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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 269 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 237 families.
1 4F0B - GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 4ZBA Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
4 4ZBB - GDN C16 H19 N5 O10 S c1cc(c(cc1....
5 4ZB9 Kd = 3.09 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
6 4ZB6 Kd = 0.53 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
7 4ZB8 Kd = 0.94 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
8 4ZBD Kd = 1.6 uM GSH C10 H17 N3 O6 S C(CC(=O)N[....
9 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
10 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
11 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
12 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 GPR 0.558442 0.654545
17 GPS 0.558442 0.654545
18 GTD 0.552632 0.603175
19 L9X 0.552632 0.622951
20 ESG 0.552632 0.622951
21 1R4 0.545455 0.622951
22 BOB 0.545455 0.745098
23 BWS 0.542373 0.772727
24 48T 0.531646 0.72
25 GVX 0.525 0.755102
26 HGS 0.516129 0.863636
27 GNB 0.512195 0.603175
28 RGS 0.507937 0.893617
29 HCG 0.507937 0.860465
30 LZ6 0.482759 0.690909
31 3GC 0.482143 0.767442
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 with APoc: 73
This union binding pocket(no: 1) in the query (biounit: 4f0b.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3RHC GSH 1.76991
2 2GSQ GBI 2.9703
3 4PB2 5UD 3.57143
4 2WUL GSH 4.23729
5 1R4W GSH 4.91071
6 3WUC GLC GAL 5.10949
7 3VPQ GSH 5.88235
8 4WR4 GSH 6.25
9 2WCI GSH 6.66667
10 5AN1 GSH 6.84932
11 1XW6 GSH 6.88073
12 2JAC GSH 7.27273
13 5KQA GSH 7.57576
14 4AGS GSH 8.48214
15 2XG5 EC5 8.7156
16 2XG5 EC2 8.7156
17 2FHE GSH 8.7963
18 2V6K TGG 8.8785
19 3IK7 BOB 9.45946
20 5LOL GSH 9.76744
21 1GWC GTX 10.2679
22 5J3R GSH 10.3448
23 1PD2 GSH 11.5578
24 5LX9 OLB 11.6071
25 5YWX GSH 11.6162
26 5YWX 93C 11.6162
27 4TR1 GSH 11.9565
28 1U3I GSH 12.3223
29 2C80 GTX 12.3223
30 1OYJ GSH 12.5
31 1YDK GTX 12.6126
32 1M0U GSH 12.9464
33 3IBH GSH 14.7321
34 2GSR GTS 14.9758
35 6F70 GSH 15.4762
36 5GZZ GSH 16.055
37 2C3Q GTX 16.5179
38 3L4N GSH 16.5354
39 1FLJ GSH 16.9643
40 4USS GSH 17.4107
41 2HNL GSH 17.8571
42 4RI6 GSH 25.5814
43 6F05 GTS 30.6977
44 1R5A GTS 31.1927
45 5G5F GSH 31.25
46 3F6D GTX 31.5068
47 3O76 GTB 32.0574
48 3IE3 GSH 32.0574
49 3IE3 N11 32.0574
50 2PVQ GSH 32.3383
51 1PN9 GTX 33.0144
52 4IS0 GDS 33.0357
53 4IS0 1R4 33.0357
54 5ZWP GSH 33.1731
55 3VWX GSH 33.3333
56 1ZL9 GSH 33.8164
57 2IMI GSH 33.9367
58 5ECS GSH 34.5291
59 5ECP GSH 34.5291
60 1V2A GTS 34.7619
61 4YH2 GSH 35.1351
62 1FW1 GSH 35.1852
63 1JLV GSH 36.8421
64 4XT0 GSH 38.8393
65 1AXD GGL CYW GLY 39.2345
66 5A4W QCT 39.6226
67 1TU7 GSH 39.9038
68 6EP7 GSH 40
69 4PNG GSF 41.5179
70 2VO4 GTB 42.0091
71 1N2A GTS 44.2786
72 2DSA HPX 46.3054
73 2DSA GSH 46.3054
Pocket No.: 2; Query (leader) PDB : 4F0B; Ligand: GDS; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 4f0b.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5KAU RHQ 3.0303
2 1I0B PEL 3.125
3 2JBM SRT 3.125
4 5KD8 TNR 3.125
5 3WYJ H78 3.125
6 4URX FK1 3.24324
7 1XMY ROL 3.57143
8 4DXJ 0M9 4.01786
9 3X01 AMP 4.01786
10 2JC9 ADN 4.01786
11 3G58 988 5.80357
12 2C4J GSO 6.88073
13 4ZGM 32M 8.19672
14 5C9J DAO 8.48214
15 5W7B MYR 8.92857
16 5V4R MGT 10.4938
17 1MLD CIT 10.7143
18 5C1M CLR 13.6
19 2Y69 CHD 15.873
20 4OGQ 7PH 19.3548
21 2WOR 2AN 23
22 5ZCO CHD 23.2143
23 5Z84 CHD 23.2143
24 5W97 CHD 23.2143
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