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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 58 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 39 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 (76)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1AQX - GTD C16 H20 N6 O12 S C1=C(C(C(=....
2 13GS Ki = 24 uM SAS C18 H14 N4 O5 S c1ccnc(c1)....
3 17GS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
4 2A2S Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
5 3CSH - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1KBN - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 1LBK Kd = 668 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2PGT - GPR C24 H27 N3 O7 S c1ccc2c(c1....
9 12GS - 0HH C19 H35 N3 O6 S CCCCCCCCCS....
10 19GS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 3CSJ - CBL C14 H19 Cl2 N O2 c1cc(ccc1C....
12 3GUS Kd = 0.9 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
13 3CSI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 10GS Ki = 0.4 uM VWW C23 H27 N3 O6 S c1ccc(cc1)....
15 3HJO - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
16 4PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
18 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
19 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
20 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
21 3GSS Ki = 1.5 uM GSH EAA n/a n/a
22 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
23 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
25 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
26 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
28 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
30 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
31 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
32 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
35 5J41 Ki = 199 uM 3LF GSH n/a n/a
36 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
37 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
38 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
39 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 1B4P - GPS C24 H27 N3 O7 S c1ccc2c(c1....
41 1YJ6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 1XW6 Kd = 2.4 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
43 1TU7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
44 3CRU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
45 1GNE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
46 1DUG - GSH C10 H17 N3 O6 S C(CC(=O)N[....
47 1UA5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
48 1M9A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
49 3CRT - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50 1M99 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
51 2GST Ki = 0.85 uM GPS C24 H27 N3 O7 S c1ccc2c(c1....
52 5FWG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
53 6GST - GSH C10 H17 N3 O6 S C(CC(=O)N[....
54 3FYG - GPR C24 H27 N3 O7 S c1ccc2c(c1....
55 3GST Ki = 0.19 uM GPR C24 H27 N3 O7 S c1ccc2c(c1....
56 5GST - GDN C16 H19 N5 O10 S c1cc(c(cc1....
57 6GSU - GPS C24 H27 N3 O7 S c1ccc2c(c1....
58 1MTC - GPR C24 H27 N3 O7 S c1ccc2c(c1....
59 6GSV - GPS C24 H27 N3 O7 S c1ccc2c(c1....
60 6GSW - GPS C24 H27 N3 O7 S c1ccc2c(c1....
61 4GST - GTD C16 H20 N6 O12 S C1=C(C(C(=....
62 6GSX - GPS C24 H27 N3 O7 S c1ccc2c(c1....
63 1YKC - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
64 2C4J - GSO C18 H25 N3 O7 S c1ccc(cc1)....
65 3GUR - GSH C10 H17 N3 O6 S C(CC(=O)N[....
66 1HNA - GDN C16 H19 N5 O10 S c1cc(c(cc1....
67 1XW5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
68 5AN1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
69 4WR5 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70 4WR4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
71 3ISO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
72 4L5O - GSH C10 H17 N3 O6 S C(CC(=O)N[....
73 4L5L - GSH C10 H17 N3 O6 S C(CC(=O)N[....
74 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
75 2FHE - GSH C10 H17 N3 O6 S C(CC(=O)N[....
