Receptor
PDB id Resolution Class Description Source Keywords
4FPC 2.32 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 2-[(4-CHLOROBENZYL)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
GOL A:702;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
MFY A:701;
 Valid;
 none;
 submit data
249.714 C9 H12 Cl N O3 S c1cc(...
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 (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: MFY; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 MFY 1 1
2 0H9 0.6 0.793103
3 D53 0.581395 0.9
4 JKK 0.553191 1
5 7HV 0.553191 0.961538
6 IJ4 0.470588 0.890909
7 0V8 0.469388 0.960784
8 IJ1 0.46 0.884615
9 0V7 0.45098 0.960784
10 D8I 0.418182 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: MFY; Similar ligands found: 73
No: Ligand Similarity coefficient
1 RB7 0.9650
2 T03 0.9206
3 3CX 0.9200
4 FZ3 0.9171
5 IJ6 0.9164
6 SAZ 0.9159
7 5PV 0.9116
8 KPV 0.9102
9 BSA 0.9051
10 JF5 0.9050
11 GHQ 0.9040
12 3GZ 0.9021
13 0QA 0.8974
14 SX2 0.8966
15 IPL 0.8956
16 3KJ 0.8946
17 5TO 0.8931
18 OH7 0.8927
19 DA2 0.8916
20 1Q2 0.8905
21 0XR 0.8901
22 HSA 0.8899
23 OJD 0.8890
24 TPM 0.8888
25 SVG 0.8884
26 HPZ 0.8877
27 SB7 0.8876
28 4YZ 0.8866
29 S0B 0.8863
30 OGY 0.8849
31 PHQ ALA 0.8832
32 ZE7 0.8831
33 D4G 0.8831
34 HJ1 0.8830
35 8YH 0.8826
36 27K 0.8825
37 S0A 0.8816
38 D26 0.8810
39 HPK 0.8809
40 JCL 0.8807
41 HDI 0.8807
42 9OD 0.8806
43 HRG 0.8804
44 DTB 0.8797
45 PHQ DAL 0.8795
46 5HG 0.8793
47 BZM 0.8777
48 00G 0.8770
49 HPX 0.8768
50 HL6 0.8766
51 KAP 0.8750
52 JGY 0.8749
53 1Q1 0.8748
54 49G 0.8744
55 GJE 0.8736
56 JON 0.8726
57 EP1 0.8713
58 IPJ 0.8707
59 N9M 0.8697
60 RDV 0.8693
61 A9E 0.8684
62 T07 0.8674
63 5KJ 0.8667
64 D25 0.8651
65 3S9 0.8649
66 GGG 0.8642
67 ALY 0.8631
68 250 0.8630
69 L02 0.8605
70 LZ4 0.8599
71 IAG 0.8584
72 NRG 0.8579
73 SZ7 0.8564
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
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