Receptor
PDB id Resolution Class Description Source Keywords
1W0O 1.9 Å EC: 3.2.1.18 VIBRIO CHOLERAE SIALIDASE VIBRIO CHOLERAE VIBRIO CHOLERAE SIALIDASE GLYCOSIDASE HYDROLASE
Ref.: SIALIC ACID RECOGNITION BY VIBRIO CHOLERAE NEURAMINIDASE J.BIOL.CHEM. V. 279 40819 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1779;
A:1780;
A:1781;
A:1782;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
DAN A:1778;
Valid;
none;
Kd ~ 37 uM
291.255 C11 H17 N O8 CC(=O...
SIA A:1783;
Valid;
none;
Kd ~ 30 uM
309.27 C11 H19 N O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W0O 1.9 Å EC: 3.2.1.18 VIBRIO CHOLERAE SIALIDASE VIBRIO CHOLERAE VIBRIO CHOLERAE SIALIDASE GLYCOSIDASE HYDROLASE
Ref.: SIALIC ACID RECOGNITION BY VIBRIO CHOLERAE NEURAMINIDASE J.BIOL.CHEM. V. 279 40819 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 1W0P Kd ~ 30 uM SIA C11 H19 N O9 CC(=O)N[C@....
2 1W0O Kd ~ 37 uM DAN C11 H17 N O8 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1W0P Kd ~ 30 uM SIA C11 H19 N O9 CC(=O)N[C@....
2 1W0O Kd ~ 37 uM DAN C11 H17 N O8 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1W0P Kd ~ 30 uM SIA C11 H19 N O9 CC(=O)N[C@....
2 1W0O Kd ~ 37 uM DAN C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAN; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 DAN 1 1
2 9AM 0.767857 0.913043
3 4AM 0.661017 0.913043
4 ZMR 0.590909 0.792453
5 KFN 0.542373 0.704545
6 49A 0.507692 0.87234
7 0HX 0.454545 0.75
8 RP6 0.452055 0.934783
9 LNV 0.434211 0.701754
10 FSI 0.408451 0.82
11 SIA 0.4 0.911111
12 SLB 0.4 0.911111
Ligand no: 2; Ligand: SIA; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 MNA 0.629032 0.895833
7 79J 0.615385 0.934783
8 SIA CMO 0.59375 0.877551
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SLB 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 SLB SIA SIA 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 0.469136 0.843137
25 SIA GAL 0.463415 0.86
26 SID 0.459459 0.82
27 SIA SIA SIA 0.453488 0.826923
28 MUS 0.449438 0.796296
29 NXD 0.447368 0.792453
30 SIA 2FG 0.447059 0.796296
31 SIA WIA 0.447059 0.767857
32 SLT 0.44086 0.877551
33 KDO 0.435484 0.704545
34 SIA NAG 0.430233 0.781818
35 4U0 0.427083 0.86
36 4U2 0.425532 0.843137
37 BND 0.416667 0.807692
38 SKD 0.414286 0.875
39 SIA SIA GAL 0.410526 0.811321
40 4U1 0.408163 0.826923
41 GLA GLC SIA 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 SIA BGC GAL 0.402062 0.86
44 BGC GAL SIA 0.402062 0.86
45 SIA GAL GLC 0.402062 0.86
46 BGC SIA GAL 0.402062 0.86
47 SIA GAL BGC 0.402062 0.86
48 4AM 0.4 0.833333
49 DAN 0.4 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W0O; Ligand: DAN; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 1w0o.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q8C AKG 0.003852 0.43859 1.98864
2 3OPT AKG 0.004789 0.43132 2.14477
3 5BRP PNG 0.006956 0.42793 2.46479
4 4B7J G39 0.00003472 0.51219 2.55864
5 4QN7 G39 0.00004806 0.49556 2.82051
6 4QN6 LNV 0.00004373 0.48734 3.83632
7 4HZX G39 0.00004722 0.51462 4.12371
8 2EPN NGT 0.006108 0.4228 5.74163
9 5B2D SLT 0.00164 0.43552 5.93047
10 2OS2 OGA 0.007571 0.4216 7.34908
11 2YBP 2HG 0.01665 0.40376 7.34908
12 4GZP G39 0.00003606 0.48069 8.6514
13 3TIC ZMR 0.00003143 0.49302 10.2345
Pocket No.: 2; Query (leader) PDB : 1W0O; Ligand: SIA; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 1w0o.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RE8 BD2 0.0442 0.41242 1.42857
2 2XG9 NOJ GLC 0.02895 0.42057 2.24299
3 1FQ5 0GM 0.03693 0.40372 2.43161
4 4I8P NAD 0.03516 0.409 2.5
5 2D1S SLU 0.02541 0.41752 2.55474
6 4R84 CSF 0.02152 0.41017 2.7833
7 1AJS PLA 0.01687 0.41408 3.39806
8 3IUY AMP 0.01517 0.40612 3.94737
9 4OR7 NAP 0.04781 0.40051 4.24242
10 1H8P PC 0.003698 0.42401 4.58716
11 4PIV NDP 0.0263 0.4136 5.30303
12 1RVX SIA GAL NAG 0.00725 0.4244 5.625
13 2Y4N DLL 0.009351 0.4388 5.72082
14 1UP7 NAD 0.01557 0.42405 5.7554
15 1SB8 UD2 0.04608 0.41608 6.53409
16 1SB8 NAD 0.04133 0.41608 6.53409
17 1Q6D GLC GLC 0.02309 0.42747 6.86869
18 1O9J NAD 0.03578 0.40514 7.18563
19 1CZA G6P 0.008536 0.41492 7.8105
20 4USI ATP 0.007718 0.43318 8.44156
21 3O9L LPN 0.02953 0.42324 10.8434
22 3S43 478 0.03388 0.40625 12.1212
23 1BB6 UMG 0.0268 0.40256 13.9535
24 4H2V AMP 0.02115 0.40729 15.4545
25 3FGZ BEF 0.01489 0.40421 25.7812
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