Receptor
PDB id Resolution Class Description Source Keywords
3M8U 1.85 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF GLUTATHIONE-BINDING PROTEIN A (GBPA) FR HAEMOPHILUS PARASUIS SH0165 IN COMPLEX WITH GLUTATHIONE DIS( GSSG) HAEMOPHILUS PARASUIS GLUTATHIONE BINDING PROTEIN ABC-TYPE TRANSPORT SYSTEM PERICOMPONENT TRANSPORT PROTEIN
Ref.: GLUTATHIONE IMPORT IN HAEMOPHILUS INFLUENZAE RD IS THE PERIPLASMIC HEME-BINDING PROTEIN HBPA PROC.NATL.ACAD.SCI.USA V. 107 13270 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GDS A:1;
Valid;
none;
Kd = 12.9 uM
612.631 C20 H32 N6 O12 S2 C(CC(...
MLI A:2;
A:3;
A:4;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3M8U 1.85 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF GLUTATHIONE-BINDING PROTEIN A (GBPA) FR HAEMOPHILUS PARASUIS SH0165 IN COMPLEX WITH GLUTATHIONE DIS( GSSG) HAEMOPHILUS PARASUIS GLUTATHIONE BINDING PROTEIN ABC-TYPE TRANSPORT SYSTEM PERICOMPONENT TRANSPORT PROTEIN
Ref.: GLUTATHIONE IMPORT IN HAEMOPHILUS INFLUENZAE RD IS THE PERIPLASMIC HEME-BINDING PROTEIN HBPA PROC.NATL.ACAD.SCI.USA V. 107 13270 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3M8U Kd = 12.9 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 355 families.
1 3M8U Kd = 12.9 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3M8U Kd = 12.9 uM GDS C20 H32 N6 O12 S2 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 : 3M8U; Ligand: GDS; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 3m8u.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RCU BUJ 0.006072 0.42696 1.91571
2 4NV0 MG7 0.02403 0.40787 2.82132
3 4NS0 PIO 0.02234 0.41309 4.51128
4 3TUR DGL 0.0161 0.42091 4.52962
5 2BVE PH5 0.02649 0.41699 11.7647
6 3VPB GLU 0.02659 0.40563 12.5
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