Receptor
PDB id Resolution Class Description Source Keywords
3O76 1.77 Å EC: 2.5.1.18 1.8 ANGSTROMS MOLECULAR STRUCTURE OF MOUSE LIVER GLUTATHIONE TRANSFERASE MUTANT C47A COMPLEXED WITH S-(P-NITROBENZYL)GLU MUS MUSCULUS TRANSFERASE(GLUTATHIONE) TRANSFERASE
Ref.: SITE-DIRECTED MUTAGENESIS OF MOUSE GLUTATHIONE TRAN P1-1 UNLOCKS MASKED COOPERATIVITY, INTRODUCES A NOV MECHANISM FOR 'PING PONG' KINETIC BEHAVIOUR, AND PR FURTHER STRUCTURAL EVIDENCE FOR PARTICIPATION OF A MOLECULE IN PROTON ABSTRACTION FROM GLUTATH
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTB A:210;
B:210;
Valid;
Valid;
none;
none;
submit data
442.444 C17 H22 N4 O8 S c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O76 1.77 Å EC: 2.5.1.18 1.8 ANGSTROMS MOLECULAR STRUCTURE OF MOUSE LIVER GLUTATHIONE TRANSFERASE MUTANT C47A COMPLEXED WITH S-(P-NITROBENZYL)GLU MUS MUSCULUS TRANSFERASE(GLUTATHIONE) TRANSFERASE
Ref.: SITE-DIRECTED MUTAGENESIS OF MOUSE GLUTATHIONE TRAN P1-1 UNLOCKS MASKED COOPERATIVITY, INTRODUCES A NOV MECHANISM FOR 'PING PONG' KINETIC BEHAVIOUR, AND PR FURTHER STRUCTURAL EVIDENCE FOR PARTICIPATION OF A MOLECULE IN PROTON ABSTRACTION FROM GLUTATH
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
2 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
4 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
5 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 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 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
18 11GS Ki = 1.5 uM GSH EAA n/a n/a
19 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
20 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
21 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
22 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
24 3PGT - GBX C30 H27 N3 O9 S c1cc2ccc3c....
25 2A2R Ka = 3300 M^-1 GSN C10 H14 N4 O7 S C(CC(=O)N[....
26 1MD4 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 4GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
28 3GSS Ki = 1.5 uM GSH EAA n/a n/a
29 18GS - GDN C16 H19 N5 O10 S c1cc(c(cc1....
30 1PX6 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 3DGQ ic50 = 12 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
32 9GSS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
33 3DD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
34 1AQV - 0HG C17 H23 Br N3 O6 S c1cc(ccc1C....
35 6AP9 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
36 5JCW - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
37 3IE3 Kd = 0.21 uM N11 C12 H15 N3 O4 S c1cc(c2c(c....
38 5GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
39 6GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
40 1MD3 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
41 8GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
42 5J41 Ki = 199 uM 3LF GSH n/a n/a
43 1PX7 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
44 1GLQ - GTB C17 H22 N4 O8 S c1cc(ccc1C....
45 2GLR - GTX C16 H30 N3 O6 S CCCCCCSC[C....
46 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
47 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
48 1GSY - GSH C10 H17 N3 O6 S C(CC(=O)N[....
49 2GSR Ki = 4 uM GTS C10 H17 N3 O9 S C(CC(=O)N[....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2J9H Ki = 410 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 11GS Ki = 1.5 uM GSH EAA n/a n/a
3 2GSS Ki = 11.5 uM EAA C13 H12 Cl2 O4 CCC(=C)C(=....
4 7GSS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1AQW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
6 1PGT - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 3KM6 - EAA C13 H12 Cl2 O4 CCC(=C)C(=....
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 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
20 3O76 - GTB C17 H22 N4 O8 S c1cc(ccc1C....
21 1GLP - GTS C10 H17 N3 O9 S C(CC(=O)N[....
22 1TU8 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 2AAW Ki = 35 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
24 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
25 2AB6 - GSM C11 H19 N3 O6 S CSC[C@@H](....
26 1U3I - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GTB; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 GTB 1 1
2 GSB 0.746667 0.714286
3 1R4 0.695122 0.982456
4 GNB 0.655172 0.916667
5 GBI 0.650602 0.683333
6 AHE 0.616438 0.637931
7 GDN 0.616279 0.887097
8 0HG 0.571429 0.7
9 GTD 0.568182 0.825397
10 GDS 0.567568 0.633333
11 GS8 0.567568 0.612903
12 GSM 0.56 0.627119
13 GSO 0.552941 0.701754
14 HGD 0.545455 0.633333
15 ABY 0.517241 0.650794
16 TGG 0.512195 0.637931
17 GVX 0.510638 0.639344
18 VWW 0.505618 0.655172
19 48T 0.5 0.666667
20 GIP 0.494624 0.742424
21 GSH 0.493333 0.631579
22 GBP 0.489362 0.742424
23 LZ6 0.475248 0.725806
24 GPR 0.473684 0.615385
25 GPS 0.473684 0.615385
26 BYG 0.439655 0.692308
27 HCG 0.402439 0.62069
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O76; Ligand: GTB; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3o76.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3W8S GSH 43.6893
2 2ON5 GSH 44.6602
3 5YWX GSH 46.9697
4 5YWX 93C 46.9697
Pocket No.: 2; Query (leader) PDB : 3O76; Ligand: GTB; 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: 3o76.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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