Receptor
PDB id Resolution Class Description Source Keywords
2ya7 1.89 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE NANA (TIGR4) I WITH ZANAMIVIR STREPTOCOCCUS PNEUMONIAE HYDROLASE SIALIDASE
Ref.: STRUCTURAL BASIS FOR STREPTOCOCCUS PNEUMONIAE NANA INHIBITION BY INFLUENZA ANTIVIRALS ZANAMIVIR AND OS CARBOXYLATE. J.MOL.BIOL. V. 409 496 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1777;
B:1777;
C:1777;
D:1777;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
ZMR A:1776;
B:1776;
C:1776;
D:1776;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 0.72 mM
332.31 C12 H20 N4 O7 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YA8 1.75 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE NANA (TIGR4) I WITH OSELTAMIVIR CARBOXYLATE STREPTOCOCCUS PNEUMONIAE HYDROLASE SIALIDASE
Ref.: STRUCTURAL BASIS FOR STREPTOCOCCUS PNEUMONIAE NANA INHIBITION BY INFLUENZA ANTIVIRALS ZANAMIVIR AND OS CARBOXYLATE. J.MOL.BIOL. V. 409 496 2011
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2YA8 Ki = 1.77 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
2 2YA7 Ki = 0.72 mM ZMR C12 H20 N4 O7 [H]/N=C(N)....
3 2YA5 - SIA C11 H19 N O9 CC(=O)N[C@....
4 2YA6 Ki = 2 uM DAN C11 H17 N O8 CC(=O)N[C@....
5 7A5X - R7H C18 H30 N4 O8 S CCOCCn1cc(....
6 2VVZ - DAN C11 H17 N O8 CC(=O)N[C@....
7 3H73 - DAN C11 H17 N O8 CC(=O)N[C@....
8 3H72 - SIA C11 H19 N O9 CC(=O)N[C@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2YA8 Ki = 1.77 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
2 2YA7 Ki = 0.72 mM ZMR C12 H20 N4 O7 [H]/N=C(N)....
3 2YA5 - SIA C11 H19 N O9 CC(=O)N[C@....
4 2YA6 Ki = 2 uM DAN C11 H17 N O8 CC(=O)N[C@....
5 7A5X - R7H C18 H30 N4 O8 S CCOCCn1cc(....
6 2VVZ - DAN C11 H17 N O8 CC(=O)N[C@....
7 3H73 - DAN C11 H17 N O8 CC(=O)N[C@....
8 3H72 - SIA C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2BF6 - SIA C11 H19 N O9 CC(=O)N[C@....
2 2YA8 Ki = 1.77 uM G39 C14 H24 N2 O4 CCC(CC)O[C....
3 2YA7 Ki = 0.72 mM ZMR C12 H20 N4 O7 [H]/N=C(N)....
4 2YA5 - SIA C11 H19 N O9 CC(=O)N[C@....
5 2YA6 Ki = 2 uM DAN C11 H17 N O8 CC(=O)N[C@....
6 7A5X - R7H C18 H30 N4 O8 S CCOCCn1cc(....
7 2VVZ - DAN C11 H17 N O8 CC(=O)N[C@....
8 3H73 - DAN C11 H17 N O8 CC(=O)N[C@....
9 3H72 - SIA C11 H19 N O9 CC(=O)N[C@....
10 4FP2 - IJ6 C9 H19 N O3 S C1CCC(CC1)....
11 2VW1 Ki = 0.3 mM DAN C11 H17 N O8 CC(=O)N[C@....
12 6QZH Kd = 3 nM JLW C22 H29 N5 O5 S Cc1ccc(c(c....
13 4X49 ic50 = 0.0296 mM G39 C14 H24 N2 O4 CCC(CC)O[C....
14 1SLI - DAN C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZMR; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ZMR 1 1
2 LNV 0.681159 0.892857
3 4AM 0.615385 0.865385
4 DAN 0.615385 0.792453
5 6PY 0.585366 0.793651
6 9AM 0.492958 0.796296
7 GC9 0.486111 0.777778
8 49A 0.478873 0.830189
9 LVO 0.478261 0.765625
10 G20 0.461538 0.692308
11 GYG 0.4 0.671233
Similar Ligands (3D)
Ligand no: 1; Ligand: ZMR; Similar ligands found: 10
No: Ligand Similarity coefficient
1 79J 0.8970
2 6KL 0.8942
3 SIA 0.8860
4 E3M 0.8800
5 DF4 0.8780
6 EQP 0.8760
7 SLB 0.8720
8 6Y6 0.8672
9 A3J 0.8575
10 AXP 0.8570
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YA8; Ligand: G39; 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: 2ya8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YA8; Ligand: G39; 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: 2ya8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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