Receptor
PDB id Resolution Class Description Source Keywords
4YZ5 2.27 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE NANC, IN COMPL SIALYLLACTOSE STREPTOCOCCUS PNEUMONIAE SIALIDASE NEURAMINIDASE BETA-PROPELLER CBM40 HYDROLASE
Ref.: STREPTOCOCCUS PNEUMONIAE NANC: STRUCTURAL INSIGHTS SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODU SIALIDASE INHIBITOR. J.BIOL.CHEM. V. 290 27736 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SLT A:1001;
B:801;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Kd = 1.48 mM
633.551 C23 H39 N O19 CC(=O...
SO4 B:806;
B:803;
A:1004;
B:804;
A:1003;
A:1005;
A:1006;
B:805;
A:1007;
B:807;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
DAN A:1002;
B:802;
Valid;
Valid;
none;
none;
submit data
291.255 C11 H17 N O8 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YZ5 2.27 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF STREPTOCOCCUS PNEUMONIAE NANC, IN COMPL SIALYLLACTOSE STREPTOCOCCUS PNEUMONIAE SIALIDASE NEURAMINIDASE BETA-PROPELLER CBM40 HYDROLASE
Ref.: STREPTOCOCCUS PNEUMONIAE NANC: STRUCTURAL INSIGHTS SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODU SIALIDASE INHIBITOR. J.BIOL.CHEM. V. 290 27736 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4YZ2 - DAN C11 H17 N O8 CC(=O)N[C@....
2 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4YW2 Kd = 1.6 mM SIA GAL n/a n/a
4 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
5 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
6 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
7 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
8 4YZ5 Kd = 1.48 mM SLT C23 H39 N O19 CC(=O)N[C@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 4YZ2 - DAN C11 H17 N O8 CC(=O)N[C@....
2 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
3 4YW2 Kd = 1.6 mM SIA GAL n/a n/a
4 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
5 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
6 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
7 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
8 4YZ5 Kd = 1.48 mM SLT C23 H39 N O19 CC(=O)N[C@....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2VK6 - DAN C11 H17 N O8 CC(=O)N[C@....
2 2YA5 - SIA C11 H19 N O9 CC(=O)N[C@....
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 4X6K ic50 = 0.00487 mM 3XR C8 H15 N2 O5 CC(=O)N[C@....
15 4X47 ic50 = 1.4 mM DAN C11 H17 N O8 CC(=O)N[C@....
16 4X4A Ki = 2.37 mM SKD C11 H17 N O8 CC(=O)N[C@....
17 4YW5 - G39 C14 H24 N2 O4 CCC(CC)O[C....
18 4YW2 Kd = 1.6 mM SIA GAL n/a n/a
19 5F9T - SFJ C11 H17 F2 N O8 CC(=O)N[C@....
20 4YW3 - DAN C11 H17 N O8 CC(=O)N[C@....
21 4YW1 - SIA C11 H19 N O9 CC(=O)N[C@....
22 4YZ4 - SIA C11 H19 N O9 CC(=O)N[C@....
23 4YZ5 Kd = 1.48 mM SLT C23 H39 N O19 CC(=O)N[C@....
24 4SLI - CNP C14 H23 N O8 CC(=O)N[C@....
25 3SLI - SKD C11 H17 N O8 CC(=O)N[C@....
26 2SLI - SKD C11 H17 N O8 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SLT; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 SLT 1 1
2 SIA GAL BGC 0.829787 0.98
3 GAL BGC SIA 0.829787 0.98
4 GLA GLC SIA 0.829787 0.98
5 SIA GAL GLC 0.829787 0.98
6 BGC SIA GAL 0.829787 0.98
7 BGC GAL SIA 0.829787 0.98
8 4U2 0.827957 0.960784
9 SIA SIA GLA BGC 0.722222 0.924528
10 BGC SIA SIA GAL 0.722222 0.924528
11 MN0 GAL GLC 0.705882 0.941176
12 BGC GAL SIA NGA GAL SIA 0.702703 0.942308
13 BGC GAL SIA SIA GAL NGA 0.702703 0.942308
14 SIA GAL NGA GLA GAL BGC 0.696429 0.942308
15 4U0 0.696078 0.98
16 NAG SIA GAL 0.686275 0.942308
17 SIA SIA GAL NGA GAL 0.65812 0.924528
18 BGC GAL SIA NGA GAL 0.652174 0.942308
19 GAL NGA GAL BGC SIA 0.652174 0.942308
20 SIA GAL BGC NGA GAL 0.652174 0.942308
21 GAL NGA SIA GAL BGC 0.652174 0.942308
22 NAG GAL BGC SIA 0.637168 0.942308
