Receptor
PDB id Resolution Class Description Source Keywords
6T48 2.17 Å EC: 3.4.22.29 BOVINE ENTEROVIRUS F3 IN COMPLEX WITH GLUTATHIONE AND A CYSTEINYLGLYCINE DIPEPTIDE ENTEROVIRUS F ENTEROVIRUS F3 ENTEROVIRUS CAPSID ASSEMBLY GLUTATHIONE CYDIPEPTIDE VIRUS
Ref.: GLUTATHIONE FACILITATES ENTEROVIRUS ASSEMBLY BY BIN DRUGGABLE POCKET. COMMUN BIOL V. 3 9 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:306;
A:307;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 C:303;
A:305;
C:302;
B:301;
A:304;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
K A:309;
B:302;
C:304;
A:308;
 Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
GSH A:303;
 Valid;
 none;
 submit data
307.323 C10 H17 N3 O6 S C(CC(...
CYS GLY A:301;
 Valid;
 none;
 submit data
180.228 n/a SCC(N...
CL C:305;
C:306;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
STE A:302;
 Valid;
 none;
 submit data
284.477 C18 H36 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6T4C 1.8 Å EC: 3.4.22.29 BOVINE ENTEROVIRUS F3 IN COMPLEX WITH GLUTATHIONE ENTEROVIRUS F ENTEROVIRUS F3 ENTEROVIRUS CAPSID ASSEMBLY GLUTATHIONE CYDIPEPTIDE VIRUS
Ref.: GLUTATHIONE FACILITATES ENTEROVIRUS ASSEMBLY BY BIN DRUGGABLE POCKET. COMMUN BIOL V. 3 9 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6T48 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 6T4C - GSH C10 H17 N3 O6 S C(CC(=O)N[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6T48 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 6T4C - GSH C10 H17 N3 O6 S C(CC(=O)N[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5BNO - NAG GAL SIA n/a n/a
2 5BNP - NAG GAL SIA n/a n/a
3 4WM7 - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
4 4WM8 - DKA C10 H20 O2 CCCCCCCCCC....
5 5BNN - BGC GAL SIA n/a n/a
6 6T48 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 6T4C - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1NCQ - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
9 4Q4X - SIA C11 H19 N O9 CC(=O)N[C@....
10 4Q4Y - SIA C11 H19 N O9 CC(=O)N[C@....
11 1ND2 - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 53
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 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 0HH 0.528571 0.782609
18 GSB 0.528571 0.878049
19 KSN 0.528302 0.789474
20 GSO 0.521127 0.857143
21 BOB 0.493506 0.75
22 GTB 0.493333 0.631579
23 P9H 0.486842 0.857143
24 GBI 0.486842 0.782609
25 48T 0.481013 0.8
26 L9X 0.480519 0.62069
27 GTD 0.480519 0.6
28 ESG 0.480519 0.62069
29 1R4 0.474359 0.62069
30 GIP 0.474359 0.6
31 GPS 0.468354 0.72
32 GPR 0.468354 0.72
33 GBP 0.468354 0.6
34 GAZ 0.457831 0.679245
35 GVX 0.45679 0.8
36 HFV 0.447761 0.8
37 ASV 0.446154 0.9
38 GNB 0.445783 0.6
39 W05 0.444444 0.923077
40 VB1 0.444444 0.9
41 LZ6 0.436782 0.692308
42 ACV 0.430769 0.878049
43 BCV 0.424242 0.9
44 CDH 0.424242 0.818182
45 2G2 0.42029 0.615385
46 HGA 0.42 0.622222
47 M8F 0.411765 0.837209
48 MEQ 0.411765 0.658537
49 TS4 0.410256 0.804348
50 M9F 0.405797 0.837209
51 KKA 0.4 0.894737
52 M2W 0.4 0.8
53 ACW 0.4 0.8
Ligand no: 2; Ligand: CYS GLY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CYS GLY 1 1
Ligand no: 3; Ligand: STE; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: GSH; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GSN 0.9495
2 MP2 0.9045
3 ALA ALA ALA ALA 0.8738
4 GGL CYW GLY 0.8570
5 DN8 0.8566
Ligand no: 2; Ligand: CYS GLY; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 3; Ligand: STE; Similar ligands found: 5
No: Ligand Similarity coefficient
1 OCD 0.9061
2 HDS 0.9043
3 EPA 0.8990
4 ACD 0.8862
5 78M 0.8680
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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