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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 1443 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 1205 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 (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 : 4ZB6; Ligand: GDS; Similar sites found with APoc: 100
This union binding pocket(no: 1) in the query (biounit: 4zb6.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5W7B MYR 2.69058
2 5LX9 OLB 3.16901
3 1R4W GSH 3.58744
4 4WR4 GSH 3.68852
5 1NXJ TLA 3.82514
6 2BCG GER 3.8835
7 5AN1 GSH 4.10959
8 4ZGM 32M 4.91803
9 5KD8 TNR 5.38117
10 1M0U GSH 5.38117
11 1OYJ GSH 6.06061
12 4NZ6 DLY 6.27803
13 4PTN PYR 6.27803
14 1RVV INI 6.49351
15 4OGQ 7PH 6.51163
16 1K1Y MAL 7.17489
17 4DXJ 0M9 7.62332
18 1GSU GTX 9.58904
19 6F70 GSH 9.86547
20 3G58 988 9.86547
21 3VPQ GSH 10.2941
22 4GNC ASO 10.7623
23 2YCD GTB 11.2108
24 4USS GSH 12.1076
25 1VF1 GSH 12.1076
26 3L4N GSH 12.5984
27 1YDK GTX 12.6126
28 5H5L GSH 12.8713
29 1I0B PEL 13.0045
30 6GCB GSH 13.4529
31 4K10 NI9 13.9013
32 4JZX 476 13.9013
33 3IE3 N11 14.3541
34 3IE3 GSH 14.3541
35 1XMY ROL 14.7982
36 1PD2 GSH 15.0754
37 3IK7 BOB 15.3153
38 2V6K TGG 15.4206
39 3WD6 GSH 15.6951
40 3O76 GTB 15.7895
41 5LOL GSH 15.814
42 4G10 GSH 16.1435
43 4AGS GSH 16.5919
44 1GWC GTX 17.0404
45 2GSQ GBI 17.3267
46 2GSR GTS 17.8744
47 2C4J GSO 17.8899
48 2HNL GSH 18.8341
49 4G19 GSH 19.2825
50 2AAW GTX 19.7309
51 3N5O GSH 20.1794
52 6F68 GSH 21.9731
53 6F68 4EU 21.9731
54 5ZCO CHD 24.4898
55 5W97 CHD 24.4898
56 1V2A GTS 29.0476
57 5GZZ GSH 30.2752
58 1XW6 GSH 31.1927
59 2C3Q GTX 31.3901
60 1U3I GSH 32.7014
61 2ON5 GSH 33.4951
62 5G5F GSH 33.6323
63 1TU7 GSH 34.1346
64 3WYW GSH 34.2593
65 3ISO GSH 34.4037
66 1JLV GSH 34.4498
67 3W8S GSH 34.466
68 1ZL9 GSH 34.7826
69 2FHE GSH 35.6481
70 1PN9 GTX 35.8852
71 2C80 GTX 36.019
72 3F6D GTX 36.9863
73 4IS0 GDS 37.2197
74 4IS0 1R4 37.2197
75 5YWX 93C 37.3737
76 5YWX GSH 37.3737
77 5FHI GSH 38.1166
78 6EP7 GSH 39.0909
79 5ECP GSH 39.4619
80 5ECS GSH 39.4619
81 1FW1 GSH 39.8148
82 2DSA HPX 39.9015
83 2DSA GSH 39.9015
84 1R5A GTS 40.367
85 2VO4 GTB 41.0959
86 2PVQ GSH 41.2935
87 3VWX GSH 42.7928
88 2IMI GSH 42.9864
89 4RI6 GSH 43.2558
90 1N2A GTS 43.2836
91 5A4W QCT 44.3396
92 1AXD GGL CYW GLY 44.4976
93 5ZWP GSH 45.1923
94 5F05 GSH 45.283
95 5F06 GSH 45.8333
96 4YH2 GSH 45.9459
97 3IBH GSH 46.6368
98 5UUO GSH 47.0852
99 6F05 GTS 47.4419
100 3C8E GSH 47.5336
Pocket No.: 2; Query (leader) PDB : 4ZB6; Ligand: GDS; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 4zb6.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1M5B BN1 7.17489
2 4M0R 644 8.96861
3 1ML6 GBX 19.457
Pocket No.: 3; Query (leader) PDB : 4ZB6; Ligand: GDS; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 4zb6.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3PMA SCR 2.24215
2 1SR7 MOF 3.58744
3 2JC9 ADN 4.4843
4 1RV0 NDG 6.25
5 3WYJ H78 7.17489
6 5Z84 CHD 24.4898
Pocket No.: 4; Query (leader) PDB : 4ZB6; Ligand: GDS; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 4zb6.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2HHP FLC 1.34529
2 4UMJ BFQ 3.13901
3 2QZS 250 10.7623
4 2QZS GLC 10.7623
5 2QZS ADP 10.7623
6 2Y69 CHD 23.2558
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