Receptor
PDB id Resolution Class Description Source Keywords
1B4P 1.7 Å EC: 2.5.1.18 CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZYMES M1-2 RATTUS NORVEGICUS CHIMERIC GST TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZY AND M2-1 TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GPS A:218;
A:219;
Valid;
Valid;
none;
none;
submit data
501.552 C24 H27 N3 O7 S c1ccc...
SO4 A:221;
A:222;
A:223;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B4P 1.7 Å EC: 2.5.1.18 CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZYMES M1-2 RATTUS NORVEGICUS CHIMERIC GST TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZY AND M2-1 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 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
2 1XWK - GDN C16 H19 N5 O10 S c1cc(c(cc1....
3 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 6GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
7 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
8 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
10 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
11 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
12 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
13 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
14 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
15 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
16 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
17 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
18 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
19 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
20 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
22 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
2 1XWK - GDN C16 H19 N5 O10 S c1cc(c(cc1....
3 3D0Z - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 6GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GPS; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 GPS 1 1
2 GPR 1 1
3 GDS 0.558442 0.654545
4 GSO 0.545455 0.8
5 GS8 0.538462 0.631579
6 HGD 0.5375 0.654545
7 GSB 0.534091 0.78
8 GSM 0.531646 0.679245
9 GTD 0.526882 0.61194
10 AHE 0.525 0.692308
11 L9X 0.494737 0.65625
12 ESG 0.494737 0.65625
13 GBX 0.491071 0.960784
14 GVX 0.489796 0.754717
15 TGG 0.488372 0.72549
16 GBI 0.484211 0.740741
17 48T 0.479592 0.823529
18 GDN 0.474227 0.666667
19 GTB 0.473684 0.615385
20 GSH 0.468354 0.72
21 GIP 0.459184 0.61194
22 1R4 0.459184 0.630769
23 GBP 0.454545 0.61194
24 0HH 0.451613 0.62069
25 GNB 0.436893 0.61194
26 LZ6 0.416667 0.666667
27 BOB 0.415842 0.655172
28 TS4 0.408163 0.610169
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B4P; Ligand: GPS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1b4p.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1B4P; Ligand: GPS; Similar sites found: 253
This union binding pocket(no: 2) in the query (biounit: 1b4p.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.004918 0.46501 None
2 1NNU NAD 0.007012 0.43051 None
3 1NNU TCT 0.007012 0.43051 None
4 4F4S EFO 0.003613 0.41952 None
5 1Y9Q MED 0.003992 0.42935 1.04167
6 1ZK4 AC0 0.01374 0.41748 1.38249
7 1ZK4 NAP 0.01374 0.41748 1.38249
8 2YBQ SAH 0.001625 0.40229 1.38249
9 3RF4 FUN 0.003336 0.42096 1.72414
10 2GSD NAD 0.0002721 0.45226 1.84332
11 3TN7 NJP 0.0004962 0.4372 1.84332
12 4RJK PYR 0.006496 0.43295 1.84332
13 1T26 GBD 0.01311 0.4241 1.84332
14 1T26 NAI 0.01311 0.4241 1.84332
15 1XHL NDP 0.001359 0.42283 1.84332
16 1GEX PLP HSA 0.001168 0.41626 1.84332
17 1GAD NAD 0.002782 0.40463 1.84332
18 2Q37 3AL 0.0005352 0.46067 2.20994
19 3D3W NAP 0.0009025 0.43061 2.30415
20 1A27 NAP 0.001298 0.42079 2.30415
21 2PP3 LGT 0.001346 0.41603 2.30415
22 1RYI FAD 0.006008 0.40926 2.30415
23 3CKJ CIT 0.002081 0.40907 2.30415
24 1C0I FAD 0.007905 0.4084 2.30415
25 1C0I BE2 0.007905 0.4084 2.30415
26 2VAR ANP 0.00164 0.4041 2.30415
27 1PR9 NAP 0.005341 0.40257 2.30415
28 1TUV VK3 0.01393 0.42385 2.63158
29 2Z9V PXM 0.0004264 0.45792 2.76498
30 3FC4 EDO 0.002838 0.43135 2.76498
31 3I0O SMI 0.003824 0.42412 2.76498
32 3FC2 IBI 0.001962 0.41437 2.76498
33 3P3N AKG 0.009578 0.41245 2.76498
34 3GE7 AFQ 0.003037 0.41148 2.76498
35 1V6A TRE 0.007601 0.41132 2.76498
36 1SG4 CO8 0.001986 0.40978 2.76498
37 4W6Z 8ID 0.004227 0.40976 2.76498
38 1ME8 RVP 0.02257 0.40862 2.76498
39 2NU8 COA 0.002284 0.40764 2.76498
40 2NLI LAC 0.01494 0.40668 2.76498
41 3O03 NAP 0.002666 0.40528 2.76498
42 2WA4 069 0.004004 0.40305 2.76498
43 1BTN I3P 0.003873 0.47676 2.83019
44 1YOA FMN 0.007753 0.45415 3.14465
45 1Z44 NPO 0.000961 0.50387 3.22581
46 1VDC FAD 0.001902 0.43381 3.22581
47 1H82 FAD 0.003642 0.42944 3.22581
48 4PLG NAI 0.001401 0.42859 3.22581
49 4PLG OXM 0.001401 0.42859 3.22581
50 4C12 ADP 0.003482 0.4271 3.22581
51 2C7G FAD 0.004853 0.42381 3.22581
52 1REO FAD 0.002244 0.42323 3.22581
53 1G0N PHH 0.002827 0.42156 3.22581
54 1G0N NDP 0.002782 0.41868 3.22581
55 4AF0 IMP 0.004734 0.41864 3.22581
56 2GDZ NAD 0.001622 0.41732 3.22581
57 4HA6 FAD 0.005034 0.41405 3.22581
58 2EWM NAD 0.002332 0.41304 3.22581
59 4DEM YS4 0.01896 0.41274 3.22581
60 3TWO NDP 0.01336 0.40878 3.22581
61 4COQ SAN 0.01275 0.40691 3.22581
62 1AUX AGS 0.0008468 0.40522 3.22581
63 2PT9 S4M 0.002649 0.40383 3.22581
64 2PT9 2MH 0.005314 0.40383 3.22581
65 2C7G ODP 0.01664 0.40212 3.22581
66 1Z44 FMN 0.003279 0.40191 3.22581
67 1NN5 ANP 0.001916 0.41474 3.25581
68 1NN5 2DT 0.001916 0.41474 3.25581
69 3UEC ALA ARG TPO LYS 0.00116 0.46062 3.42466
70 3F3E LEU 0.0005045 0.44497 3.68664
71 2AE2 NAP 0.00158 0.42998 3.68664
72 2AE2 PTO 0.00158 0.42998 3.68664
73 3ICC NAP 0.0009848 0.42789 3.68664
74 1V5F FAD 0.02347 0.42705 3.68664
75 1V5F TPP 0.02347 0.42705 3.68664
76 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.003052 0.4193 3.68664
77 3NYQ AMP 0.001979 0.41823 3.68664
78 3NYQ MCA 0.001823 0.41823 3.68664
79 4QN7 G39 0.002975 0.41422 3.68664
80 3VPD ANP 0.001058 0.41058 3.68664
81 2CSN CKI 0.002271 0.40617 3.68664
82 4FWE FAD 0.00848 0.40548 3.68664
83 1C3V NDP 0.003927 0.4049 3.68664
84 2D2I NAP 0.002334 0.40414 3.68664
85 4AT0 FAD 0.01172 0.40351 3.68664
86 1V7R CIT 0.01973 0.42353 3.76344
87 1ULE GLA GAL NAG 0.007588 0.42971 4
88 3EM1 TYD 0.001229 0.41296 4.10959
89 3LTW HLZ 0.001046 0.45516 4.14747
90 4QED NAP 0.0002149 0.44871 4.14747
