Receptor
PDB id Resolution Class Description Source Keywords
2YA6 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE NANA (TIGR4) I WITH DANA 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:1779;
B:1778;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
DAN A:1777;
B:1777;
Valid;
Valid;
none;
none;
Ki = 2 uM
291.255 C11 H17 N O8 CC(=O...
FMT A:1778;
A:1780;
A:1781;
B:1779;
B:1780;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
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: DAN; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DAN 1 1
2 9AM 0.767857 0.913043
3 GC9 0.754386 0.933333
4 4AM 0.661017 0.913043
5 ZMR 0.615385 0.792453
6 KFN 0.542373 0.704545
7 49A 0.507692 0.87234
8 0HX 0.454545 0.75
9 RP6 0.452055 0.934783
10 LNV 0.434211 0.701754
11 FSI 0.408451 0.82
12 SLB 0.4 0.911111
13 SIA 0.4 0.911111
Similar Ligands (3D)
Ligand no: 1; Ligand: DAN; Similar ligands found: 52
No: Ligand Similarity coefficient
1 DF4 0.9792
2 EQP 0.9783
3 E3M 0.9765
4 G28 0.9670
5 AXP 0.9657
6 NGE 0.9527
7 SFJ 0.9483
8 NGC 0.9350
9 2H8 0.9236
10 MNA 0.9230
11 9GW 0.9201
12 G39 0.9193
13 ST4 0.9184
14 42D 0.9176
15 ST5 0.9150
16 9GT 0.9105
17 SIA CMO 0.9051
18 18D 0.9030
19 MN0 0.9010
20 GOH 0.9001
21 9GQ 0.8971
22 9GN 0.8954
23 ST6 0.8953
24 SKD 0.8936
25 R2D 0.8931
26 9GZ 0.8929
27 5M8 0.8848
28 NIM 0.8848
29 NG1 0.8783
30 KDM 0.8755
31 KB8 0.8750
32 GYG 0.8720
33 FID 0.8714
34 FIR 0.8704
35 A0O 0.8700
36 CNP 0.8698
37 KDN 0.8670
38 3YW 0.8654
39 JT2 0.8647
40 3E2 0.8643
41 JUO 0.8627
42 ST1 0.8622
43 FIS 0.8610
44 G20 0.8608
45 U2P 0.8604
46 0L9 0.8587
47 53Q 0.8567
48 3N4 0.8564
49 GNT 0.8564
50 ET 0.8550
51 KLB 0.8543
52 SNG 0.8532
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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