5.04587
167 2IZ1 ATR 0.007285 0.40428 5.04587
168 4WVH ASP HIS ASP ALA HIS ALA 0.003391 0.40127 5.04587
169 5D63 FUC GLA GLA 0.009035 0.4003 5.04587
170 3HY3 10F 0.002446 0.4285 5.41872
171 4NES UD1 0.002497 0.4207 5.50459
172 4N02 FNR 0.01875 0.41963 5.50459
173 2Q8H TF4 0.01381 0.41112 5.50459
174 3VHZ L2P GLC MAN SGA 0.04526 0.40968 5.50459
175 3VHZ SOG 0.03993 0.40968 5.50459
176 3CXO 1N5 0.0126 0.40876 5.50459
177 3L4N GSH 0.000031 0.53583 5.51181
178 2QLX RM4 0.006829 0.41164 5.55556
179 2OFE NAG 0.00188 0.42927 5.6338
180 2OFD NGA 0.007203 0.40449 5.6338
181 1QJC PNS 0.02661 0.41303 5.6962
182 1OFH ADP 0.01338 0.4011 5.74713
183 2GJ3 FAD 0.01086 0.4109 5.83333
184 1SS4 GSH 0.0006419 0.50833 5.88235
185 2NLI LAC 0.001551 0.46703 5.9633
186 2NLI FMN 0.001551 0.46703 5.9633
187 1O9U ADZ 0.003313 0.44096 5.9633
188 2JC9 ADN 0.001144 0.42518 5.9633
189 3ZPG 5GP 0.01125 0.41542 5.9633
190 2C7G ODP 0.02769 0.41327 5.9633
191 2C7G FAD 0.02863 0.41327 5.9633
192 1Y7P RIP 0.01397 0.40406 5.9633
193 1JA9 PYQ 0.01512 0.4029 5.9633
194 1T8U UAP SGN IDS SGN 0.02681 0.40197 5.9633
195 1V1A KDG 0.008739 0.4016 5.9633
196 3GE7 AFQ 0.002086 0.4446 6.42202
197 4O1M NAD 0.002737 0.43563 6.42202
198 1QF5 RPL 0.01424 0.42201 6.42202
199 1QF5 GDP 0.01424 0.42201 6.42202
200 1OTH PAO 0.0093 0.41559 6.42202
201 4QVH FLC 0.02634 0.41405 6.42202
202 3SIX GDP 0.0007294 0.4095 6.42202
203 1Q3Q ANP 0.04601 0.40306 6.42202
204 1MG1 MAL 0.009342 0.40297 6.42202
205 4TR1 GSH 0.0002954 0.4876 6.52174
206 1PD2 GSH 0.00004879 0.47366 6.53266
207 3N5O GSH 0.00000372 0.58583 6.88073
208 1B74 DGN 0.001185 0.45337 6.88073
209 1IYE PGU 0.003204 0.43407 6.88073
210 4HZD COA 0.008653 0.42037 6.88073
211 4PLG NAI 0.0118 0.41663 6.88073
212 4PLG OXM 0.0118 0.41663 6.88073
213 2HXT EHM 0.002404 0.41476 6.88073
214 4HA6 PXM 0.00297 0.4146 6.88073
215 3B9Z CO2 0.005014 0.41118 6.88073
216 2W8Q SIN 0.009513 0.40527 6.88073
217 2V5E SCR 0.001344 0.46972 6.93069
218 1SC3 MLI 0.007631 0.41617 7.30337
219 1Z42 HBA 0.003017 0.47002 7.33945
220 3Q9T FAY 0.002243 0.44915 7.33945
221 1R27 MGD 0.003337 0.43941 7.33945
222 1WVG CXY 0.00293 0.42356 7.33945
223 1LTH NAD 0.01799 0.42045 7.33945
224 2C31 TZD 0.03116 0.41981 7.33945
225 2XDQ MGX 0.01005 0.41777 7.33945
226 9LDT OXM 0.0151 0.41681 7.33945
227 1R37 NAD 0.01256 0.41227 7.33945
228 2OZE AGS 0.004884 0.40902 7.33945
229 1Z44 NPO 0.03602 0.40519 7.33945
230 3WUD GLC GAL 0.01018 0.4104 7.35294
231 1Y1A GSH 0.02283 0.41413 7.65027
232 2Q97 ATP 0.00996 0.40183 7.75194
233 2BO4 FLC 0.001538 0.44022 7.79817
234 4LWA Q13 0.006168 0.43099 7.79817
235 1KBJ FMN 0.003877 0.42349 7.79817
236 4W6Z ETF 0.008257 0.42189 7.79817
237 3O03 NAP 0.02948 0.41334 7.79817
238 3L24 GOA 0.01709 0.40665 7.79817
239 2QCX PF1 0.006304 0.40123 7.79817
240 3WD6 GSH 0.0000002836 0.5864 8.25688
241 4R33 SAH 0.005227 0.42751 8.25688
242 4R33 TRP 0.005227 0.42751 8.25688
243 2Z9V PXM 0.001431 0.42134 8.25688
244 1ZFJ IMP 0.015 0.41767 8.25688
