Receptor
PDB id Resolution Class Description Source Keywords
4FOY 1.84 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 2-(BENZYLAMMONIO)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
D53 A:701;
 Valid;
 none;
 submit data
215.269 C9 H13 N O3 S c1ccc...
DMS A:702;
A:703;
A:704;
 Invalid;
Invalid;
Invalid;
 none;
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 (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: D53; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 D53 1 1
2 MFY 0.581395 0.9
3 JKK 0.577778 0.9
4 0H9 0.555556 0.833333
5 0V8 0.555556 0.9
6 IJ1 0.543478 0.9375
7 0V7 0.531915 0.9
8 D8I 0.490196 0.833333
9 7HV 0.479167 0.865385
10 IJ4 0.46 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: D53; Similar ligands found: 107
No: Ligand Similarity coefficient
1 IJ6 0.9652
2 3CX 0.9555
3 RB7 0.9444
4 1PS 0.9383
5 5PV 0.9338
6 HSA 0.9320
7 GHQ 0.9313
8 KPV 0.9310
9 EYJ 0.9303
10 3GZ 0.9287
11 JFM 0.9173
12 0QA 0.9172
13 JF5 0.9167
14 OJD 0.9159
15 BSA 0.9130
16 PHQ DAL 0.9107
17 S0B 0.9095
18 SB7 0.9094
19 37E 0.9084
20 11X 0.9082
21 LPA 0.9058
22 5TO 0.9052
23 T03 0.9041
24 6C4 0.9032
25 WA1 0.9031
26 9J6 0.9030
27 D4G 0.9017
28 REG 0.8991
29 HPZ 0.8990
30 HL6 0.8986
31 ZE7 0.8977
32 S0A 0.8974
33 SB9 0.8971
34 HAR 0.8947
35 3KJ 0.8938
36 DA2 0.8938
37 D26 0.8935
38 SAZ 0.8931
39 RDV 0.8919
40 KAP 0.8919
41 8CV 0.8918
42 HPK 0.8908
43 XRS 0.8903
44 1Q2 0.8899
45 HPX 0.8884
46 M3L 0.8883
47 BSU 0.8883
48 PHQ ALA 0.8882
49 3H2 0.8876
50 FZ3 0.8868
51 3S9 0.8866
52 6N4 0.8866
53 0OM 0.8853
54 N9M 0.8853
55 49G 0.8849
56 D1G 0.8849
57 TPM 0.8841
58 M5P 0.8839
59 DTB 0.8837
60 ALY 0.8837
61 KLS 0.8831
62 NPI 0.8827
63 API 0.8821
64 2NP 0.8820
65 BZM 0.8819
66 GVA 0.8818
67 D25 0.8817
68 0XR 0.8809
69 HRG 0.8791
70 JGY 0.8784
71 DNN 0.8766
72 JX7 0.8750
73 SX2 0.8749
74 JON 0.8748
75 LPB 0.8745
76 F63 0.8741
77 CLT 0.8741
78 GGG 0.8739
79 C1E 0.8735
80 19N 0.8733
81 8YH 0.8715
82 SZA 0.8709
83 MKN 0.8709
84 EXY 0.8708
85 MGB 0.8708
86 26P 0.8701
87 P1J 0.8697
88 6FR 0.8692
89 MLY 0.8680
90 PZX 0.8678
91 NMM 0.8669
92 HNM 0.8650
93 5LI 0.8644
94 7XA 0.8638
95 J9Y 0.8637
96 8AC 0.8634
97 AX5 0.8629
98 27K 0.8628
99 2MR 0.8623
100 5KJ 0.8622
101 KNA 0.8617
102 BTN 0.8600
103 9OD 0.8585
104 EPE 0.8577
105 1Q1 0.8572
106 6HN 0.8562
107 NRG 0.8559
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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