Receptor
PDB id Resolution Class Description Source Keywords
1K0D 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE URE2P IN COMPLEX WITH GLUTATHIONE SACCHAROMYCES CEREVISIAE NITRATE ASSIMILATION STRUCTURAL GENOMICS GENE REGULATION
Ref.: CRYSTAL STRUCTURES OF THE YEAST PRION URE2P FUNCTIO REGION IN COMPLEX WITH GLUTATHIONE AND RELATED COMP BIOCHEMISTRY V. 40 13564 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSH A:355;
B:356;
C:357;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
307.323 C10 H17 N3 O6 S C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K0D 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE URE2P IN COMPLEX WITH GLUTATHIONE SACCHAROMYCES CEREVISIAE NITRATE ASSIMILATION STRUCTURAL GENOMICS GENE REGULATION
Ref.: CRYSTAL STRUCTURES OF THE YEAST PRION URE2P FUNCTIO REGION IN COMPLEX WITH GLUTATHIONE AND RELATED COMP BIOCHEMISTRY V. 40 13564 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
4 1K0D - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 1K0B - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 1K0A - GTX C16 H30 N3 O6 S CCCCCCSC[C....
3 1K0C - GTB C17 H22 N4 O8 S c1cc(ccc1C....
4 1K0D - 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 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: 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 : 1K0D; Ligand: GSH; 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: 1k0d.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1K0D; Ligand: GSH; Similar sites found: 74
This union binding pocket(no: 2) in the query (biounit: 1k0d.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YZX GSF 0.004441 0.41198 0.884956
2 3CYI ATP 0.01431 0.411 1.81818
3 2B4G ORO 0.02002 0.40174 2.30769
4 4OD7 ACE PRO TRP ALA THR CYS ASP SER NH2 0.00716 0.40658 2.63158
5 1R4W GSH 0.003356 0.42593 3.53982
6 4NZ6 DLY 0.01427 0.41537 3.84615
7 5JIB OIA 0.01426 0.41402 3.84615
8 1B4P GPS 0.003836 0.40182 4.14747
9 3WD6 GSH 0.000003972 0.59491 4.29688
10 2AAW GTX 0.0009512 0.41783 4.5045
11 3L4N GSH 0.00007254 0.52959 4.72441
12 1GSU GTX 0.001057 0.4443 5.02283
13 2C4J GSO 0.001359 0.40704 5.04587
14 3KIV ACA 0.005669 0.40792 5.06329
15 3RHC GSH 0.004764 0.4281 5.30973
16 2FHE GSH 0.00526 0.43253 5.55556
17 3O76 GTB 0.001448 0.42551 5.74163
18 1M0U GSH 0.001152 0.46738 6.0241
19 4AFK FLC 0.006027 0.44126 7.30769
20 2JAC GSH 0.00006853 0.53501 8.18182
21 5KQA GSH 0.0001379 0.51994 8.33333
22 4G19 GSH 0.001955 0.43684 9.09091
23 2WCI GSH 0.0182 0.40154 9.23077
24 3ISO GSH 0.006077 0.43102 9.63303
25 2PVQ GSH 0.001714 0.42325 9.95025
26 2GSR GTS 0.0001682 0.49908 10.1449
27 3VPQ GSH 0.0000803 0.53535 10.2941
28 4USS GSH 0.00002937 0.54415 10.3846
29 1OYJ GSH 0.0000904 0.52453 10.8225
30 3W8S GSH 0.00005755 0.53538 11.165
31 1ZL9 GSH 0.0004302 0.50186 11.5942
32 2ON5 GSH 0.0001909 0.50335 11.6505
33 5AN1 GSH 0.007931 0.42362 11.8721
34 2HNL GSH 0.0007155 0.41978 12.4444
35 3IK7 BOB 0.0034 0.41023 12.6126
36 1U3I GSH 0.0001975 0.50757 12.7962
37 3N5O GSH 0.00002197 0.49288 13.1915
38 5H5L GSH 0.0001824 0.49082 13.8614
39 5LOL GSH 0.0000001624 0.68037 14.4186
40 2V6K TGG 0.000008642 0.50991 14.486
41 4TR1 GSH 0.0001217 0.51863 15.2174
42 4AGS GSH 0.00003368 0.54117 15.3846
43 4IS0 GDS 0.00005135 0.487 15.7676
44 4IS0 1R4 0.0001166 0.43712 15.7676
45 1N2A GTS 0.0005377 0.4576 15.9204
46 1PD2 GSH 0.00003878 0.54793 16.5829
47 1TU7 GSH 0.0001487 0.4829 16.8269
48 2C3Q GTX 0.0001849 0.4844 17.004
49 1DUG GSH 0.001072 0.46797 18.8034
50 1V2A GTS 0.000005146 0.58872 19.5238
51 2DSA HPX 0.00015 0.42661 19.7044
52 2DSA GSH 0.0001647 0.41853 19.7044
53 2YCD GTB 0.001345 0.44439 20
54 5GZZ GSH 0.009588 0.40867 20.1835
55 3F6D GTX 0.000142 0.46888 21.4612
56 1R5A GTS 0.00001966 0.54462 22.4771
57 1PN9 GTX 0.0001057 0.48896 22.9665
58 2IMI GSH 0.00001409 0.51129 24.8869
59 1GWC GTX 0.00001371 0.54432 30.8696
60 1VF1 GSH 0.003076 0.40616 31.441
61 4RI6 GSH 0.00001349 0.55261 33.9535
62 3WYW GSH 0.00002622 0.54663 35.1852
63 3VWX GSH 0.000001735 0.6058 37.8378
64 4YH2 GSH 0.000003528 0.58106 40.0901
65 1JLV GSH 0.00004511 0.527 40.1914
66 3IBH GSH 0.001017 0.41956 40.7725
67 5ECP GSH 0.0007687 0.45567 40.8072
68 4PNG GSF 0.000003795 0.57951 43.2314
69 2VO4 GTB 0.00006472 0.44179 43.8356
70 1FW1 GSH 0.0003475 0.4662 44.9074
71 3C8E GSH 0.00001557 0.5343 45.7692
72 1AXD GGL CYW GLY 0.0000009783 0.61829 45.933
73 5F05 GSH 0.00001758 0.53918 46.2264
74 5F06 GSH 0.00001305 0.54535 48.6111
Pocket No.: 3; Query (leader) PDB : 1K0D; Ligand: GSH; 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: 1k0d.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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