Receptor
PDB id Resolution Class Description Source Keywords
4POT 2.1 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN POLYOMAVIRUS 9 VP1 PENTAMER IN COMPLEX WI GLYCOLYLNEURAMINIC ACID CONTAINING 3'-SIALYLLACTOSAMINE HUMAN POLYOMAVIRUS 9 JELLY ROLL FOLD CAPSID FORMATION RECEPTOR INTERACTION CARBOHYDRATE SIALYLOLIGOSACCHARIDE VIRAL COAT PROTEIN VIPROTEIN
Ref.: CRYSTALLOGRAPHIC AND GLYCAN MICROARRAY ANALYSIS OF POLYOMAVIRUS 9 VP1 IDENTIFIES N-GLYCOLYL NEURAMINIC A RECEPTOR CANDIDATE. J.VIROL. V. 88 6100 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG GAL NGC P:1;
N:1;
K:1;
Q:1;
R:1;
M:1;
O:1;
T:1;
S:1;
L:1;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
689.597 n/a O=C(N...
EDO D:402;
A:402;
G:403;
F:404;
A:403;
J:402;
D:405;
G:406;
B:403;
E:403;
H:402;
E:402;
C:405;
G:404;
B:402;
G:405;
I:403;
I:402;
J:403;
F:402;
G:402;
C:403;
H:403;
J:404;
D:403;
D:404;
C:402;
F:403;
C:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CA E:401;
D:401;
C:401;
F:401;
G:401;
A:401;
J:401;
I:401;
B:401;
H:401;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
IPA I:404;
G:407;
D:406;
H:404;
J:405;
C:406;
F:405;
B:404;
E:404;
A:404;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4POS 2 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN POLYOMAVIRUS 9 VP1 PENTAMER IN COMPLEX WI SIALYLLACTOSAMINE HUMAN POLYOMAVIRUS 9 JELLY ROLL FOLD CAPSID FORMATION RECEPTOR INTERACTION CARBOHYDRATE SIALYLOLIGOSACCHARIDE VIRAL COAT PROTEIN VIPROTEIN
Ref.: CRYSTALLOGRAPHIC AND GLYCAN MICROARRAY ANALYSIS OF POLYOMAVIRUS 9 VP1 IDENTIFIES N-GLYCOLYL NEURAMINIC A RECEPTOR CANDIDATE. J.VIROL. V. 88 6100 2014
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4POR - BGC GAL SIA n/a n/a
2 4POS - NAG GAL SIA n/a n/a
3 4POT - NAG GAL NGC n/a n/a
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 5CPZ - GAL NGA GAL SIA SIA n/a n/a
2 5CPW - GAL SIA NGA GAL SIA SIA n/a n/a
3 5CQ0 - GAL NGA GAL SIA n/a n/a
4 5CPY - GAL NGA GAL SIA n/a n/a
5 1VPS - NAG GAL SIA SIA n/a n/a
6 5CPX - NAG GAL SIA n/a n/a
7 4U60 - BGC GAL SIA NGA GAL n/a n/a
8 6HKV - GXB C92 H139 N19 O39 CC(=O)NCCN....
9 4U62 - SIA C11 H19 N O9 CC(=O)N[C@....
10 4U61 - GAL SIA n/a n/a
11 6HKU - GLC GAL SIA n/a n/a
12 4POR - BGC GAL SIA n/a n/a
13 4POS - NAG GAL SIA n/a n/a
14 4POT - NAG GAL NGC n/a n/a
15 4MJ0 - SIA SIA n/a n/a
16 3NXD - BGC GAL NAG GAL SIA n/a n/a
17 4X16 - SIA C11 H19 N O9 CC(=O)N[C@....
18 4X15 - BGC GAL SIA NGA n/a n/a
19 4X10 - GAL SIA NGA n/a n/a
20 4X0Z - BGC GAL SIA NGA GAL n/a n/a
21 4X17 - SIA SIA n/a n/a
22 4JCF - NAG GAL SIA n/a n/a
23 4X12 - SIA SIA n/a n/a
24 4X14 - BGC GAL SIA NGA GAL n/a n/a
25 4X11 - SIA C11 H19 N O9 CC(=O)N[C@....
26 4X13 - BGC GAL NAG GAL SIA n/a n/a
27 4MBY - GAL SIA n/a n/a
28 4MBZ - GAL SIA n/a n/a
29 4FMI - NAG GAL SIA n/a n/a
30 4FMJ - SIA C11 H19 N O9 CC(=O)N[C@....
31 4FMH - GAL SIA n/a n/a
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 5CPZ - GAL NGA GAL SIA SIA n/a n/a
2 5CPW - GAL SIA NGA GAL SIA SIA n/a n/a
3 5CQ0 - GAL NGA GAL SIA n/a n/a
4 5CPY - GAL NGA GAL SIA n/a n/a
5 1VPS - NAG GAL SIA SIA n/a n/a
6 5CPX - NAG GAL SIA n/a n/a
7 4U60 - BGC GAL SIA NGA GAL n/a n/a
8 6HKV - GXB C92 H139 N19 O39 CC(=O)NCCN....
9 4U62 - SIA C11 H19 N O9 CC(=O)N[C@....
