Receptor
PDB id Resolution Class Description Source Keywords
7A5X 1.94 Å EC: 3.2.1.18 TWO COPIES OF THE CATALYTIC DOMAIN OF NANA SIALIDASE FROM STREPTOCOCCUS PNEUMONIAE JUXTAPOSED IN THE P212121 SPACE GRC OMPLEX WITH DANA DERIVATIZED WITH A PEG LINKER ON THE GLYCGR OUP. STREPTOCOCCUS PNEUMONIAE SIALIDASE CATALYTIC DOMAIN CA170 STRUCTURAL PROTEIN
Ref.: POLYVALENT TRANSITION-STATE ANALOGUES OF SIALYL SUB STRONGLY INHIBIT BACTERIAL SIALIDASES. CHEMISTRY 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:804;
B:806;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
CL B:804;
A:803;
B:805;
B:803;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
SO4 B:802;
A:802;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
R7H A:801;
B:801;
 Valid;
Valid;
 none;
none;
 submit data
462.518 C18 H30 N4 O8 S CCOCC...
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: R7H; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 R7H 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: R7H; 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 : 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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