Receptor
PDB id Resolution Class Description Source Keywords
2G5R 1.6 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF SIGLEC-7 IN COMPLEX WITH METHYL-9-(AMIN AMINO)-9-DEOXYNEU5AC (OXAMIDO-NEU5AC) HOMO SAPIENS SIGLEC SIALIC ACID SIALOSIDE CELL ADHESION
Ref.: THE STRUCTURE OF SIGLEC-7 IN COMPLEX WITH SIALOSIDE FOR RATIONAL STRUCTURE-BASED INHIBITOR DESIGN. BIOCHEM.J. V. 397 271 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:1;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NXD A:145;
 Valid;
 none;
 submit data
393.347 C14 H23 N3 O10 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HRL 1.85 Å NON-ENZYME: SIGNAL_HORMONE SIGLEC-7 IN COMPLEX WITH GT1B HOMO SAPIENS IG-LIKE DOMAIN SIGLEC GANGLIOSIDE SIGLEC-7 CELL ADHESION
Ref.: SIGLEC-7 UNDERGOES A MAJOR CONFORMATIONAL CHANGE WH COMPLEXED WITH THE {ALPHA}(2,8)-DISIALYLGANGLIOSIDE J.BIOL.CHEM. V. 281 32774 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - CEQ BGC NGA GAL SIA SIA n/a n/a
4 2DF3 - NAG GAL SIA SIA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - CEQ BGC NGA GAL SIA SIA n/a n/a
4 2DF3 - NAG GAL SIA SIA n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - CEQ BGC NGA GAL SIA SIA n/a n/a
4 2DF3 - NAG GAL SIA SIA n/a n/a
5 6D4A Kd = 118 uM FVP C42 H64 N6 O20 Cc1cc(cc(c....
6 6D49 Kd = 118 uM FVP C42 H64 N6 O20 Cc1cc(cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NXD; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 NXD 1 1
2 MNA 0.712121 0.886792
3 SID 0.666667 0.851852
4 BND 0.658228 0.907407
5 MN0 0.567568 0.851852
6 SIA CMO 0.540541 0.87037
7 6KL 0.5 0.872727
8 SLB 0.447368 0.792453
9 SIA 0.447368 0.792453
10 CNP 0.439024 0.736842
11 423 0.421569 0.620253
12 NAG SIA 0.421053 0.783333
13 SIO 0.418605 0.851852
14 GAL SIA 0.417582 0.789474
15 SIA SIA SIA 0.412371 0.793103
16 MUS 0.41 0.709677
17 SIA SIA 0.408602 0.793103
18 2FG SIA 0.40625 0.737705
19 SIA SIA SIA SIA SIA SIA SIA 0.404255 0.793103
20 SLB SIA SIA SIA 0.404255 0.793103
21 SLB SIA SIA 0.404255 0.793103
22 SLB SIA SIA SIA SIA 0.404255 0.793103
23 425 0.4 0.620253
Similar Ligands (3D)
Ligand no: 1; Ligand: NXD; 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 : 2HRL; Ligand: CEQ BGC NGA GAL SIA SIA; 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: 2hrl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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