Receptor
PDB id Resolution Class Description Source Keywords
5BO9 2.3 Å EC: 2.4.99.- STRUCTURE OF HUMAN SIALYLTRANSFERASE ST8SIAIII IN COMPLEX WI 3FNEU5AC AND SIA-6S-LACNAC HOMO SAPIENS SIALYLTRANSFERASE TERNARY COMPLEX DONOR ACCEPTOR TRANSFE
Ref.: STRUCTURE OF HUMAN ST8SIAIII SIALYLTRANSFERASE PROV INSIGHT INTO CELL-SURFACE POLYSIALYLATION. NAT.STRUCT.MOL.BIOL. V. 22 627 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG E:1;
C:1;
H:1;
G:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG B:406;
B:405;
A:401;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
CSF B:410;
A:412;
 Valid;
Valid;
 none;
none;
 submit data
632.442 C20 H30 F N4 O16 P CC(=O...
NAG NAG FUC D:1;
 Invalid;
 none;
 submit data
n/a n/a
NGS GAL SIA F:1;
I:1;
 Valid;
Valid;
 none;
none;
 Kd = 250 uM
752.653 n/a S(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BO9 2.3 Å EC: 2.4.99.- STRUCTURE OF HUMAN SIALYLTRANSFERASE ST8SIAIII IN COMPLEX WI 3FNEU5AC AND SIA-6S-LACNAC HOMO SAPIENS SIALYLTRANSFERASE TERNARY COMPLEX DONOR ACCEPTOR TRANSFE
Ref.: STRUCTURE OF HUMAN ST8SIAIII SIALYLTRANSFERASE PROV INSIGHT INTO CELL-SURFACE POLYSIALYLATION. NAT.STRUCT.MOL.BIOL. V. 22 627 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5BO6 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 5BO7 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
3 5BO9 Kd = 250 uM NGS GAL SIA n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5BO6 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 5BO7 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
3 5BO9 Kd = 250 uM NGS GAL SIA n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5BO6 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
2 5BO7 - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
3 5BO9 Kd = 250 uM NGS GAL SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CSF; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 CSF 1 1
2 NCC 0.691667 0.948052
3 FN5 0.639344 1
4 C5P SIA 0.576923 0.923077
5 C2G 0.513043 0.909091
6 CDP 0.504587 0.871795
7 CTP 0.491071 0.871795
8 HF4 0.491071 0.871795
9 CDM 0.479339 0.876543
10 C 0.476636 0.858974
11 CAR 0.476636 0.858974
12 C5P 0.476636 0.858974
13 7XL 0.474138 0.897436
14 0RC 0.461538 0.875
15 C5G 0.451613 0.922078
16 PMT 0.448529 0.835294
17 CXY 0.448 0.922078
18 CDC 0.447154 0.772727
19 2TM 0.444444 0.8625
20 CDP RB0 0.444444 0.873418
21 CDP MG 0.438596 0.846154
22 A7R 0.425373 0.8625
23 1AA 0.421053 0.864198
24 FZQ 0.418033 0.766667
25 GPC 0.410959 0.848837
Ligand no: 2; Ligand: NGS GAL SIA; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 NGS GAL SIA 1 1
2 NAG GAL SIA 0.821782 0.787879
3 NAG GAL NGC 0.752294 0.761194
4 NGS FUC GLA SIA 0.745763 1
5 A2G GAL SIA 0.71028 0.787879
6 NAG GAL SIA SIA 0.678261 0.776119
7 NGA GAL SIA 0.657895 0.772727
8 GAL NGA GAL SIA 0.655172 0.787879
9 NAG GAL PKM 0.652174 0.776119
10 BGC GAL SIA SIA 0.65 0.776119
11 NDG GAL SIA SIA 0.649573 0.753623
12 BGC GAL GLA NGA GAL SIA 0.642276 0.787879
13 GAL SIA NGA GAL SIA 0.641026 0.787879
14 BGC GAL SIA NGA GAL SIA 0.634146 0.787879
15 NAG FUC GAL SIA 0.633333 0.787879
16 GLC GAL NGC 0.617391 0.731343
17 GAL NAG FUC GAL SIA 0.616 0.787879
18 NAG GAL NAG GAL SIA 0.598425 0.776119
19 GAL NGA GAL SIA SIA 0.596899 0.776119
20 MAG FUC GAL SIA 0.593496 0.761194
21 GAL SIA NGA GAL SIA SIA 0.589147 0.776119
22 2FG SIA 0.583333 0.714286
23 BGC GAL SIA NGA GAL 0.578125 0.787879
24 NAG 2FG SIA 0.571429 0.742857
25 GAL SIA SIA 0.568965 0.776119
26 NGA POL GAL NGC AZI 0.565891 0.666667
27 BGC GAL SIA NAG 0.563492 0.787879
28 GAL SIA NGA GAL 0.560976 0.776119
29 SIA GAL NGA GAL 0.560976 0.787879
30 MBG NGC 0.558559 0.720588
31 GAL 5N6 0.548673 0.761194
32 GAL SIA NGA 0.541667 0.787879
33 BGC GAL NAG GAL SIA 0.533835 0.776119
34 BGC GAL SIA NGA GAL FUC 0.532374 0.787879
35 NAG GAL 5N6 0.531746 0.764706
36 BGC GAL SIA 0.528926 0.746269
37 Z3Q GAL 5N6 0.526718 0.706667
38 BGC 16C GAL SIA 0.524138 0.684211
39 GAL NAG GAL SIA 0.52381 0.776119
40 BGC CEQ GAL SLB NGA GAL SIA SIA 0.52027 0.706667
41 BGC GAL SIA NGA SIA 0.517986 0.776119
42 BGC 18C GAL SIA 0.517007 0.684211
43 GAL SIA 0.473214 0.731343
44 SIA CMO 0.456311 0.691176
45 CEQ BGC NGA GAL SIA SIA 0.454545 0.679487
46 NAG G6S 0.445455 0.939394
47 BGC 18C GAL SIA NGA GAL 0.437126 0.684211
48 NAG SIA 0.425 0.728571
49 SIA SIA 0.415254 0.761194
50 SLB SIA SIA 0.411765 0.761194
51 SIA SIA SIA SIA SIA SIA SIA 0.411765 0.761194
52 SLB SIA SIA SIA 0.411765 0.761194
53 SLB SIA SIA SIA SIA 0.411765 0.761194
54 C4W NAG FUC BMA MAN NAG GAL SIA 0.409938 0.716216
55 SIA SIA SIA 0.406504 0.761194
56 MNA 0.40566 0.676471
57 NAG GAL GAL 0.405405 0.681818
58 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.403509 0.716216
Similar Ligands (3D)
Ligand no: 1; Ligand: CSF; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: NGS GAL SIA; 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 : 5BO9; Ligand: NGS 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: 5bo9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5BO9; Ligand: CSF; 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: 5bo9.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5BO9; Ligand: CSF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5bo9.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5BO9; Ligand: NGS 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: 4) in the query (biounit: 5bo9.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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