Receptor
PDB id Resolution Class Description Source Keywords
1XQW 2 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF F1-MUTANT S105A COMPLEX WITH PHE-LEU THERMOPLASMA ACIDOPHILUM ALPHA-BETA HYDROLASE CAGED ACTIVE SITE CATALYTIC TRIAD NUCLEOPHILE
Ref.: X-RAY SNAPSHOTS OF PEPTIDE PROCESSING IN MUTANTS OF TRICORN-INTERACTING FACTOR F1 FROM THERMOPLASMA ACIDOPHILUM J.BIOL.CHEM. V. 280 33387 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHE LEU A:300;
A:302;
Valid;
Valid;
none;
none;
submit data
277.344 n/a O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XRO 1.8 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF ACTIVE SITE F1-MUTANT E213Q SOAKED WITH PEPTIDE PHE-LEU THERMOPLASMA ACIDOPHILUM ALPHA-BETA HYDROLASE CAGED ACTIVE SITE SUBSTRATE RECOGNITION HYDROGEN BONDED NETWORK PEPTIDE CLEAVAGE
Ref.: X-RAY SNAPSHOTS OF PEPTIDE PROCESSING IN MUTANTS OF TRICORN-INTERACTING FACTOR F1 FROM THERMOPLASMA ACIDOPHILUM J.BIOL.CHEM. V. 280 33387 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1XQX - PCS C10 H12 Cl N O c1ccc(cc1)....
2 1XQW - PHE LEU n/a n/a
3 1XRP - PRO LEU GLY GLY n/a n/a
4 1XRR - PRO C5 H9 N O2 C1C[C@H](N....
5 1XRO - LEU C6 H13 N O2 CC(C)C[C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHE LEU; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE LEU 1 1
2 PHE ALA 0.648148 0.909091
3 ALA LEU ASP LEU PHE 0.552239 0.891892
4 ALA PHE 0.54386 0.878788
5 ACE LEU PHE 0.52381 0.888889
6 ASP PHE 0.508197 0.805556
7 BES 0.484848 0.756098
8 ALA LEU 0.480769 0.878788
9 NFA 0.470588 0.69697
10 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.452381 0.75
11 LEU SER PRO ASP SER PHE LEU ASN ASP 0.444444 0.738095
12 PHE 0.425926 0.617647
13 DPN 0.425926 0.617647
14 ACE SER LEU ASN PHE 0.425 0.717391
15 GLU THR LEU GLU ASP SER VAL PHE 0.423077 0.727273
16 0FG 0.421053 0.630435
17 PHE ALA GLN 0.410959 0.810811
18 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.405797 0.769231
19 TYR GLY GLY PHE LEU 0.404494 0.673469
20 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.4 0.625
21 ACE LEU PHE PHE GLK CF0 GLU 0.4 0.727273
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE LEU; Similar ligands found: 1
No: Ligand Similarity coefficient
1 KKA 0.8590
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XRO; Ligand: LEU; 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: 1xro.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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