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 COMPLEX WITH PALMITOYL-VITAMIN C STREPTOCOCCUS PNEUMONIAE (ALFA5/ALFA5) BARREL LYASE PEPTIDOGLYCAN-ANCHOR
Ref.: L-ASCORBIC ACID 6-HEXADECANOATE, A POTENT HYALURONIDASE INHIBITOR: X-RAY STRUCTURE AND MOLECULAR MODELING OF 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 COMPLEX WITH PALMITOYL-VITAMIN C STREPTOCOCCUS PNEUMONIAE (ALFA5/ALFA5) BARREL LYASE PEPTIDOGLYCAN-ANCHOR
Ref.: L-ASCORBIC ACID 6-HEXADECANOATE, A POTENT HYALURONIDASE INHIBITOR: X-RAY STRUCTURE AND MOLECULAR MODELING OF 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 - GCD NGA n/a n/a
3 1W3Y ic50 = 100 uM PVC C22 H40 O8 CCCCCCCCCC....
4 1C82 - DGC NAG 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 - GCD NG6 n/a n/a
9 1OJO - GCD ASG n/a n/a
10 1OJP - GCD NG6 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 - GCD NGA n/a n/a
3 1W3Y ic50 = 100 uM PVC C22 H40 O8 CCCCCCCCCC....
4 1C82 - DGC NAG 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 - GCD NG6 n/a n/a
9 1OJO - GCD ASG n/a n/a
10 1OJP - GCD NG6 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 - GC4 NAG n/a n/a
3 1LXK - NAG BDP NAG BDP n/a n/a
4 1OJM - GCD NGA n/a n/a
5 1W3Y ic50 = 100 uM PVC C22 H40 O8 CCCCCCCCCC....
6 1C82 - DGC NAG 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 - GCD NG6 n/a n/a
11 1OJO - GCD ASG n/a n/a
12 1OJP - GCD NG6 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PVC; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 PVC 1 1
2 GYM 0.545455 0.789474
3 NKN 0.483871 0.659574
4 TGL 0.482759 0.710526
5 DGA 0.47541 0.717949
6 L2C 0.47541 0.717949
7 DDR 0.47541 0.717949
8 OLC 0.46875 0.815789
9 OLB 0.46875 0.815789
10 MVC 0.446154 0.815789
11 PGM 0.434783 0.680851
12 78N 0.430769 0.815789
13 78M 0.430769 0.815789
14 LPP 0.426471 0.625
15 LBR 0.426471 0.7
16 6PH 0.426471 0.625
17 3PH 0.426471 0.625
18 7PH 0.426471 0.625
19 NKP 0.422535 0.680851
20 PX2 0.42029 0.604167
21 7P9 0.42029 0.625
22 CD4 0.405405 0.659574
23 CDL 0.4 0.617021
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W3Y; Ligand: PVC; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 1w3y.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3DM0 GLC GLC 0.02833 0.4144 1.8732
2 4IFP MAL 0.0254 0.41693 2.7897
3 1HMU ASG GCD 0.00000001087 0.45993 32.8571
4 2E22 MAN 0.0000004297 0.41127 42.6813
Feedback