Receptor
PDB id Resolution Class Description Source Keywords
4FPE 2.18 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 2-[(4-METHOXYBENZYL)AMMONIO]ETHANESULFONATE STREPTOCOCCUS PNEUMONIAE HYDROLASE INTRAMOLECULAR TRANS-SIALIDASE GLYCOSIDASE DRUGNEURAMINIDASE HYDROLASE-INHIBITOR COMPLEX
Ref.: SYNTHESIS AND STRUCTURAL CHARACTERISATION OF SELECT NON-CARBOHYDRATE-BASED INHIBITORS OF BACTERIAL SIAL CHEMBIOCHEM V. 13 2374 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0H9 A:701;
 Valid;
 none;
 submit data
245.295 C10 H15 N O4 S COc1c...
DMS A:702;
A:703;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VW1 2.39 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P STREPTOCOCCUS PNEUMONIAE HYDROLASE SIALIDASE NEURAMINIDASE VIRULENCE FACTOR DRUG
Ref.: CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPT PNEUMONIAE J.MOL.BIOL. V. 384 436 2008
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4FPE - 0H9 C10 H15 N O4 S COc1ccc(cc....
2 4FPH - 0V7 C9 H12 F N O3 S c1cc(cc(c1....
3 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
4 4FPF ic50 = 38.9 uM JKK C9 H12 Cl N O3 S c1cc(cc(c1....
5 4FOQ - TAU C2 H7 N O3 S C(CS(=O)(=....
6 4FPC - MFY C9 H12 Cl N O3 S c1cc(ccc1C....
7 4FOY - D53 C9 H13 N O3 S c1ccc(cc1)....
8 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
9 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
10 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
11 4FPK ic50 = 57.4 uM IJ1 C10 H15 N O3 S Cc1cccc(c1....
12 4FQ4 - IJ4 C10 H14 F N O3 S Cc1cc(ccc1....
13 4FPY - 0V8 C9 H12 Br N O3 S c1cc(cc(c1....
14 4FP2 - IJ6 C9 H19 N O3 S C1CCC(CC1)....
15 2VW1 Ki = 0.3 mM DAN C11 H17 N O8 CC(=O)N[C@....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4FPE - 0H9 C10 H15 N O4 S COc1ccc(cc....
2 4FPH - 0V7 C9 H12 F N O3 S c1cc(cc(c1....
3 2JKB - SKD C11 H17 N O8 CC(=O)N[C@....
4 4FPF ic50 = 38.9 uM JKK C9 H12 Cl N O3 S c1cc(cc(c1....
5 4FOQ - TAU C2 H7 N O3 S C(CS(=O)(=....
6 4FPC - MFY C9 H12 Cl N O3 S c1cc(ccc1C....
7 4FOY - D53 C9 H13 N O3 S c1ccc(cc1)....
8 4FPL - 7HV C9 H11 Cl2 N O3 S c1cc(c(cc1....
9 4FOW - A20 C3 H9 N O3 S C(CN)CS(=O....
10 4FPJ - D8I C10 H15 N O4 S COc1cccc(c....
11 4FPK ic50 = 57.4 uM IJ1 C10 H15 N O3 S Cc1cccc(c1....
12 4FQ4 - IJ4 C10 H14 F N O3 S Cc1cc(ccc1....
13 4FPY - 0V8 C9 H12 Br N O3 S c1cc(cc(c1....
14 4FP2 - IJ6 C9 H19 N O3 S C1CCC(CC1)....
15 2VW1 Ki = 0.3 mM DAN C11 H17 N O8 CC(=O)N[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 4FPE - 0H9 C10 H15 N O4 S COc1ccc(cc....
2 4FPH - 0V7 C9 H12 F N O3 S c1cc(cc(c1....
3 4YZ2 - DAN C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 0H9; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 0H9 1 1
2 MFY 0.6 0.793103
3 D8I 0.6 1
4 D53 0.555556 0.833333
5 IJ4 0.480769 0.770492
6 IJ1 0.470588 0.854545
7 7HV 0.470588 0.766667
8 0V8 0.45098 0.793103
9 JKK 0.442308 0.793103
10 0V7 0.433962 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: 0H9; Similar ligands found: 47
No: Ligand Similarity coefficient
1 RB7 0.9500
2 SAZ 0.9161
3 FZ3 0.9154
4 GJE 0.9111
5 SX2 0.9108
6 1Q2 0.8981
7 00G 0.8971
8 5HG 0.8956
9 IJ6 0.8951
10 OH7 0.8885
11 5V0 0.8879
12 JCL 0.8876
13 EP1 0.8868
14 27K 0.8858
15 250 0.8853
16 LEG 0.8850
17 3CX 0.8842
18 IPL 0.8831
19 0XR 0.8810
20 OGY 0.8807
21 6IP 0.8795
22 HPK 0.8793
23 A9E 0.8779
24 JP8 0.8772
25 HDI 0.8764
26 D9Q 0.8761
27 ALJ 0.8751
28 LZ4 0.8736
29 5QT 0.8730
30 JON 0.8726
31 DTB 0.8724
32 F91 0.8710
33 U32 0.8702
34 NRG 0.8694
35 4ZW 0.8664
36 S0B 0.8659
37 8YH 0.8647
38 K3T 0.8647
39 ZE7 0.8646
40 9RK 0.8643
41 SVG 0.8631
42 JXQ 0.8624
43 1Q1 0.8613
44 SE5 0.8609
45 49G 0.8603
46 L02 0.8572
47 IGP 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VW1; 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: 2vw1.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback