Receptor
PDB id Resolution Class Description Source Keywords
4Q4Y 1.88 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF COXSACKIEVIRUS A24V SOAKED WITH DISIALY TETRAOSE (DSLNT) COXSACKIEVIRUS A24 COXSACKIEVIRUS A24V VIRUS
Ref.: A SIALIC ACID BINDING SITE IN A HUMAN PICORNAVIRUS. PLOS PATHOG. V. 10 04401 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA 1:5005;
1:5006;
2:401;
3:601;
1:5004;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
HEZ 1:5002;
1:5003;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C(CCC...
CL 3:603;
2:403;
3:602;
1:5010;
1:5007;
1:5008;
1:5009;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MYR 4:101;
Invalid;
none;
submit data
228.371 C14 H28 O2 CCCCC...
MG 2:402;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SIA 1:5001;
Valid;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Q4X 1.65 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF COXSACKIEVIRUS A24V SOAKED WITH 6'-SIAL (6SL) COXSACKIEVIRUS A24 COXSACKIEVIRUS A24V VIRUS
Ref.: A SIALIC ACID BINDING SITE IN A HUMAN PICORNAVIRUS. PLOS PATHOG. V. 10 04401 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 4Q4X - SIA C11 H19 N O9 CC(=O)N[C@....
2 4Q4Y - SIA C11 H19 N O9 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 4Q4X - SIA C11 H19 N O9 CC(=O)N[C@....
2 4Q4Y - SIA C11 H19 N O9 CC(=O)N[C@....
3 1PVC - ILE SER GLU VAL n/a n/a
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: SIA; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 42D 0.758621 0.875
4 18D 0.758621 0.955556
5 NGE 0.754386 0.933333
6 NGC 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 SIA CMO 0.59375 0.877551
10 CNP 0.58209 0.875
11 KDM 0.568965 0.72093
12 KDN 0.568965 0.72093
13 SIA SIA 0.565789 0.826923
14 SLB SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA SIA 0.558442 0.826923
16 SLB SIA SIA 0.558442 0.826923
17 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
18 FSI 0.515152 0.895833
19 SFJ 0.5 0.875
20 6KL 0.5 0.807692
21 MN0 0.485714 0.895833
22 EQP 0.470588 0.788462
23 AXP 0.470588 0.788462
24 GAL SIA 0.4625 0.86
25 SID 0.459459 0.82
26 SIA SIA SIA 0.453488 0.826923
27 MUS 0.449438 0.796296
28 NXD 0.447368 0.792453
29 WIA SIA 0.447059 0.767857
30 2FG SIA 0.447059 0.796296
31 KDO 0.435484 0.704545
32 NAG SIA 0.430233 0.781818
33 BND 0.416667 0.807692
34 SKD 0.414286 0.875
35 GAL SIA SIA 0.410526 0.811321
36 E3M 0.402778 0.606061
37 4AM 0.4 0.833333
38 DAN 0.4 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: SIA; Similar ligands found: 27
No: Ligand Similarity coefficient
1 49A 0.9738
2 9AM 0.9671
3 DF4 0.9637
4 G28 0.9369
5 GC9 0.9014
6 G39 0.8962
7 9GW 0.8947
8 0HX 0.8920
9 ST5 0.8919
10 9GT 0.8895
11 K99 0.8872
12 ZMR 0.8860
13 2H8 0.8805
14 ST4 0.8777
15 R2D 0.8751
16 5M8 0.8749
17 9GN 0.8727
18 9GQ 0.8684
19 NG1 0.8662
20 KFN 0.8658
21 9GZ 0.8646
22 ST6 0.8636
23 LNV 0.8630
24 FID 0.8627
25 HBQ 0.8617
26 GYG 0.8600
27 RP6 0.8554
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback