Receptor
PDB id Resolution Class Description Source Keywords
1QFO 1.85 Å NON-ENZYME: IMMUNE N-TERMINAL DOMAIN OF SIALOADHESIN (MOUSE) IN COMPLEX WITH 3'SIALYLLACTOSE MUS MUSCULUS IMMUNOGLOBULIN SUPERFAMILY CARBOHYDRATE BINDING IMMUNE SYS
Ref.: CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF SIALO IN COMPLEX WITH 3' SIALYLLACTOSE AT 1.85 A RESOLUTI MOL.CELL V. 1 719 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA C:201;
Valid;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
GLC GAL SIA D:1;
E:1;
Invalid;
Invalid;
none;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BVE 2.2 Å NON-ENZYME: IMMUNE STRUCTURE OF THE N-TERMINAL OF SIALOADHESIN IN COMPLEX WITH PROP5AC MUS MUSCULUS IMMUNE SYSTEM IMMUNOGLOBULIN LECTIN SUPERFAMILY CARBOHYDBINDING SIGLEC INHIBITOR DESIGN CELL ADHESION
Ref.: CRYSTALLOGRAPHIC AND IN SILICO ANALYSIS OF THE SIALOSIDE-BINDING CHARACTERISTICS OF THE SIGLEC SIALOADHESIN. J.MOL.BIOL. V. 365 1469 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
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)
Pocket No.: 1; Query (leader) PDB : 2BVE; Ligand: PH5; 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: 2bve.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2BVE; Ligand: PH5; 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: 2bve.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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