91 1I0Z OXM 0.006201 0.44147 4.14747
92 1ZK7 FAD 0.00165 0.43432 4.14747
93 2YVF NAD 0.003267 0.43418 4.14747
94 1GR0 NAD 0.005291 0.43218 4.14747
95 2YVF FAD 0.003991 0.43004 4.14747
96 1GSA GSH 0.002088 0.4265 4.14747
97 1TB4 PEJ 0.001237 0.42154 4.14747
98 1GSA ADP 0.005166 0.41718 4.14747
99 1NVU GTP 0.007579 0.41549 4.14747
100 1NVV GNP 0.001239 0.41538 4.14747
101 1X1T NAD 0.01425 0.4136 4.14747
102 4CMF PXG 0.007234 0.41321 4.14747
103 4IZC 1GZ 0.008523 0.41006 4.14747
104 1T8U UAP SGN IDS SGN 0.005824 0.40676 4.14747
105 2QCX PF1 0.01106 0.40432 4.14747
106 1KW6 BPY 0.02052 0.40248 4.14747
107 1K0D GSH 0.003836 0.40182 4.14747
108 1H2B NAJ 0.005924 0.40093 4.14747
109 3F81 STT 0.01783 0.41846 4.37158
110 4NAT 2W5 0.006094 0.40498 4.375
111 4NAT ADP 0.03628 0.40105 4.375
112 4O1M NAD 0.0003761 0.44002 4.60829
113 4G10 GSH 0.00006697 0.43702 4.60829
114 4CKU P2F 0.001993 0.43303 4.60829
115 1CSI CMX 0.001486 0.4299 4.60829
116 1CSI OAA 0.001486 0.4299 4.60829
117 4O8A FAD 0.001332 0.42179 4.60829
118 1I36 NAP 0.0008042 0.41658 4.60829
119 2RHW C0E 0.01183 0.41202 4.60829
120 3S7O LBV 0.003057 0.40882 4.60829
121 3MMR ABH 0.01211 0.40754 4.60829
122 3SJ7 NDP 0.003165 0.40556 4.60829
123 3V1U NAD 0.002469 0.4049 4.60829
124 2C31 ADP 0.02776 0.40182 4.60829
125 2C31 TZD 0.0286 0.40182 4.60829
126 3QDT A2G GAL 0.005284 0.43725 4.8951
127 1HFS L04 0.002318 0.41446 5
128 1RZM E4P 0.001108 0.46154 5.06912
129 1R6D DAU 0.0005615 0.45781 5.06912
130 1R6D NAD 0.001337 0.44406 5.06912
131 2NVK FAD 0.001635 0.43049 5.06912
132 1PEA ACM 0.007584 0.42972 5.06912
133 2DTX BMA 0.002215 0.42344 5.06912
134 2PWY SAH 0.001214 0.41225 5.06912
135 1RZM PEP 0.005569 0.41174 5.06912
136 3Q9T FAY 0.004482 0.41099 5.06912
137 1DLJ NAI 0.009777 0.40815 5.06912
138 1KYZ SAH 0.001152 0.40526 5.06912
139 2B4Q NAP 0.003669 0.40464 5.06912
140 3BW2 FMN 0.003864 0.40384 5.06912
141 2B82 ADN 0.0006148 0.41861 5.21327
142 3ZPG 5GP 0.003439 0.45427 5.52995
143 2V6O FAD 0.002201 0.4476 5.52995
144 2IXB A2G 0.000831 0.43814 5.52995
145 2Q2V NAD 0.001915 0.41875 5.52995
146 4P4T GDP 0.0005058 0.41725 5.52995
147 2IXB NAD 0.001847 0.41669 5.52995
148 2Q1S NAI 0.0059 0.41144 5.52995
149 4HZX G39 0.004733 0.41115 5.52995
150 2CKM AA7 0.005519 0.41065 5.52995
151 4MWV BCZ 0.00458 0.40957 5.52995
152 1LDM NAD 0.01705 0.40693 5.52995
153 2OYS FMN 0.00197 0.40139 5.52995
154 1NJR XYL 0.003874 0.40103 5.52995
155 2BTO GTP 0.001509 0.42854 5.55556
156 1S8F GDP 0.002207 0.40817 5.64972
157 1L3I SAH 0.00372 0.40019 5.72917
158 1QF5 RPL 0.001716 0.43552 5.99078
159 1QF5 GDP 0.001716 0.43552 5.99078
160 1YBH FAD 0.001077 0.43511 5.99078
161 2XDQ MGX 0.009043 0.43327 5.99078
162 2Y7P SAL 0.004584 0.41524 5.99078
163 4LCQ URQ 0.002471 0.40938 5.99078
164 1H9A NAP 0.006747 0.40004 5.99078
165 4CO3 ATP 0.009946 0.40102 6.25
166 1RM4 NDP 0.0007561 0.42453 6.45161
167 2E2R 2OH 0.00337 0.41105 6.45161
168 1SNY NAP 0.001963 0.40996 6.45161
169 1GS5 NLG 0.004309 0.40596 6.45161
170 1GS5 ANP 0.004309 0.40596 6.45161
171 4LHM AZZ 0.01073 0.40488 6.45161
172 4R33 TRP 0.004056 0.40691 6.91244
