Receptor
PDB id Resolution Class Description Source Keywords
1C82 1.7 Å EC: 4.2.2.1 MECHANISM OF HYALURONAN BINDING AND DEGRADATION: STRUCTURE O STREPTOCOCCUS PNEUMONIAE HYALURONATE LYASE IN COMPLEX WITH A CID DISACCHARIDE AT 1.7 A RESOLUTION STREPTOCOCCUS PNEUMONIAE PROTEIN-CARBOHYDRATE COMPLEX LYASE
Ref.: MECHANISM OF HYALURONAN BINDING AND DEGRADATION: ST OF STREPTOCOCCUS PNEUMONIAE HYALURONATE LYASE IN CO WITH HYALURONIC ACID DISACCHARIDE AT 1.7 A RESOLUTI J.MOL.BIOL. V. 299 885 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAC A:905;
A:907;
Invalid;
Invalid;
none;
none;
submit data
136.989 C2 H6 As O2 C[As]...
NA A:906;
A:908;
Invalid;
Invalid;
none;
none;
submit data
22.99 Na [Na+]
NAG GCD B:1;
C:1;
Valid;
Valid;
none;
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: NAG GCD; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GCD; Similar ligands found: 32
No: Ligand Similarity coefficient
1 NAG GCD 1.0000
2 NGA GCD 0.9776
3 NAG GC4 0.9774
4 NAG GAD 0.9650
5 NDG GAD 0.9580
6 NAG GAL 0.9574
7 NAG BDP 0.9403
8 NGA GAL 0.9259
9 NOK GAL 0.9217
10 GAL NOK 0.9217
11 LOG GAL 0.9208
12 A2G GAL 0.9091
13 BGC Z9D 0.8917
14 NOY BGC 0.8905
15 BGC BGC 0.8883
16 GLC GAL 0.8880
17 BGC GAL 0.8875
18 GAL GC2 0.8875
19 GAL NGT 0.8865
20 GCS GCS 0.8827
21 SHG BGC 0.8825
22 GAL NGA 0.8802
23 NDG GCD 0.8793
24 IFM BGC 0.8770
25 MGC GAL 0.8764
26 4WS GAL 0.8714
27 NG6 GCD 0.8695
28 BGC OXZ 0.8656
29 ASG GCD 0.8654
30 SGC BGC 0.8617
31 NGA NAG 0.8576
32 ABL 0.8571
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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