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Receptor
PDB id Resolution Class Description Source Keywords
3GX0 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-DEPENDENT DISULFIDE BOND OXIDOREDUCTASE ESCHERICHIA COLI TRANSFERASE GLUTATHIONE GLUTATHIONE DISULFIDE DISULFIDE BOND OXIDOREDUCTASE
Ref.: ANALYSIS OF THE STRUCTURE AND FUNCTION OF YFCG FROM ESCHERICHIA COLI REVEALS AN EFFICIENT AND UNIQUE DISULFIDE BOND REDUCTASE. BIOCHEMISTRY V. 48 6559 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDS A:301;
Valid;
none;
Kd = 2.4 uM
612.631 C20 H32 N6 O12 S2 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GX0 2.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GSH-DEPENDENT DISULFIDE BOND OXIDOREDUCTASE ESCHERICHIA COLI TRANSFERASE GLUTATHIONE GLUTATHIONE DISULFIDE DISULFIDE BOND OXIDOREDUCTASE
Ref.: ANALYSIS OF THE STRUCTURE AND FUNCTION OF YFCG FROM ESCHERICHIA COLI REVEALS AN EFFICIENT AND UNIQUE DISULFIDE BOND REDUCTASE. BIOCHEMISTRY V. 48 6559 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3GX0 Kd = 2.4 uM 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 1205 families.
1 3GX0 Kd = 2.4 uM 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 : 3GX0; Ligand: GDS; Similar sites found with APoc: 87
This union binding pocket(no: 1) in the query (biounit: 3gx0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1K4M CIT 1.87793
2 4G10 GSH 2.32558
3 4NYT PC 2.32558
4 1OYJ GSH 2.5974
5 1M0U GSH 2.7907
6 1R4W GSH 3.25581
7 3IE3 N11 3.34928
8 3IE3 GSH 3.34928
9 6GCB GSH 3.72093
10 4JYM KKN 4.18605
11 4G19 GSH 5.11628
12 4USS GSH 5.11628
13 2GSQ GBI 5.44554
14 4AGS GSH 5.5814
15 4XPQ FUL 5.5814
16 5ECS GSH 6.51163
17 5ECP GSH 6.51163
18 5LX9 OLB 6.51163
19 2GSR GTS 6.76329
20 1K1Y MAL 6.97674
21 1PD2 GSH 7.53769
22 3ISO GSH 8.37209
23 6F70 GSH 8.83721
24 3O76 GTB 9.09091
25 2FHE GSH 9.76744
26 5YWX GSH 10.6061
27 5YWX 93C 10.6061
28 3N5O GSH 10.6977
29 1DUG GSH 11.1628
30 5GZZ GSH 11.1628
31 3VPQ GSH 11.2745
32 1ZL9 GSH 11.5942
33 5LOL GSH 11.6279
34 1YDK GTX 11.6279
35 5H5L GSH 11.8812
36 3W8S GSH 12.1359
37 1Z0N BCD 13.5417
38 4YEF 4CQ 14.6067
39 4WR4 GSH 14.7541
40 2ON5 GSH 16.0194
41 4ITU NAI 16.3569
42 5AN1 GSH 18.1395
43 1GSU GTX 18.1395
44 1U3I GSH 19.9052
45 2HNL GSH 20.4444
46 1GWC GTX 20.9302
47 6F68 4EU 20.9302
48 6F68 GSH 20.9302
49 2AAW GTX 26.5116
50 2C4J GSO 26.9767
51 3L4N GSH 28.3465
52 1XW6 GSH 29.3023
53 1VF1 GSH 29.7674
54 1TU7 GSH 29.8077
55 2YCD GTB 31.6279
56 1V2A GTS 32.8571
57 2C3Q GTX 33.9535
58 4RI6 GSH 34.4186
59 3IK7 BOB 34.8837
60 2IMI GSH 35.3488
61 2V6K TGG 35.9813
62 6EP7 GSH 37.2093
63 5G5F GSH 37.2093
64 3WD6 GSH 37.6744
65 4YH2 GSH 38.1395
66 5A4W QCT 38.6792
67 5FHI GSH 39.5349
68 1AXD GGL CYW GLY 39.7129
69 1R5A GTS 40
70 4IS0 GDS 40
71 4IS0 1R4 40
72 6F05 GTS 40.4651
73 1FW1 GSH 40.9302
74 2PVQ GSH 41.791
75 2VO4 GTB 41.8605
76 3VWX GSH 42.7907
77 3WYW GSH 42.7907
78 3IBH GSH 42.7907
79 3F6D GTX 43.2558
80 5F05 GSH 43.3962
81 1PN9 GTX 45.4545
82 1N2A GTS 45.7711
83 5F06 GSH 46.5116
84 5ZWP GSH 46.6346
85 2DSA GSH 48.2759
86 2DSA HPX 48.2759
87 1JLV GSH 49.2823
Pocket No.: 2; Query (leader) PDB : 3GX0; Ligand: GDS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3gx0.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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