173 4R33 SAH 0.004056 0.40691 6.91244
174 2V5E SCR 0.00713 0.44674 6.93069
175 1SS4 GSH 0.001673 0.49047 7.18954
176 1SS4 CIT 0.01521 0.40195 7.18954
177 1EP2 ORO 0.0003088 0.4489 7.37327
178 1V35 NAI 0.002254 0.42525 7.37327
179 1EP2 FMN 0.001048 0.42113 7.37327
180 1LVL FAD 0.006202 0.41062 7.37327
181 1KBI PYR 0.002281 0.40766 7.37327
182 1KBI FMN 0.002281 0.40766 7.37327
183 3VHZ SOG 0.01715 0.40559 7.37327
184 2R40 20E 0.00255 0.4028 7.37327
185 1KYV RBF 0.0008529 0.40547 7.54717
186 3LZW NAP 0.00591 0.42191 7.8341
187 4JK3 NAD 0.001451 0.41761 7.8341
188 4K5S PM0 0.005761 0.4162 7.8341
189 4B8V NDG NAG NAG NAG 0.003235 0.40232 7.8341
190 2JAC GSH 0.01652 0.41313 8.18182
191 1O9U ADZ 0.001247 0.47627 8.29493
192 1OLS TDP 0.004864 0.41554 8.29493
193 3PFG SAM 0.004571 0.41273 8.29493
194 3PFG TLO 0.004571 0.41273 8.29493
195 1UXG NAD 0.008063 0.40151 8.29493
196 1UXG FUM 0.008063 0.40151 8.29493
197 1OAA OAA 0.01103 0.40115 8.29493
198 3RO7 TDR 0.003664 0.40188 8.67924
199 3T31 DCQ 0.005793 0.42153 8.75576
200 3T31 FAD 0.00531 0.42153 8.75576
201 1Q0H NDP 0.01118 0.40431 8.75576
202 3BY8 MLT 0.01211 0.41365 9.15493
203 1D6H COA 0.001614 0.43273 9.21659
204 1D3V ABH 0.001012 0.41845 9.21659
205 2VEZ ACO 0.003508 0.40397 9.47368
206 5RHN 8BR 0.0005709 0.40468 9.56522
207 4QN6 LNV 0.002872 0.41707 9.67742
208 4KXV TDP DX5 0.008354 0.40094 9.67742
209 4NTD FAD 0.005369 0.40808 10.1382
210 2NXW TPP 0.00525 0.40162 10.1382
211 3MAG 3MA 0.01636 0.42782 10.5991
212 3NKS FAD 0.003234 0.41516 10.5991
213 3B1F NAD 0.00107 0.41233 10.5991
214 1LC8 33P 0.00361 0.40065 10.5991
215 3SHR CMP 0.006281 0.40002 10.5991
216 2E1A MSE 0.002694 0.41938 10.6667
217 2XVE FAD 0.01167 0.41225 11.0599
218 4PB2 5UD 0.001339 0.40308 11.0599
219 2XVF FAD 0.007271 0.40214 11.0599
220 2QLX RM4 0.003803 0.43688 11.1111
221 3E5H GNP 0.001931 0.407 11.236
222 1QCA FUA 0.02282 0.40245 11.2676
223 4USQ FAD 0.002912 0.41336 11.5207
224 1M5B BN1 0.002795 0.43394 11.9816
225 1TDF NAP 0.02585 0.40308 11.9816
226 3ZV6 NAD 0.0005643 0.44781 12.4424
227 3ZV6 4HB 0.0006033 0.44781 12.4424
228 3OIG NAD 0.01077 0.41231 12.4424
229 1JQI FAD 0.003976 0.41074 12.4424
230 1LSS NAD 0.0009815 0.41169 12.8571
231 3U4C NDP 0.0009044 0.42492 12.9032
232 1I2B NAD 0.02459 0.42105 12.9032
233 1I2B UPG 0.02459 0.42105 12.9032
234 1I2B USQ 0.02459 0.42105 12.9032
235 3IU9 T07 0.008951 0.4148 12.9032
236 4BJZ P3A 0.02348 0.40478 13.3641
237 4BJZ FAD 0.02348 0.40478 13.3641
238 3E8N VRA 0.009052 0.40349 13.3641
239 3E8N ATP 0.009052 0.40349 13.3641
240 1RHC F42 ACN 0.003099 0.40727 13.8249
241 1T0S BML 0.02821 0.40221 13.9535
242 3IIS PID 0.0168 0.41013 14.5695
243 2P1O IHP 0.002715 0.40933 15.6682
244 2P1O NLA 0.002715 0.40933 15.6682
245 1P4C FMN 0.02028 0.4051 15.6682
246 3WBF NAP 0.00285 0.40718 16.5899
247 4RPM HXC 0.03315 0.4193 17.9724
248 1HDR NAD 0.00913 0.4085 19.8157
249 1UGY GLA GLC 0.01764 0.40546 30
250 3W8S GSH 0.000002812 0.47385 38.835
251 5H5L GSH 0.02748 0.41594 40.099
252 2ON5 GSH 0.000003523 0.59628 42.233
253 1PD2 GSH 0.000001888 0.46224 44.7236
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