76 1GSU - GTX C16 H30 N3 O6 S CCCCCCSC[C....
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 ESG 0.494737 0.65625
12 L9X 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 with APoc: 121
This union binding pocket(no: 1) in the query (biounit: 1b4p.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5A89 ADP 1.28205
2 5A89 FMN 1.28205
3 4G6I RS3 1.42857
4 1S4M LUM 1.84332
5 3GGO NAI 2.30415
6 3TAO PGH 2.30415
7 3EWK FAD 2.30415
8 3DEK RXD 2.30415
9 1EWJ BLM 2.38095
10 4F07 FAD 2.63158
11 1F20 FAD 2.76498
12 2BRY FAD 2.76498
13 4TXI FAD 2.76498
14 4U8P UDP 3.22581
15 4U8P FDA 3.22581
16 3SMA ACO 3.22581
17 6APV 3L4 3.24074
18 1UNH IXM 3.36538
19 3WV1 WHH 3.50877
20 1K9J NAG MAN MAN MAN NAG 3.59712
21 4PYW ACE THR THR ALA ILE NH2 3.68664
22 3QOX SAH 3.68664
23 4ZAD 4LU 3.68664
24 3KTA AP5 3.84615
25 3NKV GNP 4
26 2RDG NDG FUC SIA GAL 4.08163
27 4B7P 9UN 4.14747
28 5IVE 6E8 4.14747
29 3QF7 ANP 4.14747
30 5LRT ADP 4.14747
31 1OE0 TTP 4.14747
32 3HNB 768 4.40252
33 4FC7 COA 4.60829
34 4FC7 NAP 4.60829
35 5NTP 98E 4.60829
36 4YHB FAD 4.60829
37 4C2C ALA VAL PRO ALA 4.60829
38 5DEY 59T 4.60829
39 4RF7 ARG 4.60829
40 6F9G PUT 4.60829
41 6BJA COA 4.60829
42 2Z8L NAG FUC SIA GAL 4.80769
43 1KZL CRM 4.80769
44 1USF NAP 5.05618
45 1USF FMN 5.05618
46 5OMY 9YE 5.06912
47 2ZFN ACO 5.06912
48 4YRY NAD 5.06912
49 4YRY FAD 5.06912
50 5NC1 NAG 5.06912
51 4LHW GNP 5.17241
52 5H4S RAM 5.52995
53 4ZAC 4LU 5.52995
54 3OZV FAD 5.52995
55 2XQQ SAC ARG GLY THR GLN THR GLU 5.61798
56 2GEK GDP 5.99078
57 5JKG 6LF 5.99078
58 3RJ5 NAD 5.99078
59 1ZX5 LFR 5.99078
60 5UBG PRT 5.99078
61 4RSL FAD 5.99078
62 1TRD PGH 5.99078
63 5IOR DUS 6.45161
64 5IOR RBF 6.45161
65 5IOR FAD 6.45161
66 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 6.45161
67 2DXU BT5 6.45161
68 4XTX 590 6.45161
69 1KQ4 FAD 6.45161
70 1SL4 MAN MAN MAN MAN 6.45161
71 5LW0 AR6 6.49351
72 1PZM 5GP 6.63507
73 1N07 FMN 6.74847
74 4UMX NAP 6.91244
75 5D63 FUC GAL GLA 6.91244
76 3NZK C90 6.91244
77 4UBT COA 6.91244
78 6C1S EFV 6.91244
79 4OKE AMP 7.14286
80 5WHT SIA 7.24638
81 5WHT SIA GAL 7.24638
82 5WHT SIA GAL GLC 7.24638
83 2XTZ GSP 7.37327
84 4DQL FAD 7.8341
85 4DQL NAP 7.8341
86 1SVK ALF GDP 7.8341
87 1BH2 GSP 7.8341
88 4QTB 38Z 7.8341
89 5H5J FAD 8.24742
90 5AX9 4KT 8.29493
91 5SZH GNP 8.49673
92 3HDY FDA 8.75576
93 3HDY GDU 8.75576
94 3HDY FAD 8.75576
95 4ZA8 F5C 8.75576
96 4ZA8 FZZ 8.75576
97 4ZA8 4LU 8.75576
98 4PNI KQQ 9.21659
99 2IBY COA 9.21659
100 4HDQ GNP 9.58084
101 1ZHS NAG NAG BMA MAN MAN 9.73451
102 5O0B 9FE 9.87654
103 1G8K MGD 10.1382
104 4PO2 ASN ARG LEU LEU LEU THR GLY 10.1382
105 3JQQ FAD 10.5991
106 2D37 FMN 11.3636
107 2D37 NAD 11.3636
108 1EWY FAD 12.2449
109 5NWD 9C8 12.2449
110 1DY4 SNP 12.9032
111 3GPO APR 13.0952
112 5LEF GTP 13.6126
113 4DXG NDG FUC SIA GAL 14.2157
114 5N9X ATP 15.6682
115 5N9X 8QN 15.6682
116 2Y8E GNP 16.2011
117 4QLX KTC 16.5899
118 4QLX FMN 16.5899
119 1UAD GNP 17.1717
120 2ZX2 RAM 20.5128
121 2E56 MYR 20.8333
Pocket No.: 2; Query (leader) PDB : 1B4P; Ligand: GPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1b4p.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1B4P; Ligand: GPS; Similar sites found with APoc: 27
This union binding pocket(no: 3) in the query (biounit: 1b4p.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5FHI GSH 2.76498
2 3WD6 GSH 3.22581
3 3TWO NDP 3.22581
4 1K0D GSH 4.14747
5 5E58 CPZ 5.06912
6 4XT0 GSH 5.06912
7 5J3R GSH 5.06912
8 6F68 4EU 6.45161
9 6F68 GSH 6.45161
10 4CFT H4B 7.37327
11 2JAC GSH 8.18182
12 5F05 GSH 8.96226
13 4AGS GSH 11.9816
14 5KQA GSH 12.8788
15 3WYW GSH 20.8333
16 3RHC GSH 23.0089
17 4PNG GSF 28.5714
18 2WCI GSH 29.6296
19 1UGY GLA GLC 30
20 5ECP GSH 33.6406
21 2YCD GTB 37.3272
22 3W8S GSH 38.835
23 5H5L GSH 40.099
24 2ON5 GSH 42.233
25 5YWX GSH 44.4444
26 5YWX 93C 44.4444
27 1PD2 GSH 44.7236
Pocket No.: 4; Query (leader) PDB : 1B4P; Ligand: GPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1b4p.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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