Receptor
PDB id Resolution Class Description Source Keywords
3IBH 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE GTT2 IN COMPLE GLUTATHIONE SACCHAROMYCES CEREVISIAE GLUTATHIONE S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURES OF YEAST GLUTATHIONE-S-TRANSFERASE GTT2 NEW CATALYTIC TYPE OF GST FAMILY. EMBO REP. V. 10 1320 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:234;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IBH 2.1 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF SACCHAROMYCES CEREVISIAE GTT2 IN COMPLE GLUTATHIONE SACCHAROMYCES CEREVISIAE GLUTATHIONE S-TRANSFERASE TRANSFERASE
Ref.: STRUCTURES OF YEAST GLUTATHIONE-S-TRANSFERASE GTT2 NEW CATALYTIC TYPE OF GST FAMILY. EMBO REP. V. 10 1320 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3ERG - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 3IBH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSH; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GDS 0.672727 0.837209
6 GS8 0.672727 0.840909
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 TS5 0.573529 0.880952
16 GSB 0.528571 0.878049
17 0HH 0.528571 0.782609
18 GSO 0.521127 0.857143
19 BOB 0.493506 0.75
20 GTB 0.493333 0.631579
21 GBI 0.486842 0.782609
22 48T 0.481013 0.8
23 ESG 0.480519 0.62069
24 GTD 0.480519 0.6
25 L9X 0.480519 0.62069
26 1R4 0.474359 0.62069
27 GIP 0.474359 0.6
28 GPS 0.468354 0.72
29 GPR 0.468354 0.72
30 GBP 0.468354 0.6
31 GAZ 0.457831 0.679245
32 GVX 0.45679 0.8
33 HFV 0.447761 0.8
34 ASV 0.446154 0.9
35 GNB 0.445783 0.6
36 VB1 0.444444 0.9
37 W05 0.444444 0.923077
38 LZ6 0.436782 0.692308
39 ACV 0.430769 0.878049
40 BCV 0.424242 0.9
41 CDH 0.424242 0.818182
42 2G2 0.42029 0.615385
43 HGA 0.42 0.622222
44 MEQ 0.411765 0.658537
45 M8F 0.411765 0.837209
46 TS4 0.410256 0.804348
47 M9F 0.405797 0.837209
48 M2W 0.4 0.8
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IBH; Ligand: GSH; Similar sites found: 261
This union binding pocket(no: 1) in the query (biounit: 3ibh.bio1) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QLX RM4 0.0007933 0.47034 None
2 3RF4 FUN 0.000757 0.44973 None
3 3SJ0 DXC 0.003815 0.43875 None
4 1UO5 PIH 0.01632 0.43812 None
5 2BOI MFU 0.001859 0.43349 None
6 1UO4 PIH 0.01627 0.42971 None
7 2C4I BTN 0.0004173 0.40493 None
8 4F4S EFO 0.01161 0.4003 None
9 4K7O EKZ 0.02419 0.40592 1.19048
10 1I0Z OXM 0.02086 0.41677 1.71674
11 4QED NAP 0.002538 0.40669 1.71674
12 2OD9 A1R NCA 0.002951 0.4044 1.71674
13 1PEA ACM 0.001222 0.46978 2.14592
14 1M5B BN1 0.0004334 0.46127 2.14592
15 1RZM E4P 0.002278 0.44913 2.14592
16 3F3E LEU 0.0008743 0.43205 2.14592
17 2B4Q NAP 0.002872 0.40481 2.14592
18 3V1U NAD 0.002318 0.40214 2.14592
19 9LDT NAD 0.004082 0.4008 2.14592
20 9LDB NAD 0.004122 0.40065 2.14592
21 1XX4 BAM 0.0001204 0.52927 2.57511
22 3JQ3 ADP 0.002494 0.41758 2.57511
23 3OND NAD 0.004977 0.41438 2.57511
24 3OND ADN 0.004977 0.41438 2.57511
25 1I36 NAP 0.000716 0.41413 2.57511
26 1B8U OAA 0.002294 0.4109 2.57511
