Receptor
PDB id Resolution Class Description Source Keywords
1OJM 1.78 Å EC: 4.2.2.1 SPECIFICITY AND MECHANISM OF STREPTOCOCCUS PNEUMONIAE HYALUR LYASE: COMPLEX WITH UNSULPHATED CHONDROITIN DISACCHARIDE 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...
NGA GCD B:1;
 Valid;
 none;
 submit data
n/a n/a
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: NGA GCD; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: NGA GCD; Similar ligands found: 25
No: Ligand Similarity coefficient
1 NGA GCD 1.0000
2 NAG GCD 0.9776
3 NAG GC4 0.9522
4 NAG GAD 0.9479
5 NGA GAL 0.9412
6 NDG GAD 0.9346
7 A2G GAL 0.9316
8 NAG BDP 0.9250
9 NAG GAL 0.9206
10 MGC GAL 0.9125
11 NOK GAL 0.9097
12 LOG GAL 0.9024
13 ASG GCD 0.9004
14 NG6 GCD 0.8950
15 NDG GCD 0.8828
16 NDG GAL 0.8812
17 NOY BGC 0.8771
18 NGA NAG 0.8758
19 ASG GC4 0.8728
20 BGC Z9D 0.8726
21 NGK GCD 0.8706
22 BGC GAL 0.8686
23 GAL NGT 0.8645
24 BGC BGC 0.8641
25 NGT GAL 0.8562
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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