Receptor
PDB id Resolution Class Description Source Keywords
4F0B 1.45 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE GLUTATHIONE TRANSFERASE URE2P1 FROM PHANEROCHAETE CHRYSOSPORIUM. PHANEROCHAETE CHRYSOSPORIUM THIOL TRANSFERASE GST FOLD OXYDIZED GLUTATHIONE TRANSFERA
Ref.: ATYPICAL FEATURES OF A URE2P GLUTATHIONE TRANSFERAS PHANEROCHAETE CHRYSOSPORIUM. FEBS LETT. V. 587 2125 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDS B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
612.631 C20 H32 N6 O12 S2 C(CC(...
GOL B:303;
B:302;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4F0B 1.45 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF THE GLUTATHIONE TRANSFERASE URE2P1 FROM PHANEROCHAETE CHRYSOSPORIUM. PHANEROCHAETE CHRYSOSPORIUM THIOL TRANSFERASE GST FOLD OXYDIZED GLUTATHIONE TRANSFERA
Ref.: ATYPICAL FEATURES OF A URE2P GLUTATHIONE TRANSFERAS PHANEROCHAETE CHRYSOSPORIUM. FEBS LETT. V. 587 2125 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4F0B - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4F0B - GDS C20 H32 N6 O12 S2 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 3GX0 Kd = 2.4 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
2 4F0B - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
3 4ZBB - GDN C16 H19 N5 O10 S c1cc(c(cc1....
4 4ZB9 Kd = 3.09 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 1K0D - GSH C10 H17 N3 O6 S C(CC(=O)N[....
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 : 4F0B; Ligand: GDS; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4f0b.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4F0B; Ligand: GDS; Similar sites found: 42
This union binding pocket(no: 2) in the query (biounit: 4f0b.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JBM SRT 0.02037 0.42249 3.125
2 3WYJ H78 0.0303 0.40615 3.125
3 1XW6 GSH 0.006714 0.41831 6.88073
4 5KQA GSH 0.00056 0.49619 7.57576
5 4AGS GSH 0.00003518 0.43066 8.48214
6 2V6K TGG 0.0003774 0.44016 8.8785
7 5LOL GSH 0.0000001277 0.45398 9.76744
8 1GWC GTX 0.00004711 0.52885 10.2679
9 2VCX D26 0.001804 0.4566 11.5578
10 2VCX GSH 0.001804 0.4566 11.5578
11 1PD2 GSH 0.00002757 0.40733 11.5578
12 2C80 GTX 0.01103 0.40547 12.3223
13 1OYJ GSH 0.00001353 0.57783 12.5
14 1M0U GSH 0.0006942 0.48792 12.9464
15 3IBH GSH 0.0001549 0.46101 14.7321
16 2C3Q GTX 0.0004476 0.42043 16.5179
17 3L4N GSH 0.0001474 0.52351 16.5354
18 4USS GSH 0.0001679 0.51559 17.4107
19 4RI6 GSH 0.0000004636 0.49775 25.5814
20 1R5A GTS 0.000003385 0.47647 31.1927
21 3F6D GTX 0.00005494 0.46763 31.5068
22 3IE3 N11 0.000295 0.46589 32.0574
23 3IE3 GSH 0.000295 0.46589 32.0574
24 2PVQ GSH 0.001051 0.41984 32.3383
25 1PN9 GTX 0.0002257 0.44954 33.0144
26 4IS0 1R4 0.0001608 0.46784 33.0357
27 4IS0 GDS 0.00007131 0.46156 33.0357
28 3VWX GSH 0.00001306 0.44821 33.3333
29 2IMI GSH 0.00007066 0.46302 33.9367
30 5ECP GSH 0.0009409 0.40105 34.5291
31 1V2A GTS 0.00001333 0.43528 34.7619
32 4YH2 GSH 0.000004148 0.47491 35.1351
33 1FW1 GSH 0.00005004 0.45635 35.1852
34 1JLV GSH 0.00002388 0.4494 36.8421
35 1AXD GGL CYW GLY 0.0000002954 0.65686 39.2345
36 5A4W QCT 0.0001329 0.4993 39.6226
37 1TU7 GSH 0.001235 0.40092 39.9038
38 4PNG GSF 0.000003235 0.4759 41.5179
39 2VO4 GTB 0.0001728 0.46855 42.0091
40 1N2A GTS 0.0001202 0.44336 44.2786
41 2DSA HPX 0.00004174 0.46779 46.3054
42 2DSA GSH 0.00004686 0.45923 46.3054
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