Receptor
PDB id Resolution Class Description Source Keywords
1U3I 1.89 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF GLUTATHIONE S-TRANFERASE FROM SCHISTOSO SCHISTOSOMA MANSONI GST FOLD TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI GLUTATHION S-TRANSFERASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:301;
Valid;
none;
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307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U3I 1.89 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF GLUTATHIONE S-TRANFERASE FROM SCHISTOSO SCHISTOSOMA MANSONI GST FOLD TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI GLUTATHION S-TRANSFERASE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 54 families.
1 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 2ON5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1OE7 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2CAQ Kd = 285 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2C80 Kd = 4.7 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
5 2CA8 Kd = 22 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2F8F Kd = 21 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1OE8 Kd = 9 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
9 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
12 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
14 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
15 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
18 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
19 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
20 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 2VCT - ASD C19 H26 O2 C[C@]12CCC....
23 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 1Q4J - GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
26 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
27 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
28 1VF1 - 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 : 1U3I; Ligand: GSH; Similar sites found: 269
This union binding pocket(no: 1) in the query (biounit: 1u3i.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RHC GSH 0.000257 0.49082 None
2 2JAC GSH 0.000919 0.45653 None
3 2ALG DAO 0.002916 0.43301 None
4 2ALG HP6 0.002916 0.43301 None
5 1UO4 PIH 0.01865 0.40678 None
6 1WGC SIA GAL BGC 0.01918 0.40617 None
7 1U7Z PMT 0.002736 0.4508 1.4218
8 1XVV CCQ 0.004097 0.44953 1.4218
9 2YC5 6BC 0.004602 0.44285 1.4218
10 3GEG NAD 0.004121 0.4361 1.4218
11 1H8P PC 0.005111 0.42606 1.83486
12 3WBF API 0.0009582 0.47157 1.89573
13 3WBF NAP 0.0007172 0.47157 1.89573
14 1TIW FAD 0.002004 0.4629 1.89573
15 1TIW TFB 0.002004 0.4629 1.89573
16 3MAG 3MA 0.002495 0.45011 1.89573
17 4O8A 2OP 0.004551 0.42844 1.89573
18 1R37 NAD 0.01331 0.42052 1.89573
19 1GAD NAD 0.01768 0.4064 1.89573
20 1XX4 BAM 0.01588 0.40275 1.89573
21 1SBZ FMN 0.007566 0.42944 2.03046
22 3UEC ALA ARG TPO LYS 0.006334 0.40731 2.05479
23 4TR1 GSH 0.01133 0.40156 2.17391
24 2PFC PLM 0.002664 0.42186 2.18579
25 3TCT 3MI 0.007976 0.44648 2.3622
26 2YCD GTB 0.00004865 0.53273 2.36967
