Receptor
PDB id Resolution Class Description Source Keywords
1F3A 1.9 Å EC: 2.5.1.18 CRYSTAL STRUCTURE OF MGSTA1-1 IN COMPLEX WITH GSH MUS MUSCULUS GLUTATHIONE S-TRANSFERASE GLUTATHIONE
Ref.: RESIDUE R216 AND CATALYTIC EFFICIENCY OF A MURINE CLASS ALPHA GLUTATHIONE S-TRANSFERASE TOWARD BENZO[A]PYRENE 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
GSH A:224;
B:226;
Valid;
Valid;
none;
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
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 54 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 (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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 1GSE ic50 ~ 1.8 uM GSH EAA n/a n/a
18 5JCU - GVX C19 H26 N4 O6 S2 c1ccc(cc1)....
19 1PL1 - ABY C17 H25 N3 O5 S COc1ccc(cc....
20 4HJ2 - LZ6 C24 H35 Cl N4 O8 S c1cc(ccc1C....
21 1AGS - GTX C16 H30 N3 O6 S CCCCCCSC[C....
22 1YDK Kd = 1.3 uM GTX C16 H30 N3 O6 S CCCCCCSC[C....
23 2VCT - ASD C19 H26 O2 C[C@]12CCC....
24 1EV9 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
25 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
26 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
27 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
28 1ML6 - GBX C30 H27 N3 O9 S c1cc2ccc3c....
29 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
30 1VF1 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
31 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 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 1EV4 - GTS C10 H17 N3 O9 S C(CC(=O)N[....
10 1F3A - GSH C10 H17 N3 O6 S C(CC(=O)N[....
11 1F3B - GBX C30 H27 N3 O9 S c1cc2ccc3c....
12 1VF2 - GTX C16 H30 N3 O6 S CCCCCCSC[C....
13 1VF3 - GDN C16 H19 N5 O10 S c1cc(c(cc1....
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 : 1ML6; Ligand: GBX; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 1ml6.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YCD GTB 0.01081 0.43412 0.904977
2 1KTG AMP 0.02543 0.42154 2.89855
3 3L4N GSH 0.03803 0.41838 3.14961
4 5KQA GSH 0.01253 0.4458 7.57576
5 5V4R MGT 0.04237 0.419 10.4938
6 4AGS GSH 0.01128 0.44611 10.8597
7 2JAC GSH 0.01341 0.44243 23.6364
8 4TR1 GSH 0.04968 0.41159 28.2609
9 5F06 GSH 0.03883 0.40882 33.7963
10 3ISO GSH 0.00001765 0.6039 43.1193
11 5GZZ GSH 0.001509 0.49266 46.3303
12 5H5L GSH 0.0001339 0.53804 47.5248
13 2VCX D26 0.00000856 0.48464 48.7437
14 2VCX GSH 0.00000856 0.48464 48.7437
Pocket No.: 2; Query (leader) PDB : 1ML6; Ligand: GBX; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ml6.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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