Receptor
PDB id Resolution Class Description Source Keywords
2BRP 2 Å EC: 4.2.2.1 CRYSTAL STRUCTURE OF S. PNEUMONIAE HYALURONATE LYASE IN COMP W249B STREPTOCOCCUS PNEUMONIAE (ALFA5/ALFA5) BARREL LYASE PEPTIDOGLYCAN-ANCHOR
Ref.: DESIGN OF NEW BENZOXAZOLE-2-THIONE-DERIVED INHIBITO STREPTOCOCCUS PNEUMONIAE HYALURONAN LYASE: STRUCTUR COMPLEX WITH A 2-PHENYLINDOLE. GLYCOBIOLOGY V. 16 757 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIE A:1000;
 Valid;
 none;
 ic50 > 100 uM
523.665 C24 H33 N3 O6 S2 CCCCC...
SO4 A:1200;
A:1201;
A:1202;
A:1203;
A:1204;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
XLS A:1100;
A:1101;
A:1102;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
150.13 C5 H10 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: SIE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SIE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: SIE; 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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