27 2BNE U5P 0.003109 0.44888 2.36967
28 2YVF FAD 0.02835 0.42445 2.36967
29 2YVF NAD 0.02917 0.42445 2.36967
30 1IYE PGU 0.01121 0.42046 2.36967
31 3SSO SAH 0.007356 0.41557 2.36967
32 3PJU C2E 0.01296 0.41244 2.36967
33 3IL6 B83 0.01194 0.4047 2.36967
34 1GEX PLP HSA 0.01939 0.40324 2.36967
35 2B82 ADN 0.01636 0.40045 2.36967
36 3U5S FAD 0.005294 0.42177 2.38095
37 1RYI GOA 0.0007324 0.50052 2.8436
38 3TKA CTN 0.0005741 0.49658 2.8436
39 1SAZ ACP 0.01822 0.44142 2.8436
40 4USQ FAD 0.00553 0.43803 2.8436
41 4KCF AKM 0.004072 0.43017 2.8436
42 3V1U NAD 0.006328 0.42488 2.8436
43 1UXG FUM 0.01452 0.42291 2.8436
44 1UXG NAD 0.01452 0.42291 2.8436
45 1JN2 SFP 0.03912 0.42208 2.8436
46 2NLI FMN 0.02916 0.4178 2.8436
47 2NLI LAC 0.02916 0.4178 2.8436
48 3WYW GSH 0.01662 0.41773 2.8436
49 1ZED PNP 0.004656 0.41311 2.8436
50 1TOI HCI 0.01452 0.41288 2.8436
51 2HGZ PBF 0.01104 0.41267 2.8436
52 1PL6 572 0.02147 0.40986 2.8436
53 3CXO 3LR 0.01833 0.40831 2.8436
54 2ZJ5 ADP 0.003075 0.40796 2.8436
55 4TMK T5A 0.02391 0.4066 2.8436
56 3BL6 FMC 0.01008 0.40606 2.8436
57 2ZJ3 G6P 0.01257 0.40373 2.8436
58 4KCF FMN 0.008451 0.40097 2.8436
59 2UZ2 BTN 0.005907 0.41196 3.07692
60 1V2X SAM 0.006975 0.41479 3.09278
61 1JA9 NDP 0.02979 0.42748 3.28467
62 3ZPG 5GP 0.005648 0.42401 3.31754
63 1H9G COA MYR 0.007254 0.4237 3.31754
64 3ICC NAP 0.01251 0.41948 3.31754
65 1UJ5 5RP 0.004304 0.41319 3.31754
66 2PT9 2MH 0.01976 0.41261 3.31754
67 1D3V ABH 0.01196 0.4126 3.31754
68 1VDC FAD 0.03944 0.40997 3.31754
69 2PT9 S4M 0.01407 0.40945 3.31754
70 1UKW FAD 0.02807 0.40856 3.31754
71 3IOI 1GW 0.0265 0.40455 3.31754
72 1OMZ UD2 0.0456 0.40383 3.31754
73 1YBH FAD 0.03897 0.40371 3.31754
74 4JCA CIT 0.0009608 0.4706 3.59281
75 1ZGA SAH 0.009154 0.40177 3.64146
76 2QLX RM4 0.006763 0.40608 3.7037
77 2ZWS PLM 0.0001638 0.52222 3.79147
78 1TDF NAP 0.00509 0.46684 3.79147
79 1TDF FAD 0.002447 0.46684 3.79147
80 2DTX BMA 0.001811 0.46604 3.79147
81 2IMP NAI 0.009509 0.45667 3.79147
82 1JIL 485 0.001226 0.44734 3.79147
83 1BGQ RDC 0.003302 0.43893 3.79147
84 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.007325 0.43876 3.79147
85 4IOK ADP 0.003582 0.43735 3.79147
86 2V7T SAH 0.03515 0.43168 3.79147
87 1DSS NAD 0.005593 0.42725 3.79147
88 4PLG OXM 0.01197 0.42582 3.79147
89 4PLG NAI 0.01197 0.42582 3.79147
90 1P72 ADP 0.008609 0.42567 3.79147
91 3B1F NAD 0.007062 0.41804 3.79147
92 2BGM NAJ 0.03828 0.41612 3.79147
93 2X61 CH 0.02438 0.41332 3.79147
94 2X61 NGA GAL SIA 0.04879 0.4109 3.79147
95 4HZD COA 0.02774 0.40682 3.79147
96 1NW5 SAM 0.01209 0.40446 3.79147
97 1CL2 PPG 0.01482 0.40063 3.79147
98 1T57 FMN 0.003273 0.43262 3.8835
99 3UIE ADX 0.003418 0.41975 4
100 2BZ1 TAU 0.003412 0.45363 4.08163
101 3O03 NAP 0.01525 0.40928 4.12371
102 3ZLM ANP 0.006107 0.4154 4.25532
103 4G10 GSH 0.000002305 0.55585 4.2654
104 2Q3M MLA 0.001494 0.45127 4.2654
105 4HA6 FAD 0.005983 0.44573 4.2654
106 2OYS FMN 0.001671 0.44349 4.2654
107 9LDB NAD 0.006996 0.42976 4.2654
108 2J7T 274 0.00726 0.42644 4.2654
109 2C4I BTN 0.002745 0.42604 4.2654
