Receptor
PDB id Resolution Class Description Source Keywords
2IFW 2.3 Å EC: 3.4.23.32 CRYSTAL STRUCTURE OF SCYTALIDO-GLUTAMIC PEPTIDASE WITH A TRA STATE ANALOG INHIBITOR SCYTALIDIUM LIGNICOLA ENZYME-INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMP
Ref.: CRYSTAL STRUCTURE OF SCYTALIDOGLUTAMIC PEPTIDASE WI FIRST POTENT INHIBITOR PROVIDES INSIGHTS INTO SUBST SPECIFICITY AND CATALYSIS. J.MOL.BIOL. V. 365 343 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PHE LYS PHE PSA LEU AAR C:501;
D:501;
 Valid;
Valid;
 none;
none;
 Ki = 0.12 nM
944.192 n/a O=C(N...
ACY A:398;
B:400;
 Invalid;
Invalid;
 none;
none;
 submit data
60.052 C2 H4 O2 CC(=O...
GOL A:416;
B:397;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IFW 2.3 Å EC: 3.4.23.32 CRYSTAL STRUCTURE OF SCYTALIDO-GLUTAMIC PEPTIDASE WITH A TRA STATE ANALOG INHIBITOR SCYTALIDIUM LIGNICOLA ENZYME-INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR COMP
Ref.: CRYSTAL STRUCTURE OF SCYTALIDOGLUTAMIC PEPTIDASE WI FIRST POTENT INHIBITOR PROVIDES INSIGHTS INTO SUBST SPECIFICITY AND CATALYSIS. J.MOL.BIOL. V. 365 343 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2IFR - ACE PHE LYS PHE TA2 ALA LEU ARG NH2 n/a n/a
2 2IFW Ki = 0.12 nM ACE PHE LYS PHE PSA LEU AAR n/a n/a
3 1S2K - TYR C9 H11 N O3 c1cc(ccc1C....
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 2IFR - ACE PHE LYS PHE TA2 ALA LEU ARG NH2 n/a n/a
2 2IFW Ki = 0.12 nM ACE PHE LYS PHE PSA LEU AAR n/a n/a
3 1S2K - TYR C9 H11 N O3 c1cc(ccc1C....
50% 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 2IFR - ACE PHE LYS PHE TA2 ALA LEU ARG NH2 n/a n/a
2 2IFW Ki = 0.12 nM ACE PHE LYS PHE PSA LEU AAR n/a n/a
3 1S2K - TYR C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE PHE LYS PHE PSA LEU AAR; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE LYS PHE PSA LEU AAR 1 1
2 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.468085 0.916667
3 THR PHE GLN ALA PSA LEU ARG GLU 0.447368 0.933333
4 ACE LEU PHE PHE GLK CF0 GLU 0.434783 0.683333
5 PHE LEU SER TYR LYS 0.434109 0.761905
6 PRO LEU GLU PSA ARG LEU 0.428571 0.873016
7 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.418919 0.857143
8 PHE LEU ALA TYR LYS 0.412214 0.725806
9 THR PHE LYS LYS THR ASN 0.409449 0.754098
10 PHE LEU GLU LYS 0.406504 0.711864
11 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.405405 0.698413
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PHE LYS PHE PSA LEU AAR; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IFW; Ligand: ACE PHE LYS PHE PSA LEU AAR; 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: 2ifw.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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