23 BGC GAL SIA NGA 0.637168 0.942308
24 GAL BGC SIA NGA 0.637168 0.942308
25 SIA GAL BGC NGA 0.637168 0.942308
26 SIA GAL A2G 0.628571 0.942308
27 NGA GAL SIA 0.628571 0.942308
28 NAG GAL NGC 0.627273 0.942308
29 GAL SIA NGA GAL SIA 0.621622 0.942308
30 BGC GAL NAG SIA GAL 0.613445 0.924528
31 SIA GAL NAG GAL BGC 0.613445 0.924528
32 SIA GAL NAG GAL GLC 0.613445 0.924528
33 SIA GAL NGS 0.596491 0.742424
34 SIA GAL BGC NGA GAL FUC 0.582677 0.942308
35 4U1 0.581818 0.942308
36 GAL SIA 0.575758 0.98
37 SIA GAL 0.575758 0.98
38 SIA GAL NAG GAL 0.575221 0.924528
39 SIA GAL NAG SIA 0.573913 0.924528
40 NAG FUC SIA GAL 0.57265 0.942308
41 SIA GAL NAG FUC 0.57265 0.942308
42 NDG FUC SIA GAL 0.57265 0.942308
43 FUC NDG GAL SIA 0.57265 0.942308
44 SIA GLA NAG FUC 0.57265 0.942308
45 SIA GAL NDG FUC 0.57265 0.942308
46 NAG GAL FUC GAL SIA 0.570248 0.942308
47 SIA GAL SIA BGC NGA 0.566929 0.924528
48 SIA GAL SIA GLC NGA 0.566929 0.924528
49 GAL SIA NGA GAL 0.565217 0.942308
50 SIA GAL NGA GAL 0.565217 0.942308
51 SIA GAL NDG SIA 0.560345 0.890909
52 SIA SIA GAL NGA GAL SIA 0.556452 0.924528
53 SIA GAL MAG FUC 0.546219 0.90566
54 NAG GAL SIA 0.539823 0.924528
55 SIA GAL NAG 0.539823 0.924528
56 SIA GAL NGA 0.530973 0.942308
57 GAL NAG SIA GAL 0.520661 0.924528
58 SIA GLA NGS FUC 0.515625 0.742424
59 SIA 2FG 0.514286 0.907407
60 GAL NGA GAL SIA 0.512605 0.924528
61 SIA NAG GAL GAL 0.512605 0.924528
62 SIA 2FG NAG 0.508621 0.875
63 SIA NAG GAL 0.508621 0.890909
64 MNA 0.505495 0.865385
65 SIA SIA GAL 0.504425 0.924528
66 SIA GAL BGC 16C 0.503597 0.790323
67 NGC GAL NGA POL AZI 0.496063 0.765625
68 NGC MBG 0.490741 0.923077
69 BGC 18C GAL SIA 0.485915 0.790323
70 BGC GAL CEQ SLB NGA GAL SIA SIA 0.479167 0.790323
71 NAG GAL BGC 0.475248 0.918367
72 LAT NAG GAL 0.471154 0.918367
73 GLC GAL NAG GAL 0.471154 0.918367
74 GAL NAG GAL GLC 0.466019 0.918367
75 BGC GAL NAG GAL 0.466019 0.918367
76 GAL TNR SIA 0.459677 0.890909
77 NGA GLA GAL BGC 0.45283 0.918367
78 GAL NGA GLA BGC GAL 0.448598 0.918367
79 SIA 0.44086 0.877551
80 SLB 0.44086 0.877551
81 MUS 0.434783 0.807018
82 SIA GAL SIA BGC NGA CEQ 0.422819 0.753846
83 NGA GAL BGC 0.421569 0.918367
84 BGC 18C GAL NGA SIA GAL 0.416149 0.790323
85 MN0 0.414141 0.865385
86 FUC GAL NAG GAL BGC 0.413793 0.9
87 GAL GLC NAG GAL FUC 0.413793 0.9
88 GLC NAG GAL GAL FUC 0.413793 0.9
89 GLC GAL NAG GAL FUC FUC 0.411765 0.92
90 BGC GAL NAG GAL FUC FUC 0.411765 0.92
91 GLA GAL GAL 0.410526 0.673469
92 GAL BGC NAG NAG GAL GAL 0.410256 0.901961
93 NAG GAL GAL NAG GAL 0.407407 0.901961
Ligand no: 2; Ligand: DAN; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 DAN 1 1
2 9AM 0.767857 0.913043
3 GC9 0.754386 0.933333
4 4AM 0.661017 0.913043
5 ZMR 0.615385 0.792453
6 KFN 0.542373 0.704545
7 49A 0.507692 0.87234
8 0HX 0.454545 0.75
9 RP6 0.452055 0.934783
10 LNV 0.434211 0.701754
11 FSI 0.408451 0.82
12 SLB 0.4 0.911111
13 SIA 0.4 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YZ5; Ligand: SLT; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4yz5.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2V73 SIA 23.5602
2 5FRE SIA GAL 43.8144
Pocket No.: 2; Query (leader) PDB : 4YZ5; 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: 2) in the query (biounit: 4yz5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YZ5; Ligand: SLT; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4yz5.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2V73 SIA 23.5602
Pocket No.: 4; Query (leader) PDB : 4YZ5; 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: 4) in the query (biounit: 4yz5.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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