Receptor
PDB id Resolution Class Description Source Keywords
4FPK 2.4 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 2-[(3-METHYLBENZYL)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
DMS A:702;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
IJ1 A:701;
 Valid;
 none;
 ic50 = 57.4 uM
229.296 C10 H15 N O3 S Cc1cc...
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: IJ1; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 IJ1 1 1
2 JKK 0.652174 0.884615
3 0V8 0.630435 0.884615
4 0V7 0.604167 0.884615
5 D8I 0.588235 0.854545
6 D53 0.543478 0.9375
7 IJ4 0.529412 0.888889
8 7HV 0.490196 0.851852
9 0H9 0.470588 0.854545
10 MFY 0.46 0.884615
Similar Ligands (3D)
Ligand no: 1; Ligand: IJ1; Similar ligands found: 98
No: Ligand Similarity coefficient
1 RB7 0.9639
2 IJ6 0.9402
3 3CX 0.9330
4 5PV 0.9313
5 BSA 0.9234
6 DTB 0.9156
7 SB9 0.9143
8 P1J 0.9111
9 SB7 0.9103
10 JF5 0.9063
11 IPL 0.9040
12 1Q2 0.9021
13 245 0.8995
14 BTN 0.8987
15 0QA 0.8975
16 5QT 0.8964
17 HAR 0.8937
18 GHQ 0.8934
19 PHQ DAL 0.8934
20 U55 0.8925
21 FIP 0.8920
22 7PJ 0.8920
23 OJD 0.8917
24 KPV 0.8916
25 HRG 0.8915
26 5LI 0.8915
27 S8P 0.8910
28 NRG 0.8905
29 HWH 0.8900
30 XVR 0.8886
31 3D3 0.8882
32 S0B 0.8882
33 ZEA 0.8881
34 HL6 0.8880
35 IMI 0.8878
36 S0A 0.8875
37 IAG 0.8872
38 T03 0.8871
39 0XR 0.8868
40 G30 0.8864
41 D26 0.8861
42 BTQ 0.8854
43 HPK 0.8848
44 1KJ 0.8835
45 RDV 0.8834
46 STL 0.8828
47 N18 0.8826
48 4TX 0.8825
49 3GZ 0.8825
50 ZYC 0.8824
51 HPZ 0.8822
52 PW5 0.8820
53 9J6 0.8819
54 J9Y 0.8810
55 HPX 0.8807
56 D1G 0.8806
57 BZM 0.8804
58 PHQ ALA 0.8802
59 FZ3 0.8798
60 V15 0.8794
61 IGP 0.8788
62 IEE 0.8786
63 HJ1 0.8782
64 EMU 0.8781
65 5HG 0.8778
66 N9M 0.8778
67 DNN 0.8774
68 AX5 0.8766
69 ZE7 0.8763
70 GOE 0.8709
71 LJ2 0.8697
72 LJ1 0.8696
73 D8B 0.8695
74 1Q1 0.8692
75 AHL 0.8692
76 WA2 0.8685
77 1A6 0.8684
78 TPM 0.8684
79 ALY 0.8681
80 8CV 0.8679
81 3KJ 0.8679
82 SAZ 0.8677
83 DA2 0.8673
84 2MR 0.8657
85 M3L 0.8653
86 3S9 0.8648
87 L12 0.8648
88 JBB 0.8646
89 TG6 0.8641
90 REG 0.8616
91 5KJ 0.8608
92 49G 0.8606
93 OH7 0.8591
94 M5P 0.8583
95 LVP 0.8578
96 QUB 0.8573
97 EXY 0.8570
98 6N4 0.8516
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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