27 3GTD MLI 0.009534 0.40892 2.57511
28 3T31 FAD 0.01338 0.4028 2.57511
29 2NX1 PEP 0.002821 0.40226 2.57511
30 1K1Y MAL 0.02808 0.40141 2.57511
31 3LZW NAP 0.01736 0.40052 2.57511
32 3LZW FAD 0.006997 0.40052 2.57511
33 5RHN 8BR 0.001235 0.41486 2.6087
34 3UEC ALA ARG TPO LYS 0.008185 0.42337 2.73973
35 4RJK PYR 0.02589 0.40573 2.97723
36 4G19 GSH 0.00003474 0.52594 3.00429
37 2E2R 2OH 0.0001287 0.4579 3.00429
38 1O9U ADZ 0.004516 0.45027 3.00429
39 1KOL NAD 0.0004042 0.44286 3.00429
40 1DSS NAD 0.0009107 0.41596 3.00429
41 4DYO SD4 0.004102 0.41398 3.00429
42 1TIW FAD 0.003197 0.41284 3.00429
43 1TIW TFB 0.003197 0.41284 3.00429
44 1YBH FAD 0.02214 0.40903 3.00429
45 1EB9 HBA 0.003409 0.40763 3.00429
46 2Q1S NAI 0.00632 0.40699 3.00429
47 4NTD FAD 0.005525 0.40424 3.00429
48 1DXY NAD 0.03772 0.40131 3.00429
49 3F81 STT 0.02033 0.41734 3.27869
50 3BHO B4P 0.04103 0.40836 3.36538
51 3QV9 QV7 0.001065 0.44997 3.43348
52 4M5P MLA 0.008746 0.44393 3.43348
53 1PL6 572 0.000424 0.43813 3.43348
54 3LTW HLZ 0.005584 0.42477 3.43348
55 2Y7G AAE 0.0006939 0.4238 3.43348
56 4B9E FAH 0.009837 0.41966 3.43348
57 1P9B IMO 0.0007424 0.41726 3.43348
58 4CMF PXG 0.005543 0.41429 3.43348
59 2WA4 069 0.002518 0.41261 3.43348
60 2Q1A 2KT 0.01133 0.411 3.43348
61 1GS5 NLG 0.002496 0.41088 3.43348
62 1GS5 ANP 0.002496 0.41088 3.43348
63 1R6W 164 0.0003658 0.40722 3.43348
64 1PL6 NAD 0.001338 0.40507 3.43348
65 2C31 ADP 0.0197 0.405 3.43348
66 2C31 TZD 0.02033 0.405 3.43348
67 1ECC PCP 0.001658 0.40373 3.43348
68 2GSD NAD 0.004718 0.40343 3.43348
69 1FIQ FAD 0.004545 0.40285 3.43348
70 1KTC NGA 0.01137 0.40069 3.43348
71 1Y2W NAG 0.00405 0.431 3.52113
72 3TKA CTN 0.0005844 0.51696 3.86266
73 1R6D NAD 0.001291 0.4407 3.86266
74 2F2U M77 0.0009638 0.43371 3.86266
75 3D3W NAP 0.0007351 0.4269 3.86266
76 4COQ SAN 0.005986 0.42342 3.86266
77 1R6D DAU 0.003948 0.42147 3.86266
78 1NNS ASP 0.00235 0.41859 3.86266
79 4OYA 1VE 0.02421 0.4118 3.86266
80 1QF5 GDP 0.006122 0.41102 3.86266
81 1QF5 RPL 0.006122 0.41102 3.86266
82 4HA6 FAD 0.005037 0.41063 3.86266
83 1C3V NDP 0.002203 0.41019 3.86266
84 4JK3 NAD 0.002159 0.40773 3.86266
85 1ZK7 FAD 0.006815 0.40756 3.86266
86 1PR9 NAP 0.003184 0.40714 3.86266
87 2NCD ADP 0.01094 0.40633 3.86266
88 3FXU TSU 0.001591 0.40605 3.86266
89 1E7S NAP 0.003646 0.40381 3.86266
90 1SS4 CIT 0.007374 0.4833 3.92157
91 1SS4 GSH 0.007243 0.4632 3.92157
92 3L4N GSH 0.00006266 0.53881 3.93701
93 1R37 NAD 0.000589 0.43442 4.03458
94 1H8G CHT 0.0287 0.42448 4.21053
95 2JFV FLC 0.001155 0.45533 4.29185
96 4NAO AKG 0.003352 0.44135 4.29185
97 3GE7 AFQ 0.001363 0.42019 4.29185
98 1DLJ UGA 0.006518 0.41164 4.29185
99 1WVG APR 0.001432 0.40926 4.29185
100 2ZJF BSU 0.004816 0.40641 4.29185
101 1QPB TPP 0.002016 0.40578 4.29185
102 2F5X ASP 0.02555 0.40364 4.29185
103 1DLJ NAI 0.01294 0.40039 4.29185
104 1JA9 NDP 0.02432 0.40026 4.37956
105 2Q37 3AL 0.0001809 0.48312 4.41989
106 3H86 AP5 0.001575 0.437 4.6875
