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 552 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 426 families.
1 3M8U Kd = 12.9 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 3M8U Kd = 12.9 uM GDS C20 H32 N6 O12 S2 C(CC(=O)N[....
2 6PU3 Kd = 7.06 uM SER THR SER ALA n/a n/a
3 6OFQ Kd = 7.06 uM SER THR SER ALA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GDS; Similar ligands found: 42
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 GSB 0.608696 0.782609
11 0HH 0.608696 0.77551
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 P9H 0.56 0.804348
17 GPS 0.558442 0.654545
18 GPR 0.558442 0.654545
19 GTD 0.552632 0.603175
20 L9X 0.552632 0.622951
21 ESG 0.552632 0.622951
22 1R4 0.545455 0.622951
23 BOB 0.545455 0.745098
24 BWS 0.542373 0.772727
25 48T 0.531646 0.72
26 GVX 0.525 0.755102
27 HGS 0.516129 0.863636
28 GNB 0.512195 0.603175
29 HCG 0.507937 0.860465
30 RGS 0.507937 0.893617
31 KSN 0.491228 0.738095
32 GSH GSH 0.484375 0.953488
33 LZ6 0.482759 0.690909
34 3GC 0.482143 0.767442
35 GTX 0.459459 0.76
36 GSN 0.449275 0.730769
37 LTX 0.4375 0.745098
38 0HG 0.435897 0.692308
39 TS5 0.423077 0.826087
40 GCG 0.421053 0.847826
41 GAZ 0.420455 0.62069
42 GBX 0.415842 0.631579
Similar Ligands (3D)
Ligand no: 1; Ligand: GDS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3M8U; 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: 1) in the query (biounit: 3m8u.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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