10 4U61 - GAL SIA n/a n/a
11 6HKU - GLC GAL SIA n/a n/a
12 3BWR Kd ~ 3 mM BGC GAL SIA NGA GAL n/a n/a
13 4POR - BGC GAL SIA n/a n/a
14 4POS - NAG GAL SIA n/a n/a
15 4POT - NAG GAL NGC n/a n/a
16 6Y5Y - BGC GAL SIA n/a n/a
17 4MJ0 - SIA SIA n/a n/a
18 6Y64 - GAL SIA n/a n/a
19 3NXD - BGC GAL NAG GAL SIA n/a n/a
20 4X16 - SIA C11 H19 N O9 CC(=O)N[C@....
21 4X15 - BGC GAL SIA NGA n/a n/a
22 4X10 - GAL SIA NGA n/a n/a
23 4X0Z - BGC GAL SIA NGA GAL n/a n/a
24 4X17 - SIA SIA n/a n/a
25 4JCF - NAG GAL SIA n/a n/a
26 4X12 - SIA SIA n/a n/a
27 4X14 - BGC GAL SIA NGA GAL n/a n/a
28 4X11 - SIA C11 H19 N O9 CC(=O)N[C@....
29 4X13 - BGC GAL NAG GAL SIA n/a n/a
30 4MBY - GAL SIA n/a n/a
31 4MBZ - GAL SIA n/a n/a
32 4FMI - NAG GAL SIA n/a n/a
33 4FMJ - SIA C11 H19 N O9 CC(=O)N[C@....
34 4FMH - GAL SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG GAL NGC; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL NGC 1 1
2 NAG GAL SIA 0.905263 0.962264
3 GLC GAL NGC 0.794118 0.961538
4 NGS GAL SIA 0.752294 0.761194
5 NAG GAL PKM 0.731481 0.944444
6 A2G GAL SIA 0.714286 0.962264
7 MBG NGC 0.7 0.943396
8 GAL NGA GAL SIA 0.6875 0.962264
9 NGA POL GAL NGC AZI 0.686441 0.8125
10 BGC GAL SIA SIA 0.666667 0.944444
11 NAG FUC GAL SIA 0.663793 0.962264
12 NGA GAL SIA 0.660714 0.943396
13 GAL SIA NGA GAL SIA 0.657895 0.962264
14 NAG GAL SIA SIA 0.652174 0.944444
15 BGC GAL SIA NGA GAL SIA 0.65 0.962264
16 BGC GAL GLA NGA GAL SIA 0.644628 0.962264
17 NAG GAL NAG GAL SIA 0.639344 0.944444
18 NDG GAL SIA SIA 0.623932 0.945455
19 GAL NGA GAL SIA SIA 0.611111 0.944444
20 MAG FUC GAL SIA 0.608333 0.925926
21 GAL NAG FUC GAL SIA 0.604839 0.962264
22 BGC GAL SIA NAG 0.603306 0.962264
23 BGC GAL SIA NGA GAL 0.592 0.962264
24 GAL SIA NGA GAL SIA SIA 0.590551 0.944444
25 NGS FUC GLA SIA 0.585938 0.761194
26 2FG SIA 0.584906 0.892857
27 GAL SIA NGA 0.582609 0.962264
28 SIA GAL NGA GAL 0.575 0.962264
29 NAG 2FG SIA 0.57265 0.894737
30 BGC GAL NAG GAL SIA 0.55814 0.944444
31 NAG GAL 5N6 0.557377 0.927273
32 BGC 16C GAL SIA 0.557143 0.83871
33 GAL SIA SIA 0.556522 0.944444
34 GAL 5N6 0.54955 0.925926
35 GAL SIA NGA GAL 0.54918 0.944444
36 BGC GAL SIA NGA GAL FUC 0.544118 0.962264
37 BGC GAL SIA NGA SIA 0.540741 0.944444
38 BGC 18C GAL SIA 0.538462 0.83871
39 BGC GAL SIA 0.529412 0.943396
40 Z3Q GAL 5N6 0.527132 0.83871
41 BGC CEQ GAL SLB NGA GAL SIA SIA 0.510204 0.809524
42 GAL NAG GAL SIA 0.476562 0.944444
43 NAG GAL NAG 0.462963 0.886792
44 NAG GAL GAL 0.457143 0.865385
45 SIA CMO 0.455446 0.836364
46 CEQ BGC NGA GAL SIA SIA 0.453947 0.8
47 NAG GAL NAG GAL NAG GAL 0.45045 0.90566
48 NAG GAL NAG GAL 0.45045 0.886792
49 MN0 0.446602 0.851852
50 GAL SIA 0.446429 0.924528
51 BGC 18C GAL SIA NGA GAL 0.445122 0.83871
52 NAG GAL 0.44 0.865385
53 GDL NAG 0.413462 0.886792
54 NAG NAG BMA MAN NAG 0.413223 0.90566
55 MNA 0.403846 0.818182
56 SIA SIA 0.401709 0.925926
57 C4W NAG FUC BMA MAN NAG GAL SIA 0.4 0.822581
58 NAG SIA 0.4 0.910714
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL NGC; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLC GAL SIA 0.8628
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4POS; Ligand: NAG 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: 4pos.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4POS; Ligand: NAG 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: 2) in the query (biounit: 4pos.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4POS; Ligand: NAG 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: 3) in the query (biounit: 4pos.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4POS; Ligand: NAG 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: 4pos.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4POS; Ligand: NAG 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: 5) in the query (biounit: 4pos.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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