Receptor
PDB id Resolution Class Description Source Keywords
4FPL 2.1 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF THE NANB SIALIDASE FROM STREPTOCOCCUS P IN COMPLEX WITH 2-[(3,4-DICHLOROBENZYL)AMMONIO]ETHANESULFON 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
7HV A:701;
Valid;
none;
submit data
284.16 C9 H11 Cl2 N O3 S c1cc(...
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: 7HV; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 7HV 1 1
2 MFY 0.553191 0.961538
3 JKK 0.55102 0.961538
4 IJ4 0.5 0.927273
5 0V8 0.5 0.924528
6 IJ1 0.490196 0.851852
7 0V7 0.480769 0.924528
8 D53 0.479167 0.865385
9 0H9 0.470588 0.766667
10 D8I 0.446429 0.766667
Similar Ligands (3D)
Ligand no: 1; Ligand: 7HV; Similar ligands found: 72
No: Ligand Similarity coefficient
1 RB7 0.9911
2 1Q2 0.9257
3 IPL 0.9210
4 5HG 0.9193
5 IJ6 0.9173
6 BSA 0.9115
7 FIP 0.9075
8 FZ3 0.9063
9 3CX 0.9062
10 0XR 0.9050
11 SAZ 0.9012
12 HJ1 0.8981
13 D9Q 0.8969
14 5QT 0.8951
15 DTB 0.8947
16 1Q1 0.8925
17 HWH 0.8920
18 SB9 0.8910
19 4TX 0.8878
20 IAG 0.8870
21 BTN 0.8833
22 0QA 0.8833
23 00G 0.8823
24 5LI 0.8822
25 KWV 0.8816
26 JYN 0.8814
27 U55 0.8812
28 ZYC 0.8809
29 9PP 0.8795
30 3N0 0.8795
31 KPV 0.8793
32 HPX 0.8779
33 JXQ 0.8779
34 JCL 0.8778
35 HL6 0.8778
36 IGP 0.8769
37 NRG 0.8764
38 ND5 0.8742
39 LZ4 0.8738
40 27K 0.8730
41 L12 0.8721
42 PW5 0.8721
43 ZEA 0.8721
44 DA2 0.8710
45 ZE7 0.8699
46 HPK 0.8692
47 HPZ 0.8687
48 KWK 0.8682
49 LJ2 0.8679
50 8YH 0.8676
51 XVR 0.8675
52 LJ1 0.8668
53 ALJ 0.8664
54 6IP 0.8658
55 P1J 0.8657
56 PHQ ALA 0.8655
57 EEK 0.8641
58 TPM 0.8630
59 S0B 0.8628
60 N9M 0.8624
61 EMF 0.8620
62 1KJ 0.8613
63 C0V 0.8606
64 1A6 0.8600
65 AZU 0.8590
66 IMI 0.8590
67 BTQ 0.8589
68 49G 0.8578
69 F91 0.8578
70 JON 0.8577
71 JP8 0.8537
72 3S9 0.8505
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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