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Receptor
PDB id Resolution Class Description Source Keywords
1F3B 2 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF MGSTA1-1 IN COMPLEX WITH GLUTATHIONE CO BENZO[A]PYRENE EPOXIDE MUS MUSCULUS GLUTATHIONE S-TRANSFERASE GST BPDE TRANSFERASE
Ref.: RESIDUE R216 AND CATALYTIC EFFICIENCY OF A MURINE C ALPHA GLUTATHIONE S-TRANSFERASE TOWARD BENZO[A]PYRE 7(R),8(S)-DIOL 9(S), 10(R)-EPOXIDE. BIOCHEMISTRY V. 39 12552 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GBX A:223;
B:224;
Valid;
Valid;
none;
none;
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605.615 C30 H27 N3 O9 S c1cc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ML6 1.9 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF MGSTA2-2 IN COMPLEX WITH THE GLUTATHIONE CONJUGATE OF BENZO[A]PYRENE-7(R),8(S)-DIOL- 9 (S),10(R)-EPOXIDE MUS MUSCULUS GST DETOXIFICATION CRYSTAL STRUCTURE MGSTA2-2 TRANSFERASE
Ref.: RESIDUES 207, 216, AND 221 AND THE CATALYTIC ACTIVITY OF MGSTA1-1 AND MGSTA2-2 TOWARD BENZO[A]PYRENE-(7R,8S)-DIOL-(9S,10R)-EPOXIDE BIOCHEMISTRY V. 42 917 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 58 families.
1 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
2 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
3 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
5 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3IK7 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
2 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
6 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
7 1TDI - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 2VCV - GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 3KTL - GTX C16 H30 N3 O6 S CCCCCCSC[C....
10 1K3L - GTX C16 H30 N3 O6 S CCCCCCSC[C....
11 1PL2 - ABY C17 H25 N3 O5 S COc1ccc(cc....
12 1K3Y - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 4ACS - GSH C10 H17 N3 O6 S C(CC(=O)N[....
14 3I69 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
15 3I6A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1PKW - GSH C10 H17 N3 O6 S C(CC(=O)N[....
17 6ATR - BWS C10 H17 N3 O6 C[C@@H](C(....
18 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
19 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
20 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
21 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
22 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
24 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
25 2VCT - ASD C19 H26 O2 C[C@]12CCC....
26 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
27 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
28 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
29 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
30 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
31 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
32 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
33 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3L0H - GTX C16 H30 N3 O6 S CCCCCCSC[C....
2 1USB - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 2WJU - GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 3IK9 - BOB C19 H35 N3 O8 S CCCCC[C@H]....
5 2R3X - GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
7 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
8 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
9 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
10 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
11 6ATO - GSH C10 H17 N3 O6 S C(CC(=O)N[....
12 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 2VCT - ASD C19 H26 O2 C[C@]12CCC....
14 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
15 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
16 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
17 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
18 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
19 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GBX; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 GBX 1 1
2 GPR 0.491071 0.960784
3 GPS 0.491071 0.960784
4 ESG 0.447368 0.661538
5 L9X 0.447368 0.661538
6 GSM 0.44 0.654545
7 GBI 0.426087 0.714286
8 HGD 0.417476 0.631579
9 GDS 0.415842 0.631579
10 GS8 0.415842 0.610169
11 GSB 0.410714 0.75
12 AHE 0.407767 0.666667
13 GSO 0.40708 0.769231
14 48T 0.4 0.792453
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ML6; Ligand: GBX; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 1ml6.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 3RHC GSH None
2 2YCD GTB 0.904977
3 1KTG AMP 2.89855
4 3L4N GSH 3.14961
5 4G19 GSH 3.16742
6 2WCI GSH 3.7037
7 5CC2 CKA 4.0724
8 2OKK ABU 4.52489
9 3C8E GSH 6.33484
10 3WD6 GSH 7.23982
11 5KQA GSH 7.57576
12 5FHI GSH 8.1448
13 5F05 GSH 10.3774
14 5V4R MGT 10.4938
15 4AGS GSH 10.8597
16 3N5O GSH 10.8597
17 2WUL GSH 11.0169
18 1K0D GSH 11.7647
19 3NY4 SMX 12.6697
20 4ZB6 GDS 19.457
21 3WYW GSH 20.8333
22 2JAC GSH 23.6364
23 4TR1 GSH 28.2609
24 5F06 GSH 33.7963
25 5ECP GSH 36.6516
26 4PNG GSF 42.5339
27 3ISO GSH 43.1193
28 5GZZ GSH 46.3303
29 2ON5 GSH 47.0874
30 3W8S GSH 47.0874
31 5H5L GSH 47.5248
32 5YWX 93C 48.9899
33 5YWX GSH 48.9899
34 1PD2 GSH 49.7487
Pocket No.: 2; Query (leader) PDB : 1ML6; Ligand: GBX; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 1ml6.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 3AI3 SOE 3.16742
3 3R9V DXC 4.52489
4 4O4Z N2O 8.59729
5 2V5K OXM 9.04977
6 5ZCO CHD 10.5882
7 5Z84 CHD 10.5882
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