Receptor
PDB id Resolution Class Description Source Keywords
1LXK 1.53 Å EC: 4.2.2.1 STREPTOCOCCUS PNEUMONIAE HYALURONATE LYASE IN COMPLEX WITH TETRASACCHARIDE HYALURONAN SUBSTRATE STREPTOCOCCUS PNEUMONIAE PROTEIN-CARBOHYDRATE COMPLEX LYASE
Ref.: MECHANISM OF HYALURONAN DEGRADATION BY STREPTOCOCCU PNEUMONIAE HYALURONATE LYASE. STRUCTURES OF COMPLEX THE SUBSTRATE. J.BIOL.CHEM. V. 277 28287 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG BDP NAG BDP B:1;
 Valid;
 none;
 submit data
774.635 n/a O=C(N...
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: NAG BDP NAG BDP; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG BDP NAG BDP 1 1
2 NAG BDP 0.674699 0.886792
3 NAG BDP NAG BDP NAG BDP 0.603774 0.981132
4 NAG BDP NAG BDP NAG BDP NAG 0.58 0.943396
5 A2G GAL 0.494382 0.849057
6 NAG GC4 0.489583 0.851852
7 NAG FUC 0.483516 0.849057
8 ASG IDR ASG IDR 0.481818 0.720588
9 NAG GAD 0.464646 0.924528
10 A2G NAG 0.462366 0.90566
11 1GN ACY GAL 1GN BGC ACY GAL BGC 0.454545 0.90566
12 NAG GAL FUC 0.431373 0.867925
13 NAG GAL GLC NAG GLC RAM 0.422018 0.90566
14 AMU 0.413043 0.811321
15 NG6 BDP ASG GCD 0.410853 0.724638
16 GAL NGA A2G 0.405941 0.90566
17 BGC GAL NGA GAL 0.4 0.849057
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG BDP NAG BDP; 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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