Receptor
PDB id Resolution Class Description Source Keywords
4FQ4 1.84 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 2-[(4-FLUORO-3-METHYLBENZYL)AMMONIO]ETHANES 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...
IJ4 A:701;
 Valid;
 none;
 submit data
247.286 C10 H14 F 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: IJ4; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 IJ4 1 1
2 IJ1 0.529412 0.888889
3 0V7 0.519231 0.925926
4 JKK 0.5 0.890909
5 7HV 0.5 0.927273
6 D8I 0.482143 0.770492
7 0H9 0.480769 0.770492
8 0V8 0.480769 0.890909
9 MFY 0.470588 0.890909
10 D53 0.46 0.833333
11 RB7 0.436364 0.728814
Similar Ligands (3D)
Ligand no: 1; Ligand: IJ4; Similar ligands found: 122
No: Ligand Similarity coefficient
1 1Q2 0.9380
2 5HG 0.9358
3 IPL 0.9323
4 3CX 0.9289
5 5QT 0.9275
6 5PV 0.9195
7 BSA 0.9191
8 HJ1 0.9172
9 IJ6 0.9161
10 FIP 0.9157
11 D9Q 0.9129
12 00G 0.9124
13 IAG 0.9103
14 FZ3 0.9078
15 JF5 0.9075
16 0XR 0.9066
17 HPX 0.9056
18 9PP 0.9045
19 GHQ 0.9043
20 1Q1 0.9037
21 JYN 0.9025
22 SAZ 0.9010
23 T03 0.9009
24 DTB 0.9002
25 7PS 0.8968
26 JYQ 0.8955
27 3IB 0.8954
28 SB9 0.8949
29 SB7 0.8949
30 KPV 0.8946
31 4TX 0.8945
32 0QA 0.8932
33 JXQ 0.8927
34 PW5 0.8927
35 IGP 0.8914
36 SX2 0.8909
37 P1J 0.8906
38 HL6 0.8897
39 BTN 0.8892
40 U55 0.8892
41 S0B 0.8888
42 BZM 0.8885
43 5LI 0.8874
44 3N0 0.8873
45 ALJ 0.8858
46 NRG 0.8853
47 JCL 0.8851
48 HRG 0.8849
49 ZYC 0.8847
50 1A6 0.8845
51 ZEA 0.8840
52 D26 0.8838
53 4P9 0.8833
54 PHQ DAL 0.8829
55 HPK 0.8828
56 ZE7 0.8826
57 27K 0.8822
58 HWH 0.8822
59 L12 0.8818
60 EMU 0.8815
61 8YH 0.8813
62 PHQ ALA 0.8812
63 CT0 0.8805
64 JON 0.8802
65 KWK 0.8802
66 6IP 0.8796
67 XVR 0.8795
68 KWV 0.8791
69 ASE 0.8782
70 1KJ 0.8780
71 SVG 0.8779
72 5TO 0.8772
73 HPZ 0.8764
74 LZ4 0.8763
75 49G 0.8763
76 RDV 0.8762
77 ND5 0.8760
78 IPJ 0.8755
79 C0V 0.8751
80 N18 0.8750
81 HDI 0.8746
82 N9M 0.8744
83 RKY 0.8741
84 HE1 0.8738
85 AZU 0.8734
86 TPM 0.8732
87 3KJ 0.8729
88 DA2 0.8723
89 NHP 0.8717
90 F91 0.8707
91 LJ1 0.8703
92 AX5 0.8702
93 JP8 0.8694
94 F5N 0.8693
95 3S9 0.8692
96 QUB 0.8690
97 IMI 0.8689
98 D8Q 0.8681
99 EEK 0.8675
100 4KN 0.8665
101 D25 0.8644
102 KAP 0.8644
103 HCC 0.8632
104 BTQ 0.8628
105 OGY 0.8625
106 OA5 0.8614
107 HPF 0.8612
108 35K 0.8601
109 1UA 0.8601
110 JYE 0.8598
111 EMF 0.8598
112 OH7 0.8592
113 8CV 0.8591
114 0RY 0.8591
115 SCE 0.8589
116 C0E 0.8580
117 4VC 0.8579
118 WA2 0.8578
119 49Z 0.8570
120 ALY 0.8558
121 QTK 0.8549
122 TKT 0.8524
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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