Receptor
PDB id Resolution Class Description Source Keywords
4AIG 2 Å EC: 3.4.24.46 ADAMALYSIN II WITH PHOSPHONATE INHIBITOR CROTALUS ADAMANTEUS SNAKE VENOM METALLOENDOPEPTIDASE ZINC PROTEASE
Ref.: 2 ANGSTROM X-RAY STRUCTURE OF ADAMALYSIN II COMPLEXED WITH A PEPTIDE PHOSPHONATE INHIBITOR ADOPTING A RETRO-BINDING MODE. FEBS LETT. V. 418 319 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:250;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
FLX A:400;
Valid;
none;
ic50 = 0.3 uM
447.421 C21 H26 N3 O6 P CC(C)...
ZN A:999;
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
4AIG 2 Å EC: 3.4.24.46 ADAMALYSIN II WITH PHOSPHONATE INHIBITOR CROTALUS ADAMANTEUS SNAKE VENOM METALLOENDOPEPTIDASE ZINC PROTEASE
Ref.: 2 ANGSTROM X-RAY STRUCTURE OF ADAMALYSIN II COMPLEXED WITH A PEPTIDE PHOSPHONATE INHIBITOR ADOPTING A RETRO-BINDING MODE. FEBS LETT. V. 418 319 1997
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
3 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
4 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
5 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
6 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
7 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 FLX 1 1
2 PRO LEU PAT 0.509804 0.769231
3 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.432692 0.677966
4 0ZN 0.428571 0.655738
5 TRP GLU GLU LEU 0.409524 0.634921
6 ALA LEU ASP LYS TRP ASP 0.40678 0.602941
7 RDF 0.405172 0.820895
8 GM6 0.401961 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AIG; Ligand: FLX; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4aig.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 14.433
Pocket No.: 2; Query (leader) PDB : 4AIG; Ligand: FLX; 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: 4aig.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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