Receptor
PDB id Resolution Class Description Source Keywords
4WKE 1.62 Å EC: 3.4.24.82 CRYSTAL STRUCTURE OF HUMAN ADAMTS-4 IN COMPLEX WITH INHIBITO CHLORO-N-{[(4R)-2,5-DIOXO-4-(1,3-THIAZOL-2-YL)IMIDAZOLIDIN-Y L]METHYL}-1-BENZOFURAN-2-CARBOXAMIDE (COMPOUND 10) HOMO SAPIENS METALLOPROTEASE OSTEOARTHRITIS INHIBITOR
Ref.: IDENTIFICATION OF POTENT AND SELECTIVE HYDANTOIN IN OF AGGRECANASE-1 AND AGGRECANASE-2 THAT ARE EFFICAC BOTH CHEMICAL AND SURGICAL MODELS OF OSTEOARTHRITIS J.MED.CHEM. V. 57 10476 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PU A:508;
Valid;
none;
ic50 = 8 nM
390.801 C16 H11 Cl N4 O4 S c1cc2...
EDO A:507;
A:506;
A:505;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CA A:502;
A:503;
A:504;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
ZN A:501;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WKI 1.6 Å EC: 3.4.24.82 CRYSTAL STRUCTURE OF HUMAN ADAMTS-4 IN COMPLEX WITH INHIBITO CHLORO-N-{[(4S)-4-(1-METHYL-1H-IMIDAZOL-2-YL)-2,5-DIOXOIMID4 -YL]METHYL}-1-BENZOFURAN-2-CARBOXAMIDE (COMPOUND 11) HOMO SAPIENS METALLOPROTEASE OSTEOARTHRITIS INHIBITOR
Ref.: IDENTIFICATION OF POTENT AND SELECTIVE HYDANTOIN IN OF AGGRECANASE-1 AND AGGRECANASE-2 THAT ARE EFFICAC BOTH CHEMICAL AND SURGICAL MODELS OF OSTEOARTHRITIS J.MED.CHEM. V. 57 10476 2014
Members (3)
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....
70% Homology Family (3)
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....
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: 3PU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3PU 1 1
2 3PW 0.632184 0.813333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WKI; Ligand: 3PW; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 4wki.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2FV5 541 35.249
2 4DD8 BAT 43.75
3 4DD8 BAT 43.75
4 1KUK PCA LYS TRP 43.8424
5 1YP1 LYS ASN LEU 45.5446
6 1ATL 0QI 49.0099
7 1ATL 0QI 49.0099
8 1ATL 0QI 49.0099
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