Receptor
PDB id Resolution Class Description Source Keywords
4FPH 1.94 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 2-[(3-FLUOROBENZYL)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
0V7 A:701;
 Valid;
 none;
 submit data
233.26 C9 H12 F N O3 S c1cc(...
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: 0V7; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 0V7 1 1
2 0V8 0.617021 0.960784
3 IJ1 0.604167 0.884615
4 JKK 0.604167 0.960784
5 D8I 0.54717 0.793103
6 D53 0.531915 0.9
7 IJ4 0.519231 0.925926
8 7HV 0.480769 0.924528
9 MFY 0.45098 0.960784
10 0H9 0.433962 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: 0V7; Similar ligands found: 103
No: Ligand Similarity coefficient
1 RB7 0.9640
2 IJ6 0.9409
3 3CX 0.9338
4 5PV 0.9273
5 BSA 0.9247
6 DTB 0.9168
7 SB9 0.9132
8 5QT 0.9125
9 P1J 0.9118
10 SB7 0.9116
11 IPL 0.9113
12 1Q2 0.9060
13 JF5 0.9054
14 0QA 0.9017
15 FIP 0.9001
16 BTN 0.8997
17 OJD 0.8993
18 245 0.8982
19 HWH 0.8971
20 HRG 0.8959
21 ZE7 0.8956
22 GHQ 0.8954
23 HJ1 0.8948
24 JON 0.8947
25 KPV 0.8943
26 PHQ DAL 0.8938
27 S8P 0.8937
28 5HG 0.8935
29 7PJ 0.8934
30 0XR 0.8932
31 ND5 0.8932
32 HAR 0.8930
33 4TX 0.8928
34 S0B 0.8927
35 U55 0.8925
36 HL6 0.8924
37 NRG 0.8909
38 HPK 0.8902
39 PHQ ALA 0.8899
40 S0A 0.8897
41 ZEA 0.8891
42 ZYC 0.8881
43 IMI 0.8869
44 5LI 0.8864
45 D26 0.8863
46 BTQ 0.8853
47 1KJ 0.8853
48 RDV 0.8851
49 9J6 0.8847
50 IAG 0.8844
51 N18 0.8843
52 BZM 0.8842
53 STL 0.8840
54 EMU 0.8839
55 HPZ 0.8836
56 3GZ 0.8833
57 AX5 0.8829
58 FZ3 0.8823
59 00G 0.8821
60 HPX 0.8819
61 PW5 0.8811
62 N9M 0.8804
63 XVR 0.8800
64 IGP 0.8799
65 1Q1 0.8791
66 IEE 0.8782
67 J9Y 0.8778
68 0OM 0.8778
69 V15 0.8776
70 ALY 0.8775
71 49G 0.8771
72 DNN 0.8766
73 BTI 0.8766
74 LZ4 0.8759
75 8CV 0.8750
76 0RY 0.8745
77 AHL 0.8742
78 WA2 0.8729
79 3KJ 0.8724
80 HPF 0.8724
81 KLS 0.8719
82 DA2 0.8717
83 1A6 0.8704
84 3S9 0.8695
85 L12 0.8694
86 TPM 0.8691
87 D8B 0.8682
88 LJ1 0.8680
89 SAZ 0.8676
90 D25 0.8667
91 OH7 0.8641
92 2MR 0.8634
93 TG6 0.8633
94 5KJ 0.8631
95 M5P 0.8615
96 EXY 0.8590
97 XRS 0.8582
98 5UF 0.8579
99 27K 0.8574
100 QUB 0.8571
101 MLY 0.8539
102 LVP 0.8531
103 RHC 0.8531
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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