Receptor
PDB id Resolution Class Description Source Keywords
4ZB6 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE URE2P4 FROM PHA CHRYSOSPORIUM IN COMPLEX WITH OXIDIZED GLUTATHIONE. PHANEROCHAETE CHRYSOSPORIUM GLUTATHIONE TRANSFERASE GST FOLD OXYDIZED GLUTATHIONE TRA
Ref.: EVOLUTIONARY DIVERGENCE OF URE2PA GLUTATHIONE TRANS IN WOOD DEGRADING FUNGI. FUNGAL GENET. BIOL. V. 83 103 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDS A:300;
C:300;
B:300;
D:300;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.53 uM
612.631 C20 H32 N6 O12 S2 C(CC(...
NA C:301;
A:301;
D:301;
B:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZB6 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GLUTATHIONE TRANSFERASE URE2P4 FROM PHA CHRYSOSPORIUM IN COMPLEX WITH OXIDIZED GLUTATHIONE. PHANEROCHAETE CHRYSOSPORIUM GLUTATHIONE TRANSFERASE GST FOLD OXYDIZED GLUTATHIONE TRA
Ref.: EVOLUTIONARY DIVERGENCE OF URE2PA GLUTATHIONE TRANS IN WOOD DEGRADING FUNGI. FUNGAL GENET. BIOL. V. 83 103 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4ZB6 Kd = 0.53 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4ZBA Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
2 4ZBB - GDN C16 H19 N5 O10 S c1cc(c(cc1....
3 4ZB9 Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
4 4ZB6 Kd = 0.53 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
5 4ZB8 Kd = 0.94 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
6 4ZBD Kd = 1.6 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4ZBA Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
2 4ZB6 Kd = 0.53 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
3 4ZBD Kd = 1.6 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
4 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
5 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
6 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GDS; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 GDS 1 1
2 GS8 0.777778 0.791667
3 GSM 0.763636 0.782609
4 AHE 0.75 0.8
5 HGD 0.736842 0.909091
6 TGG 0.677419 0.883721
7 GSH 0.672727 0.837209
8 GTS 0.627119 0.661017
9 GSF 0.616667 0.722222
10 0HH 0.608696 0.77551
11 GSB 0.608696 0.782609
12 TS4 0.605634 0.913043
13 GSO 0.6 0.765957
14 GBI 0.581081 0.705882
15 GTB 0.567568 0.633333
16 GPS 0.558442 0.654545
17 GPR 0.558442 0.654545
18 ESG 0.552632 0.622951
19 GTD 0.552632 0.603175
20 L9X 0.552632 0.622951
21 1R4 0.545455 0.622951
22 BOB 0.545455 0.745098
23 48T 0.531646 0.72
24 GVX 0.525 0.755102
25 HGS 0.516129 0.863636
26 GNB 0.512195 0.603175
27 RGS 0.507937 0.893617
28 HCG 0.507937 0.860465
29 LZ6 0.482759 0.690909
30 3GC 0.482143 0.767442
31 GSH GSH 0.476923 0.930233
32 GTX 0.459459 0.76
33 GSN 0.449275 0.730769
34 LTX 0.4375 0.745098
35 0HG 0.435897 0.692308
36 TS5 0.423077 0.826087
37 GCG 0.421053 0.847826
38 GAZ 0.420455 0.62069
39 GBX 0.415842 0.631579
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZB6; Ligand: GDS; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 4zb6.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M0U GSH 0.00005952 0.54608 5.38117
2 1OYJ GSH 0.000001279 0.44962 6.06061
3 4NZ6 DLY 0.01166 0.42227 6.27803
4 1K1Y MAL 0.01703 0.41149 7.17489
5 3G58 988 0.02096 0.40126 9.86547
6 3VPQ GSH 0.000002829 0.41194 10.2941
7 3L4N GSH 0.00001188 0.58359 12.5984
8 1YDK GTX 0.002051 0.4262 12.6126
9 5H5L GSH 0.00001246 0.55937 12.8713
10 3IE3 GSH 0.0004213 0.41611 14.3541
11 3IE3 N11 0.0004213 0.41611 14.3541
12 1PD2 GSH 0.000001408 0.43525 15.0754
13 3IK7 BOB 0.002549 0.42858 15.3153
14 2V6K TGG 0.0000332 0.50709 15.4206
15 3WD6 GSH 0.000000582 0.45928 15.6951
16 3O76 GTB 0.0008106 0.4508 15.7895
17 5LOL GSH 0.00000007811 0.70924 15.814
18 4G10 GSH 0.004128 0.42456 16.1435
19 4AGS GSH 0.000001957 0.45965 16.5919
20 1GWC GTX 0.000002596 0.59271 17.0404
21 2GSR GTS 0.0001768 0.40465 17.8744
22 2HNL GSH 0.0002153 0.40563 18.8341
23 4G19 GSH 0.0001343 0.42733 19.2825
24 2AAW GTX 0.002004 0.4255 19.7309
25 3N5O GSH 0.000002736 0.51458 20.1794
26 1V2A GTS 0.000005812 0.59853 29.0476
27 5GZZ GSH 0.005817 0.43089 30.2752
28 2C3Q GTX 0.00004329 0.52602 31.3901
29 2ON5 GSH 0.0000305 0.55587 33.4951
30 1TU7 GSH 0.0002182 0.48675 34.1346
31 3WYW GSH 0.0000025 0.61185 34.2593
32 1JLV GSH 0.000001536 0.61299 34.4498
33 1ZL9 GSH 0.000003986 0.61917 34.7826
34 1PN9 GTX 0.00002584 0.51184 35.8852
35 2C80 GTX 0.001369 0.44192 36.019
36 3F6D GTX 0.0000065 0.54434 36.9863
37 2VCX D26 0.0009306 0.46618 37.1859
38 2VCX GSH 0.0009306 0.46618 37.1859
39 4IS0 GDS 0.007039 0.41645 37.2197
40 4IS0 1R4 0.01393 0.41032 37.2197
41 5ECP GSH 0.0003307 0.41537 39.4619
42 2DSA HPX 0.0000412 0.47249 39.9015
43 2DSA GSH 0.00004841 0.46278 39.9015
44 1R5A GTS 0.005176 0.41059 40.367
45 2VO4 GTB 0.00002047 0.49158 41.0959
46 3VWX GSH 0.000000308 0.6587 42.7928
47 2IMI GSH 0.000003127 0.50355 42.9864
48 4RI6 GSH 0.00000002536 0.5299 43.2558
49 1N2A GTS 0.00004616 0.44867 43.2836
50 5A4W QCT 0.000006554 0.41117 44.3396
51 1AXD GGL CYW GLY 0.00000001236 0.73066 44.4976
52 5F05 GSH 0.000000127 0.52241 45.283
53 5F06 GSH 0.0000003646 0.63443 45.8333
54 4YH2 GSH 0.000000426 0.48779 45.9459
55 3C8E GSH 0.0000001506 0.52363 47.5336
Pocket No.: 2; Query (leader) PDB : 4ZB6; Ligand: GDS; 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: 4zb6.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZB6; Ligand: GDS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zb6.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZB6; Ligand: GDS; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 4zb6.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VPD TLA 0.04653 0.40062 4.03587
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