107 2QCX PF1 0.0004337 0.46677 4.72103
108 1Q3Q ANP 0.002946 0.42788 4.72103
109 2XCG XCG 0.000965 0.42133 4.72103
110 4M51 BEZ 0.01274 0.42068 4.72103
111 1BDB NAD 0.0103 0.41617 4.72103
112 3Q9T FAY 0.00299 0.4139 4.72103
113 1OTH PAO 0.002385 0.41031 4.72103
114 4JWX 1N4 0.008226 0.40656 4.72103
115 2B7N NTM 0.01245 0.4039 4.72103
116 1OAA OAA 0.00857 0.40209 4.72103
117 1V7R CIT 0.01 0.44086 4.83871
118 1MQ0 BRD 0.0002614 0.40664 5
119 3MB5 SAM 0.00189 0.43188 5.15021
120 1B5E DCM 0.001731 0.42909 5.15021
121 1G0N PHH 0.001471 0.42832 5.15021
122 3DGB MUC 0.001211 0.42465 5.15021
123 4OB6 S2T 0.000675 0.42422 5.15021
124 4IVG ANP 0.004723 0.41691 5.15021
125 1QDS PGA 0.002666 0.41645 5.15021
126 3NYQ MCA 0.002254 0.41117 5.15021
127 3IU9 T07 0.01107 0.40806 5.15021
128 1Y9Q MED 0.002744 0.43856 5.20833
129 1JH7 UVC 0.0001266 0.48979 5.29101
130 2XD9 XD9 0.01752 0.42785 5.38922
131 4F8L GAL 0.007097 0.45813 5.51724
132 2VDJ HSE 0.00468 0.4417 5.5794
133 4AT0 FAD 0.0019 0.43003 5.5794
134 2J5V PCA 0.02402 0.4111 5.5794
135 1K6M AGS 0.0007746 0.40371 5.5794
136 2OFE NAG 0.002617 0.43947 5.6338
137 1C1L GAL BGC 0.002333 0.44865 5.83942
138 2ZWS PLM 0.002182 0.48637 6.00858
139 2PT9 2MH 0.0003248 0.44361 6.00858
140 2Z9V PXM 0.002118 0.43113 6.00858
141 1RM4 NDP 0.005314 0.42104 6.00858
142 4O1M NAD 0.001057 0.41996 6.00858
143 2HGZ PBF 0.0006773 0.41861 6.00858
144 1HDR NAD 0.006562 0.41072 6.00858
145 4EXO PYR 0.002729 0.45299 6.16438
146 4DN8 BMA 0.01152 0.41069 6.41026
147 2WW4 ADP 0.004124 0.42784 6.43777
148 1UXG FUM 0.00197 0.42046 6.43777
149 1UXG NAD 0.00197 0.42046 6.43777
150 1V6A TRE 0.006364 0.41651 6.43777
151 2XDQ MGX 0.02278 0.41483 6.43777
152 1CKM GTP 0.006554 0.40577 6.43777
153 2AE2 PTO 0.00606 0.4048 6.43777
154 2AE2 NAP 0.00606 0.4048 6.43777
155 1BTN I3P 0.002011 0.49979 6.60377
156 1ULE GLA GAL NAG 0.004799 0.44117 6.66667
157 1GU3 BGC BGC BGC BGC BGC 0.003358 0.42279 6.71141
158 3S9K CIT 0.001947 0.48419 6.77966
159 1Y75 NAG 0.0003653 0.45632 6.77966
160 2IZ1 ATR 0.0006794 0.46561 6.86695
161 3WBF API 0.001117 0.42324 6.86695
162 4GYW UDP 0.001311 0.41946 6.86695
163 3ZPG 5GP 0.02028 0.41738 6.86695
164 3U7Y FLC 0.03845 0.41677 6.86695
165 3WBF NAP 0.001622 0.41204 6.86695
166 1QJC PNS 0.008028 0.41016 6.96203
167 1NU4 MLA 0.02931 0.42397 7.2165
168 1EJE FMN 0.001867 0.40025 7.29167
169 2IXB A2G 0.001707 0.42271 7.29614
170 3MAG 3MA 0.02404 0.42073 7.29614
171 2IXB NAD 0.001201 0.41943 7.29614
172 2QA1 FAD 0.002871 0.41115 7.29614
173 1F1V DHY 0.004931 0.41076 7.29614
174 2BH9 NAP 0.001922 0.40799 7.29614
175 3NKS FAD 0.004184 0.40754 7.29614
176 2Y7P SAL 0.002439 0.42858 7.33945
177 1SB8 UD2 0.006005 0.41457 7.72532
178 2ZJ5 ADP 0.01025 0.40756 7.72532
179 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.00736 0.40172 7.72532
180 2OBM ADP 0.02603 0.40151 7.72532
181 2IYG FMN 0.004724 0.40225 8.06452
182 2WCI GSH 0.002455 0.45166 8.14815
183 1H2B NAJ 0.001638 0.41736 8.15451
184 2NVK NAP 0.005975 0.41236 8.15451
