Receptor
PDB id Resolution Class Description Source Keywords
1OJP 1.9 Å EC: 4.2.2.1 SPECIFICITY AND MECHANISM OF STREPTOCOCCUS PNEUMONIAE HYALURONATE LYASE: COMPLEX WITH 6-SULPHATED CHONDROITIN D ISACCHARIDE STREPTOCOCCUS PNEUMONIAE LYASE PROTEIN-CARBOHYDRATE COMPLEX
Ref.: STRUCTURES OF STREPTOCOCCUS PNEUMONIAE HYALURONATE LYASE IN COMPLEX WITH CHONDROITIN AND CHONDROITIN SULFATE DISACCHARIDES: INSIGHTS INTO SPECIFICITY AND MECHANISM OF ACTION J.BIOL.CHEM. V. 278 50596 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GCD NG6 A:900;
Valid;
none;
submit data
457.365 n/a S(=O)...
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...
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: GCD NG6; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 GCD NG6 1 1
2 NG6 GCD 1 1
3 GCD NGA 0.746667 0.75
4 NGA GCD 0.746667 0.75
5 GAD NDG 0.746667 0.75
6 NAG GAD 0.746667 0.75
7 GCD 8EX 0.710843 0.953125
8 GCD ASG 0.635294 0.953125
9 NGK GCD 0.635294 0.953125
10 UCD 0.585366 0.734375
11 ASG BDP ASG GCD 0.495413 0.910448
12 L42 0.473118 0.923077
13 HS2 0.444444 0.71875
14 H1S 0.443299 0.880597
15 G6S NAG 0.43956 0.923077
16 ASG BDP GCD NG6 0.423729 0.897059
17 NAG A2G GAL 0.421053 0.656716
18 GAL A2G 0.416667 0.661538
19 GAL NGA 0.416667 0.661538
20 A2G GAL 0.416667 0.661538
21 NAG BDP 0.404494 0.71875
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 37 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback