Receptor
PDB id Resolution Class Description Source Keywords
1OJO 1.75 Å EC: 4.2.2.1 SPECIFICITY AND MECHANISM OF STREPTOCOCCUS PNEUMONIAE HYALUR LYASE: COMPLEX OF THE TYR408PHE MUTANT WITH 4-SULPHATED CHOD ISACCHARIDE STREPTOCOCCUS PNEUMONIAE LYASE PROTEIN-CARBOHYDRATE COMPLEX
Ref.: STRUCTURES OF STREPTOCOCCUS PNEUMONIAE HYALURONATE COMPLEX WITH CHONDROITIN AND CHONDROITIN SULFATE DISACCHARIDES: INSIGHTS INTO SPECIFICITY AND MECHAN ACTION J.BIOL.CHEM. V. 278 50596 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1200;
A:1201;
A:1202;
A:1203;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ASG GCD B:1;
 Valid;
 none;
 submit data
457.365 n/a S(=O)...
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: ASG GCD; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 ASG GCD 1 1
2 8EX GCD 0.7875 0.968254
3 ASG BDP ASG GCD 0.744681 0.953846
4 NAG GAD 0.692308 0.734375
5 NG6 GCD 0.635294 0.953125
6 ASG GC4 0.586207 0.9375
7 ASG IDR ASG IDR 0.515152 0.909091
8 GNS UAP 0.48913 0.880597
9 NDG GCD 0.483516 0.707692
10 MAG SGA FUC 0.474227 0.893939
11 NAG G6S 0.434783 0.907692
12 NAG FUC GAL 0.423913 0.636364
13 83Y BDP 83Y GCD 0.407407 0.71875
14 ASG 0.402439 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: ASG GCD; Similar ligands found: 3
No: Ligand Similarity coefficient
1 NGK GCD 0.9456
2 NGA GCD 0.9004
3 NAG GCD 0.8654
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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