110 1YS4 NAP 0.004955 0.42476 4.2654
111 1OAA OAA 0.01928 0.42169 4.2654
112 2QIA U20 0.027 0.42122 4.2654
113 3GWT 066 0.0114 0.42013 4.2654
114 1J5P NAD 0.01875 0.40659 4.2654
115 5YAS FAC 0.006544 0.40316 4.2654
116 1QJC PNS 0.03461 0.41595 4.43038
117 1SS4 GSH 0.00382 0.45588 4.57516
118 1SS4 CIT 0.01272 0.45297 4.57516
119 2GSD NAD 0.004503 0.44328 4.73934
120 2EWM NAD 0.00401 0.44071 4.73934
121 1R27 MGD 0.008168 0.43247 4.73934
122 2P41 SAH 0.006843 0.41328 4.73934
123 3QQA TCH 0.009169 0.41309 4.73934
124 2HXT EHM 0.00538 0.41148 4.73934
125 1WTC ACP 0.00111 0.41082 4.73934
126 2Q8H TF4 0.01104 0.41023 4.73934
127 3OZG SSI 0.007862 0.40671 4.73934
128 2IUW AKG 0.005329 0.40422 4.73934
129 3F81 STT 0.01424 0.40499 4.91803
130 1YOA FMN 0.004841 0.44571 5.03145
131 4LWM MHO 0.004985 0.43653 5.06912
132 3VHZ SOG 0.00656 0.45633 5.21327
133 2XDQ MGX 0.001843 0.44697 5.21327
134 3MB5 SAM 0.01557 0.43097 5.21327
135 3LZW NAP 0.02848 0.42309 5.21327
136 3VHZ L2P GLC MAN SGA 0.03963 0.42042 5.21327
137 4DL8 UMP AF3 PO4 0.007097 0.41446 5.21327
138 2H6B 3C4 0.04988 0.40915 5.21327
139 3LZW FAD 0.03622 0.4043 5.21327
140 3RKR NAP 0.008468 0.40093 5.21327
141 1TU3 GNP 0.004305 0.43229 5.26316
142 4C0X AQN 0.01973 0.40928 5.41872
143 4C0X FMN 0.01526 0.40928 5.41872
144 2CSN CKI 0.00311 0.43855 5.6872
145 3RFV NAI 0.004852 0.43292 5.6872
146 2P1M IHP 0.005042 0.42925 5.6872
147 1WVG APR 0.00579 0.42659 5.6872
148 3RFV 15L 0.01015 0.4172 5.6872
149 4HVK PMP 0.002932 0.41483 5.6872
150 3ZGE ASP 0.008508 0.40833 5.6872
151 1SOW NAD 0.02284 0.40752 5.6872
152 4KQI NIO 0.02216 0.40697 5.6872
153 4KQI RBZ 0.02216 0.40697 5.6872
154 3TXO 07U 0.006986 0.40671 5.6872
155 2AEB ABH 0.02756 0.4054 5.6872
156 1P9B GDP 0.009832 0.4046 5.6872
157 2GJ3 FAD 0.002394 0.43482 5.83333
158 3TA2 ATP 0.01406 0.41888 5.9322
159 3TA2 AKG 0.02794 0.4 5.9322
160 3LTW HLZ 0.0001963 0.46386 6.16114
161 2V6K TGG 0.002347 0.45671 6.16114
162 4O1M NAD 0.002447 0.44906 6.16114
163 2C31 ADP 0.03362 0.42591 6.16114
164 3Q9T FAY 0.01448 0.42297 6.16114
165 1OWB NAD 0.01181 0.41882 6.16114
166 2J8Z NAP 0.01531 0.41184 6.16114
167 3BS8 PMP 0.005111 0.41008 6.16114
168 2YBQ SAH 0.00915 0.40969 6.16114
169 2YBQ UP2 0.03048 0.40592 6.16114
170 3DAG FEG 0.02074 0.40194 6.16114
171 2F01 BTQ 0.01234 0.44476 6.29921
172 2F01 BTN 0.02353 0.43087 6.29921
173 1DL7 NCH 0.03352 0.4017 6.42202
174 2AMV BIN 0.001632 0.4779 6.63507
175 2PTZ PAH 0.0005523 0.45544 6.63507
176 1Q0H FOM 0.004361 0.45404 6.63507
177 1Q0H NDP 0.03122 0.41488 6.63507
178 2CKM AA7 0.02835 0.41202 6.63507
179 2HW1 ANP 0.01447 0.40277 6.63507
180 1ULE GLA GAL NAG 0.004008 0.42311 6.66667
181 1SC3 MLI 0.0009011 0.45236 6.81818
182 1DLJ UGA 0.002685 0.46756 7.109
183 1DLJ NAI 0.002685 0.46756 7.109
184 1X54 4AD 0.003595 0.43419 7.109
185 3C1O NAP 0.00477 0.42877 7.109
186 3SQG COM 0.007679 0.42593 7.109
187 1A8R GTP 0.007447 0.41356 7.109
188 2C5S AMP 0.0006834 0.41216 7.109
189 4R33 SAH 0.02435 0.40734 7.109
190 4R33 TRP 0.02435 0.40734 7.109
191 3PNL ADP 0.01335 0.40594 7.109
192 4RNV HBA 0.01215 0.40067 7.109
