Receptor
PDB id Resolution Class Description Source Keywords
1QJI 2.14 Å EC: 3.4.24.21 STRUCTURE OF ASTACIN WITH A TRANSITION-STATE ANALOGUE INHIBI ASTACUS FLUVIATILIS HYDROLASE(METALLOPROTEINASE) ASTACINS METZINCINS
Ref.: STRUCTURE OF ASTACIN WITH A TRANSITION-STATE ANALOG INHIBITOR NAT.STRUCT.BIOL. V. 3 671 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PKF A:1202;
Valid;
none;
Ki = 14 uM
743.807 C36 H52 N6 O9 P C[C@@...
ZN A:1201;
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
1QJI 2.14 Å EC: 3.4.24.21 STRUCTURE OF ASTACIN WITH A TRANSITION-STATE ANALOGUE INHIBI ASTACUS FLUVIATILIS HYDROLASE(METALLOPROTEINASE) ASTACINS METZINCINS
Ref.: STRUCTURE OF ASTACIN WITH A TRANSITION-STATE ANALOG INHIBITOR NAT.STRUCT.BIOL. V. 3 671 1996
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QJJ - PRO LEU GLY HOA n/a n/a
2 1QJI Ki = 14 uM PKF C36 H52 N6 O9 P C[C@@H](C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QJJ - PRO LEU GLY HOA n/a n/a
2 1QJI Ki = 14 uM PKF C36 H52 N6 O9 P C[C@@H](C(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QJJ - PRO LEU GLY HOA n/a n/a
2 1QJI Ki = 14 uM PKF C36 H52 N6 O9 P C[C@@H](C(....
3 6BTO - E8P C24 H33 N3 O6 CCCCC[C@H]....
4 6BSM ic50 = 160 nM E7D C20 H29 N3 O6 CCCCC[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PKF; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PKF 1 1
2 PRO PHQ PHE 0.482456 0.728571
3 MAA LYS PRO PHE 0.410448 0.728571
4 GLY SER ASP PRO PHE LYS 0.407143 0.716216
5 LEU SER SER PRO VAL THR LYS SER PHE 0.406452 0.710526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QJI; Ligand: PKF; 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: 1qji.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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