Receptor
PDB id Resolution Class Description Source Keywords
3B8Z 1.4 Å EC: 3.4.24.- HIGH RESOLUTION CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF (AGGRECANASE-2) HOMO SAPIENS ALPHA/BETA HYDROLASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURE OF THE CATALYTIC ADAMTS-5 (AGGRECANASE-2). J.BIOL.CHEM. V. 283 1501 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
294 A:801;
B:801;
Valid;
Valid;
none;
none;
ic50 = 0.29 uM
445.41 C19 H18 F3 N O6 S c1cc(...
CA A:902;
A:903;
A:904;
B:902;
B:903;
B:904;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
ZN A:901;
B:901;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HY9 2.02 Å EC: 3.4.24.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COM AN AMINO-2-INDANOL COMPOUND HOMO SAPIENS ALPHA/BETA STRUCTURE CENTRAL FIVE STRANDED BETA-SHEET HYDR
Ref.: STRUCTURAL AND INHIBITION ANALYSIS REVEALS THE MECH SELECTIVITY OF A SERIES OF AGGRECANASE INHIBITORS J.BIOL.CHEM. V. 284 24185 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
2 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
3 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
4 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
5 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
2 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
3 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
4 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
5 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKE ic50 = 8 nM 3PU C16 H11 Cl N4 O4 S c1cc2c(cc1....
2 4WK7 ic50 = 74 nM 3PQ C13 H14 Cl N3 O4 C[C@]1(C(=....
3 4WKI ic50 = 5 nM 3PW C17 H14 Cl N5 O4 Cn1ccnc1[C....
4 3HY9 ic50 = 17 nM 098 C24 H29 N3 O5 c1ccc2c(c1....
5 3HYG ic50 = 93 nM 099 C20 H22 N2 O5 c1ccc2c(c1....
6 3B8Z ic50 = 0.29 uM 294 C19 H18 F3 N O6 S c1cc(ccc1C....
7 3HY7 ic50 = 106 nM 097 C15 H29 N3 O5 CC(C)C[C@H....
8 3LJT ic50 = 129 nM LA3 C27 H26 N2 O6 c1ccc2c(c1....
9 3Q2H ic50 = 0.69 nM QHF C23 H34 F N5 O5 S Cc1c(c(on1....
10 2JIH - 097 C15 H29 N3 O5 CC(C)C[C@H....
11 3Q2G ic50 = 3.5 nM QGF C23 H29 Cl2 F N4 O5 S C[C@@H](C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 294; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 294 1 1
2 CBP 0.43038 0.88
3 RS2 0.417722 0.876712
4 RS1 0.4125 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HY9; Ligand: 098; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3hy9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2FV5 541 43.4389
2 1BKC INN 43.8914
3 1KUK PCA LYS TRP 48.2759
Pocket No.: 2; Query (leader) PDB : 3HY9; Ligand: 098; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3hy9.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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