193 1QRD FAD 0.01947 0.40027 7.109
194 4RJK PYR 0.001007 0.48121 7.58294
195 3FS8 ACO 0.01714 0.44276 7.58294
196 1JQ5 NAD 0.04125 0.43921 7.58294
197 4LWA Q13 0.008981 0.43364 7.58294
198 1O9U ADZ 0.004819 0.42727 7.58294
199 2R00 OEG 0.0004854 0.42383 7.58294
200 1Y8O ADP 0.00217 0.42295 7.58294
201 1C0I BE2 0.005785 0.44822 8.05687
202 1C0I FAD 0.005785 0.44822 8.05687
203 4GYW UDP 0.005683 0.4351 8.05687
204 3U4C NDP 0.006113 0.4298 8.05687
205 2NX1 RP5 0.006896 0.42609 8.05687
206 4G19 GSH 0.008302 0.41853 8.05687
207 1RZM E4P 0.005475 0.41006 8.05687
208 4BAS GNP 0.01025 0.40931 8.05687
209 3D3W NAP 0.02468 0.40484 8.05687
210 3BRE C2E 0.005819 0.40263 8.05687
211 4JLV ADP 0.0217 0.40743 8.17844
212 1NU4 MLA 0.0004333 0.50025 8.24742
213 4P3H 25G 0.02009 0.42168 8.29016
214 1JGS SAL 0.003659 0.45205 8.69565
215 1C1L GAL BGC 0.007943 0.40305 8.75912
216 4QVH COA 0.004118 0.43539 9.00474
217 3L6R MLI 0.00197 0.42929 9.00474
218 2HGS GSH 0.005071 0.41256 9.00474
219 5T0A A3P 0.004754 0.41016 9.00474
220 4NTD FAD 0.03498 0.40502 9.00474
221 4LFL TG6 0.007183 0.40149 9.25926
222 2WUL GSH 0.01471 0.40061 9.32203
223 5ECP GSH 0.0152 0.41976 9.47867
224 1IUP ALQ 0.01134 0.41899 9.47867
225 1GSA GSH 0.007084 0.41263 9.47867
226 2PWY SAH 0.008277 0.41665 9.68992
227 3N5O GSH 0.001188 0.47169 9.95261
228 4IVG ANP 0.008304 0.41659 9.95261
229 1PDZ PGA 0.00002912 0.45443 10.4265
230 1QB7 ADE 0.003814 0.41285 10.4265
231 3UR0 SVR 0.005952 0.44674 10.9005
232 1NZY BCA 0.003321 0.44029 10.9005
233 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.01269 0.43485 10.9005
234 3CBG SAH 0.005954 0.4139 10.9005
235 2D0V PQQ 0.009211 0.40957 11.1111
236 1V5F FAD 0.02095 0.45866 11.3744
237 1V5F TPP 0.02095 0.45866 11.3744
238 3GE7 AFQ 0.005338 0.43755 11.3744
239 1V35 NAI 0.02467 0.41488 11.3744
240 1T0S BML 0.009348 0.40648 11.3744
241 1YAG ATP 0.01874 0.40102 11.3744
242 1H8G CHT 0.007796 0.43492 11.5789
243 2NS1 ADP 0.02083 0.41101 12.069
244 4F8L GAL 0.008784 0.43222 12.4138
245 1K0D GSH 0.0001975 0.50757 12.7962
246 2YIV YIV 0.004315 0.42166 12.7962
247 4CKL SM8 0.002955 0.43276 13.2701
248 4W6Z ETF 0.007547 0.41068 13.2701
249 1P9P SAH 0.00221 0.44006 13.7441
250 1VJT NAD 0.002313 0.43546 13.7441
251 1B8U NAD 0.009722 0.4103 14.218
252 3QDY CBS 0.003093 0.4208 14.6853
253 2Q97 ATP 0.01203 0.40793 14.7287
254 2HMT NAI 0.02025 0.42394 15.9722
255 3S9K CIT 0.0001536 0.53583 16.1017
256 1H16 DTL 0.009298 0.41377 16.1137
257 1BTN I3P 0.006684 0.43962 17.9245
258 4DQ2 BTX 0.01458 0.4128 18.4834
259 4AGS GSH 0.002008 0.44231 19.4313
260 1M5B BN1 0.02848 0.42245 21.8009
261 1QS0 TDP 0.01522 0.40013 23.2227
262 3A8U PLP 0.01855 0.40269 24.1706
263 3L4N GSH 0.0004804 0.4694 24.4094
264 4PO2 ASN ARG LEU LEU LEU THR GLY 0.01583 0.4027 28.91
265 3WD6 GSH 0.0003203 0.47854 29.3839
266 1O0D 163 0.005155 0.41656 33.3333
267 1C4U IH1 0.006088 0.41641 33.3333
268 3ISO GSH 0.000005278 0.56659 35.545
269 3C8E GSH 0.0008175 0.46972 37.9147
270 5H5L GSH 0.00000613 0.57906 50
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