Receptor
PDB id Resolution Class Description Source Keywords
4YW5 2.3 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE NANC, COMPLEX OSELTAMIVIR CARBOXYLATE STREPTOCOCCUS PNEUMONIAE SIALIDASE NEURAMINIDASE OSELTAMIVIR CBM40 HYDROLASE
Ref.: STREPTOCOCCUS PNEUMONIAE NANC: STRUCTURAL INSIGHTS SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODU SIALIDASE INHIBITOR. J.BIOL.CHEM. V. 290 27736 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:803;
A:805;
B:802;
B:803;
B:805;
A:806;
A:804;
B:804;
A:802;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
G39 B:801;
A:801;
Valid;
Valid;
none;
none;
submit data
284.351 C14 H24 N2 O4 CCC(C...
EDO A:807;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YZ5 2.27 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE NANC, IN COMPL SIALYLLACTOSE STREPTOCOCCUS PNEUMONIAE SIALIDASE NEURAMINIDASE BETA-PROPELLER CBM40 HYDROLASE
Ref.: STREPTOCOCCUS PNEUMONIAE NANC: STRUCTURAL INSIGHTS SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODU SIALIDASE INHIBITOR. J.BIOL.CHEM. V. 290 27736 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4YZ2 - DAN C11 H17 N O8 CC(=O)N[C@....
2 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4YW2 Kd = 1.6 mM GAL SIA n/a n/a
4 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
5 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
6 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
7 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
8 4YZ5 Kd = 1.48 mM GLC GAL SIA n/a n/a
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 4YZ2 - DAN C11 H17 N O8 CC(=O)N[C@....
2 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4YW2 Kd = 1.6 mM GAL SIA n/a n/a
4 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
5 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
6 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
7 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
8 4YZ5 Kd = 1.48 mM GLC GAL SIA n/a n/a
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2VK6 - DAN C11 H17 N O8 CC(=O)N[C@....
2 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
3 4FPF ic50 = 38.9 uM JKK C9 H12 Cl N O3 S c1cc(cc(c1....
4 4FOQ - TAU C2 H7 N O3 S C(CS(=O)(=....
5 4FPC - MFY C9 H12 Cl N O3 S c1cc(ccc1C....
6 4FOY - D53 C9 H13 N O3 S c1ccc(cc1)....
7 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
8 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
9 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
10 4FPK ic50 = 57.4 uM IJ1 C10 H15 N O3 S Cc1cccc(c1....
11 4FQ4 - IJ4 C10 H14 F N O3 S Cc1cc(ccc1....
12 4FPY - 0V8 C9 H12 Br N O3 S c1cc(cc(c1....
13 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
14 4X47 ic50 = 1.41 mM DAN C11 H17 N O8 CC(=O)N[C@....
15 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
16 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
17 4YW2 Kd = 1.6 mM GAL SIA n/a n/a
18 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
19 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
20 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
21 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
22 4YZ5 Kd = 1.48 mM GLC GAL SIA n/a n/a
23 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
24 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
25 2SLI - SKD C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G39; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 G39 1 1
2 22N 1 1
3 EEW 0.560606 0.759259
4 2H8 0.5 0.911111
5 EF8 0.436782 0.602941
Similar Ligands (3D)
Ligand no: 1; Ligand: G39; Similar ligands found: 30
No: Ligand Similarity coefficient
1 0HX 0.9804
2 G28 0.9526
3 9AM 0.9412
4 DF4 0.9330
5 EQP 0.9274
6 49A 0.9272
7 DAN 0.9193
8 E3M 0.9185
9 GC9 0.9165
10 4AM 0.9151
11 SLB 0.9133
12 ST4 0.9005
13 SIA 0.8962
14 NG1 0.8936
15 9GW 0.8932
16 AXP 0.8927
17 AMU 0.8922
18 9GQ 0.8861
19 ST1 0.8840
20 9GT 0.8823
21 9GN 0.8808
22 SKD 0.8797
23 KB8 0.8776
24 ZY6 0.8767
25 5M8 0.8758
26 NGE 0.8739
27 9GZ 0.8735
28 ST5 0.8686
29 QVK 0.8673
30 FDI 0.8570
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YZ5; Ligand: DAN; 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: 4yz5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YZ5; Ligand: GLC GAL SIA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4yz5.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2V73 SIA 23.5602
Pocket No.: 3; Query (leader) PDB : 4YZ5; Ligand: DAN; 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: 4yz5.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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