Receptor
PDB id Resolution Class Description Source Keywords
3UYW 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURES OF GLOBULAR HEAD OF 2009 PANDEMIC H1N1 HEMAGGLUTININ INFLUENZA A VIRUS INFLUENZA VIRUS SUBUNIT VACCINE HEMAGGLUTININ (HA) VIRAL
Ref.: STRUCTURAL VACCINOLOGY: STRUCTURE-BASED DESIGN OF I A VIRUS HEMAGGLUTININ SUBTYPE-SPECIFIC SUBUNIT VACC PROTEIN CELL V. 2 997 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TAU A:1;
C:1;
Valid;
Valid;
none;
none;
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125.147 C2 H7 N O3 S C(CS(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UYW 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURES OF GLOBULAR HEAD OF 2009 PANDEMIC H1N1 HEMAGGLUTININ INFLUENZA A VIRUS INFLUENZA VIRUS SUBUNIT VACCINE HEMAGGLUTININ (HA) VIRAL
Ref.: STRUCTURAL VACCINOLOGY: STRUCTURE-BASED DESIGN OF I A VIRUS HEMAGGLUTININ SUBTYPE-SPECIFIC SUBUNIT VACC PROTEIN CELL V. 2 997 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3UYW - TAU C2 H7 N O3 S C(CS(=O)(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3UYW - TAU C2 H7 N O3 S C(CS(=O)(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3UYW - TAU C2 H7 N O3 S C(CS(=O)(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TAU; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TAU 1 1
2 A20 0.631579 0.883721
3 9SB 0.473684 0.697674
4 COM 0.473684 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UYW; Ligand: TAU; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 3uyw.bio3) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5XDT MB3 0.01698 0.42841 None
2 5LYH 7B8 0.03388 0.41127 3.10881
3 5BVE 4VG 0.008074 0.47383 3.73832
4 5JFL NAD 0.01067 0.43474 4.20561
5 3OFM 4B0 0.0103 0.41508 4.6729
6 4DHY GLC 0.03993 0.40193 4.6729
7 4R74 F6P 0.008903 0.4311 5.60748
8 4JCA CIT 0.000737 0.44511 5.98802
9 5FAL COA 0.04957 0.41539 7.00935
10 5FAL SKT 0.04957 0.41539 7.00935
11 2ODE ALF GDP 0.03952 0.40395 7.0922
12 4N70 2HX 0.01583 0.4371 7.94393
13 4N1T 2GD 0.01852 0.42764 8.1761
14 2VSU ACO 0.0133 0.40859 8.41121
15 4BJ8 BTN 0.0001426 0.52424 11.1111
16 5HQ0 LZ9 0.01368 0.41788 12.6168
17 3DLG GWE 0.03787 0.43199 17.757
Pocket No.: 2; Query (leader) PDB : 3UYW; Ligand: TAU; Similar sites found: 16
This union binding pocket(no: 2) in the query (biounit: 3uyw.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5BV3 M7G 0.04334 0.40321 1.86916
2 5JQ1 ZPF 0.01545 0.40143 2.75862
3 5W4W 9WG 0.03741 0.41009 3.73832
4 5DWQ SFG 0.0336 0.40428 3.73832
5 5TCI 79V 0.01937 0.40151 3.73832
6 5N87 N66 0.04747 0.41124 4.20561
7 4MV1 ADP 0.03954 0.40937 4.6729
8 5CFT APC 0.03433 0.40001 4.86486
9 5CFT 51G 0.03879 0.40001 4.86486
10 5FG3 GDP 0.007601 0.4221 6.07477
11 3GGO ENO 0.0495 0.41065 6.07477
12 4AUA 4AU 0.0303 0.40465 7.47664
13 5CX6 CDP 0.01094 0.40315 7.94393
14 5GVL PLG 0.04821 0.40403 12.1495
15 5GVL GI8 0.04821 0.40403 12.1495
16 5F7N NAG GAL FUC FUC A2G 0.02996 0.41105 13.5514
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