185 3ISO GSH 0.02245 0.40677 8.25688
186 1G8S MET 0.003571 0.43344 8.26087
187 2V5E SCR 0.0006455 0.50337 8.5
188 1D6H COA 0.0001128 0.47148 8.58369
189 1Z44 NPO 0.007426 0.45704 8.58369
190 1P4C FMN 0.009908 0.41446 8.58369
191 4G4S LDZ 0.0006621 0.40254 8.58369
192 1YOA FMN 0.02376 0.42906 8.80503
193 3GJB AKG 0.0052 0.40982 9.01288
194 2EWM NAD 0.002491 0.40832 9.01288
195 3B1F NAD 0.001197 0.40668 9.01288
196 1QO0 BMD 0.0006278 0.46714 9.18367
197 3R51 MMA 0.0006755 0.4917 9.375
198 2ITM XUL 0.006764 0.42704 9.44206
199 3WO0 ALA 0.002866 0.41234 9.44206
200 3WO0 ADP 0.002866 0.41234 9.44206
201 4W6Z 8ID 0.0007795 0.43263 9.87124
202 4JP3 CIT 0.001151 0.42279 9.87124
203 4EPM AMP 0.001663 0.40369 9.87124
204 3C1O NAP 0.001884 0.40357 9.87124
205 3LA3 2FT 0.01693 0.41479 9.87654
206 1GXU 2HP 0.006062 0.43207 9.89011
207 2XKO AKG 0.02454 0.40597 10.1124
208 1X1T NAD 0.009889 0.41687 10.3004
209 1TDF NAP 0.0119 0.41369 10.7296
210 4C6F NCD 0.003753 0.41065 10.7296
211 4C6F DOR 0.003753 0.41065 10.7296
212 1TDF FAD 0.00803 0.40576 10.7296
213 1H9A NAP 0.005197 0.40078 10.7296
214 1HE1 AF3 0.02078 0.4064 11.1111
215 1RYI FAD 0.006955 0.40358 11.1588
216 3BY8 MLT 0.008075 0.42364 11.2676
217 1XE7 GUN 0.001251 0.47827 11.33
218 4N7C AEF 0.006077 0.42937 11.3636
219 3N5O GSH 0.000002619 0.53574 11.588
220 1T8U UAP SGN IDS SGN 0.003674 0.41066 11.588
221 2XK9 XK9 0.002901 0.4098 11.588
222 2YC5 6BC 0.002852 0.41125 11.8421
223 2WUL GSH 0.003598 0.44019 11.8644
224 1UF5 CDT 0.002583 0.41698 12.4464
225 4BC5 5FX 0.0142 0.41114 12.4464
226 5KQA GSH 0.01391 0.44124 12.8788
227 4JNJ BTN 0.03025 0.40856 13.0435
228 2HFK E4H 0.00281 0.42601 13.7339
229 3C8E GSH 0.0002165 0.48838 14.1631
230 3PVT 3HC 0.00208 0.41848 14.1631
231 2C7G FAD 0.01388 0.4029 14.5923
232 4F0B GDS 0.0001549 0.46101 14.7321
233 3EW2 BTN 0.001476 0.43189 14.8148
234 1TU3 GNP 0.001873 0.40529 15.2047
235 4AGS GSH 0.0000009795 0.62739 15.4506
236 2YCD GTB 0.0004486 0.47342 16.087
237 1I2B USQ 0.004956 0.41928 16.7382
238 1I2B UPG 0.004956 0.41928 16.7382
239 1I2B NAD 0.004956 0.41928 16.7382
240 3QQA TCH 0.001725 0.40138 17.1296
241 3JUC PCA 0.02642 0.40109 17.6471
242 2Q8H TF4 0.01313 0.42693 18.4549
243 3P7I P7I 0.006039 0.41216 18.4549
244 3WD6 GSH 0.00002247 0.56048 19.3133
245 2V6K TGG 0.00002941 0.49214 19.6262
246 3QDT A2G GAL 0.003519 0.44767 22.3776
247 3QDY A2G GAL 0.007016 0.43321 22.3776
248 3QDY CBS 0.0165 0.40919 22.3776
249 3T1A 5MA 0.0008192 0.40387 24.0343
250 2JAC GSH 0.00001172 0.58017 24.5455
251 2E1A MSE 0.005212 0.40979 25.3333
252 4TR1 GSH 0.000867 0.47949 28.2609
253 1PD2 GSH 0.00008381 0.4038 30.1508
254 5H5L GSH 0.04046 0.40869 31.1881
255 4G10 GSH 0.0000001018 0.51634 31.3305
256 2YLD CMO 0.01346 0.40765 37.0079
257 2ON5 GSH 0.0003434 0.49755 37.3786
258 3W8S GSH 0.0001011 0.40542 37.3786
259 1K0D GSH 0.001017 0.41956 40.7725
260 3GX0 GDS 0.00002417 0.50289 42.7907
261 5F06 GSH 0.0005182 0.50837 43.5185
Feedback