245 3IHB TRS 0.01814 0.41626 8.25688
246 3IHB GLU 0.01165 0.40138 8.25688
247 3TKA CTN 0.001842 0.47624 8.7156
248 3UH0 TSB 0.00343 0.42247 8.7156
249 1KC7 PPR 0.004565 0.41937 8.7156
250 2YIV NBN 0.005467 0.41591 8.7156
251 3AHC TPP 0.01043 0.41102 8.7156
252 2VJJ RAM GLC GAL NAG NAG GLC 0.03545 0.40518 8.7156
253 1NHK CMP 0.01525 0.40275 9.02778
254 3FPZ AHZ 0.003315 0.46862 9.17431
255 3UR0 SVR 0.01673 0.41641 9.17431
256 3ZS7 ATP 0.005478 0.41246 9.17431
257 4PO2 ASN ARG LEU LEU LEU THR GLY 0.006866 0.41165 9.17431
258 1NZY BCA 0.01384 0.40324 9.17431
259 4EXO PYR 0.0002263 0.48639 9.58904
260 1T57 FMN 0.006318 0.40992 9.70874
261 3UIE ADX 0.001391 0.42406 10
262 1KOL NAD 0.02516 0.41715 10.0917
263 4MWV BCZ 0.01347 0.41412 10.0917
264 4G1V FAD 0.008791 0.41153 10.0917
265 1WDA BAG 0.003585 0.40035 10.0917
266 2D37 FMN 0.003502 0.42684 10.2273
267 2D37 NAD 0.003796 0.42684 10.2273
268 2AMV BIN 0.03848 0.40391 10.5505
269 2VQ5 LDP 0.005981 0.42863 10.9453
270 2GSD NAD 0.004854 0.43123 11.0092
271 3ZGE ASP 0.009351 0.4121 11.0092
272 3SQG COM 0.007211 0.43302 11.4679
273 1XMV ADP 0.04299 0.4024 11.4679
274 3IOI 1GW 0.01964 0.40166 11.4679
275 3LM9 ADP 0.001109 0.40279 11.5894
276 2BGM NAJ 0.01681 0.4246 11.9266
277 4IHQ ADP 0.003436 0.40105 11.9266
278 1JAC AMG 0.007779 0.43136 12.0301
279 2Y6P CTP 0.002164 0.40041 12.3853
280 2X2T GAL NGA 0.003949 0.4373 12.4183
281 3QDY CBS 0.005092 0.41727 12.5874
282 3QDW NDG 0.006625 0.41222 12.5874
283 3QDW A2G 0.01387 0.41103 12.5874
284 2JAC GSH 0.000011 0.56136 12.7273
285 3E5P PPI 0.001283 0.50901 12.844
286 3UEC ALA ARG TPO LYS 0.006688 0.41204 13.0137
287 4OYA 1VE 0.03261 0.42849 13.3028
288 3WO0 ADP 0.01768 0.40795 13.3028
289 3WO0 ALA 0.01768 0.40795 13.3028
290 2PTZ PAH 0.004034 0.4082 13.7615
291 1NVU GTP 0.0009698 0.47968 14.4578
292 2ZWS PLM 0.002384 0.46786 14.6789
293 4AGS GSH 0.0000004296 0.62101 15.1376
294 2YYJ FAD 0.007252 0.45359 15.1376
295 2YYJ 4HP 0.007252 0.45359 15.1376
296 1YS4 NAP 0.002611 0.4256 15.5963
297 1PTR PRB 0.01077 0.40289 16
298 1V6A TRE 0.004378 0.40771 16.055
299 2DTX BMA 0.0263 0.40326 16.9725
300 1RZM E4P 0.004694 0.41884 17.8899
301 4F8L GAL 0.0151 0.42538 17.931
302 1YOA FMN 0.02409 0.41456 18.239
303 4G10 GSH 0.00000001009 0.62911 20.1835
304 1QO0 BMD 0.0006216 0.44965 20.1835
305 1PEA ACM 0.007754 0.41585 20.1835
306 1Q3P GLU ALA GLN THR ARG LEU 0.0004181 0.40205 20.1835
307 1TU3 GNP 0.003312 0.42633 21.519
308 1K0D GSH 0.00001966 0.54462 22.4771
309 2BLE 5GP 0.01689 0.42584 22.9358
310 3RHC GSH 0.0001791 0.48609 23.8938
311 2YCD GTB 0.0002955 0.45558 27.0642
312 4F0B GDS 0.000003385 0.47647 31.1927
313 5F06 GSH 0.003974 0.44605 32.8704
314 3C8E GSH 0.000001279 0.59572 35.7798
315 5F05 GSH 0.001968 0.4614 35.8491
316 5ECP GSH 0.01476 0.42589 36.6972
317 2V6K TGG 0.0000383 0.53578 36.9159
318 3GX0 GDS 0.0000008271 0.50969 40
319 4ZB6 GDS 0.005176 0.41059 40.367
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