Receptor
PDB id Resolution Class Description Source Keywords
1W3Y 1.65 Å EC: 4.2.2.1 CRYSTAL STRUCTURE OF S. PNEUMONIAE HYALURONATE LYASE IN COMP PALMITOYL-VITAMIN C STREPTOCOCCUS PNEUMONIAE (ALFA5/ALFA5) BARREL LYASE PEPTIDOGLYCAN-ANCHOR
Ref.: L-ASCORBIC ACID 6-HEXADECANOATE, A POTENT HYALURONI INHIBITOR: X-RAY STRUCTURE AND MOLECULAR MODELING O ENZYME-INHIBITOR COMPLEXES J.BIOL.CHEM. V. 279 45990 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PVC A:1891;
 Valid;
 none;
 ic50 = 100 uM
432.548 C22 H40 O8 CCCCC...
SO4 A:1895;
A:1896;
A:1897;
A:1898;
A:1899;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
XYL A:1892;
A:1893;
 Invalid;
Invalid;
 none;
none;
 submit data
152.146 C5 H12 O5 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W3Y 1.65 Å EC: 4.2.2.1 CRYSTAL STRUCTURE OF S. PNEUMONIAE HYALURONATE LYASE IN COMP PALMITOYL-VITAMIN C STREPTOCOCCUS PNEUMONIAE (ALFA5/ALFA5) BARREL LYASE PEPTIDOGLYCAN-ANCHOR
Ref.: L-ASCORBIC ACID 6-HEXADECANOATE, A POTENT HYALURONI INHIBITOR: X-RAY STRUCTURE AND MOLECULAR MODELING O ENZYME-INHIBITOR COMPLEXES J.BIOL.CHEM. V. 279 45990 2004
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1LXK - NAG BDP NAG BDP n/a n/a
2 1OJM - NGA GCD n/a n/a
3 1W3Y ic50 = 100 uM PVC C22 H40 O8 CCCCCCCCCC....
4 1C82 - NAG GCD n/a n/a
5 2BRP ic50 > 100 uM SIE C24 H33 N3 O6 S2 CCCCCCCCCC....
6 1LOH - NAG BDP NAG BDP NAG BDP n/a n/a
7 1F9G Ki = 53 mM ASC C6 H8 O6 C([C@@H]([....
8 1OJN - NG6 GCD n/a n/a
9 1OJO - ASG GCD n/a n/a
10 1OJP - NG6 GCD n/a n/a
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1LXK - NAG BDP NAG BDP n/a n/a
2 1OJM - NGA GCD n/a n/a
3 1W3Y ic50 = 100 uM PVC C22 H40 O8 CCCCCCCCCC....
4 1C82 - NAG GCD n/a n/a
5 2BRP ic50 > 100 uM SIE C24 H33 N3 O6 S2 CCCCCCCCCC....
6 1LOH - NAG BDP NAG BDP NAG BDP n/a n/a
7 1F9G Ki = 53 mM ASC C6 H8 O6 C([C@@H]([....
8 1OJN - NG6 GCD n/a n/a
9 1OJO - ASG GCD n/a n/a
10 1OJP - NG6 GCD n/a n/a
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1LXM - NAG BDP NAG BDP NAG BDP n/a n/a
2 1I8Q - NAG GC4 n/a n/a
3 1LXK - NAG BDP NAG BDP n/a n/a
4 1OJM - NGA GCD n/a n/a
5 1W3Y ic50 = 100 uM PVC C22 H40 O8 CCCCCCCCCC....
6 1C82 - NAG GCD n/a n/a
7 2BRP ic50 > 100 uM SIE C24 H33 N3 O6 S2 CCCCCCCCCC....
8 1LOH - NAG BDP NAG BDP NAG BDP n/a n/a
9 1F9G Ki = 53 mM ASC C6 H8 O6 C([C@@H]([....
10 1OJN - NG6 GCD n/a n/a
11 1OJO - ASG GCD n/a n/a
12 1OJP - NG6 GCD n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PVC; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 PVC 1 1
2 1QW 0.545455 0.789474
3 GYM 0.545455 0.789474
4 EKG 0.545455 0.789474
5 NKO 0.483871 0.659574
6 NKN 0.483871 0.659574
7 TGL 0.482759 0.710526
8 L2C 0.47541 0.717949
9 FAW 0.47541 0.717949
10 1EM 0.47541 0.717949
11 DDR 0.47541 0.717949
12 DGA 0.47541 0.717949
13 OLC 0.46875 0.815789
14 OLB 0.46875 0.815789
15 MVC 0.446154 0.815789
16 PGM 0.434783 0.680851
17 78M 0.430769 0.815789
18 78N 0.430769 0.815789
19 6PH 0.426471 0.625
20 3PH 0.426471 0.625
21 LBR 0.426471 0.7
22 7PH 0.426471 0.625
23 F57 0.426471 0.625
24 LPP 0.426471 0.625
25 NKP 0.422535 0.680851
26 7P9 0.42029 0.625
27 PX2 0.42029 0.604167
28 PX8 0.42029 0.604167
29 1WV 0.415385 0.815789
30 PA8 0.405797 0.604167
31 CD4 0.405405 0.659574
32 CDL 0.4 0.617021
Similar Ligands (3D)
Ligand no: 1; Ligand: PVC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W3Y; Ligand: PVC; 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: 1w3y.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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