Receptor
PDB id Resolution Class Description Source Keywords
5KIQ 1.64 Å NON-ENZYME: BINDING SRPA WITH SIALYL LEWISX STREPTOCOCCUS SANGUINIS (STRAIN SK36) ADHESIN CARBOHYDRATE BINDING IG FOLD SUGAR BINDING PROTEIN
Ref.: STRUCTURES OF THE STREPTOCOCCUS SANGUINIS SRPA BIND REGION WITH HUMAN SIALOGLYCANS SUGGEST FEATURES OF PHYSIOLOGICAL LIGAND. BIOCHEMISTRY 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:506;
A:510;
B:505;
A:508;
B:507;
A:509;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
CA A:506;
A:507;
B:503;
A:505;
B:502;
B:501;
B:504;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
NAG FUC GAL SIA C:1;
 Valid;
 none;
 submit data
819.74 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KIQ 1.64 Å NON-ENZYME: BINDING SRPA WITH SIALYL LEWISX STREPTOCOCCUS SANGUINIS (STRAIN SK36) ADHESIN CARBOHYDRATE BINDING IG FOLD SUGAR BINDING PROTEIN
Ref.: STRUCTURES OF THE STREPTOCOCCUS SANGUINIS SRPA BIND REGION WITH HUMAN SIALOGLYCANS SUGGEST FEATURES OF PHYSIOLOGICAL LIGAND. BIOCHEMISTRY 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5IJ2 - NAG GAL SIA n/a n/a
2 5IJ3 - A2G GAL SIA n/a n/a
3 5IJ1 - BGC GAL SIA n/a n/a
4 5KIQ - NAG FUC GAL SIA n/a n/a
5 5EQ3 - MBG NGC n/a n/a
6 5IIY - GAL SIA n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5IJ2 - NAG GAL SIA n/a n/a
2 5IJ3 - A2G GAL SIA n/a n/a
3 5IJ1 - BGC GAL SIA n/a n/a
4 5KIQ - NAG FUC GAL SIA n/a n/a
5 5EQ3 - MBG NGC n/a n/a
6 5IIY - GAL 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 322 families.
1 5IJ2 - NAG GAL SIA n/a n/a
2 5IJ3 - A2G GAL SIA n/a n/a
3 5IJ1 - BGC GAL SIA n/a n/a
4 5KIQ - NAG FUC GAL SIA n/a n/a
5 5EQ3 - MBG NGC n/a n/a
6 5IIY - GAL SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG FUC GAL SIA; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG FUC GAL SIA 1 1
2 NGS FUC GLA SIA 0.840708 0.787879
3 MAG FUC GAL SIA 0.833333 0.962264
4 GAL NAG FUC GAL SIA 0.80531 1
5 A2G GAL SIA 0.745283 1
6 NAG GAL SIA 0.722222 1
7 NAG GAL SIA SIA 0.695652 0.981132
8 GAL SIA NGA GAL SIA 0.686957 1
9 NGA GAL SIA 0.675439 0.980769
10 NAG GAL NGC 0.663793 0.962264
11 GAL NGA GAL SIA 0.65812 1
12 GAL SIA NGA GAL SIA SIA 0.642857 0.981132
13 BGC GAL SIA SIA 0.639344 0.981132
14 NGS GAL SIA 0.633333 0.787879
15 NDG GAL SIA SIA 0.625 0.945455
16 BGC GAL SIA NGA GAL SIA 0.624 1
17 BGC GAL GLA NGA GAL SIA 0.619048 1
18 SIA GAL NGA GAL 0.616667 1
19 BGC GAL SIA NGA GAL FUC 0.616541 1
20 NAG 2FG SIA 0.615385 0.928571
21 GAL NGA GAL SIA SIA 0.612403 0.981132
22 GLC GAL NGC 0.59322 0.924528
23 2FG SIA 0.587156 0.892857
24 BGC GAL SIA NGA GAL 0.581395 1
25 GAL SIA NGA GAL 0.577236 0.981132
26 NAG GAL PKM 0.57377 0.981132
27 GAL SIA SIA 0.57265 0.981132
28 GAL SIA NGA 0.571429 1
29 MAG SGA FUC 0.563636 0.742424
30 NGA POL GAL NGC AZI 0.557252 0.784615
31 MBG NGC 0.548673 0.907407
32 BGC GAL SIA NAG 0.542636 1
33 GAL 5N6 0.53913 0.962264
34 NAG FUC GAL 0.538462 0.884615
35 BGC CEQ GAL SLB NGA GAL SIA SIA 0.533784 0.83871
36 Z3Q GAL 5N6 0.530303 0.83871
37 NAG GAL NAG GAL SIA 0.529851 0.981132
38 BGC 16C GAL SIA 0.527397 0.83871
39 BGC GAL SIA 0.520325 0.943396
40 BGC 18C GAL SIA 0.52027 0.83871
41 BGC GAL SIA NGA SIA 0.510638 0.981132
42 BGC GAL NAG GAL SIA 0.50365 0.981132
43 GAL NAG GAL SIA 0.492308 0.981132
44 NAG GAL FUC FUC 0.490909 0.903846
45 NDG FUC GAL FUC 0.490909 0.903846
46 NAG GAL 5N6 0.477273 0.962963
47 GAL SIA 0.464912 0.924528
48 NAG GAL FUC FUC A2G 0.46281 0.942308
49 NAG FUC GAL FUC A2G 0.46281 0.942308
50 CEQ BGC NGA GAL SIA SIA 0.458065 0.8
51 BGC 18C GAL SIA NGA GAL 0.449102 0.83871
52 SIA CMO 0.447619 0.87037
53 MAG FUC SGA 0.445378 0.731343
54 GAL NAG FUC GAL 0.432203 0.884615
55 GLA NAG FUC GAL 0.429752 0.903846
56 NAG FUC 0.424528 0.865385
57 C4W NAG FUC BMA MAN NAG GAL SIA 0.42236 0.852459
58 SIA SIA 0.420168 0.962264
59 BGC FUC GAL NAG 0.418033 0.884615
60 SLB SIA SIA 0.416667 0.962264
61 SLB SIA SIA SIA SIA 0.416667 0.962264
62 SLB SIA SIA SIA 0.416667 0.962264
63 SIA SIA SIA SIA SIA SIA SIA 0.416667 0.962264
64 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.415205 0.852459
65 SIA SIA SIA 0.41129 0.962264
66 BGC FUC GAL NAG GAL 0.409449 0.884615
67 NAG SIA 0.406504 0.910714
68 BGC GAL NAG GAL FUC FUC 0.4 0.903846
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG FUC GAL SIA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NDG FUC GAL SIA 0.9756
2 MAG GAL SIA FUC 0.8611
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KIQ; Ligand: NAG FUC GAL 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: 5kiq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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