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
278.352 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
Ligand no: 1; Ligand: PHE LEU; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE LEU 1 1
2 PHE ALA 0.641509 0.909091
3 PHE ALA GLN 0.569231 0.810811
4 ALA LEU ASP LEU PHE 0.560606 0.891892
5 ALA PHE 0.553571 0.878788
6 TYR GLY GLY PHE LEU 0.530864 0.673469
7 ASP PHE 0.516667 0.783784
8 TYR GLN PHE 0.493151 0.644444
9 LEU LEU LEU 0.491228 0.857143
10 ALA LEU 0.490196 0.878788
11 PHE LEU ALA TYR LYS 0.47191 0.673469
12 PHE LEU SER TYR LYS 0.47191 0.622642
13 TYR LEU PHE VAL GLN ARG ASP SER LYS GLU 0.470588 0.8
14 ACE PHE 0.464286 0.705882
15 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.463415 0.75
16 PHE GLY GLY 0.457627 0.666667
17 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.456522 0.702128
18 BES 0.447761 0.756098
19 LEU SER PRO ASP SER PHE LEU ASN ASP 0.444444 0.761905
20 GLY PHE 0.440678 0.736842
21 TYR ASP GLN ILE LEU 0.436782 0.733333
22 TYR GLN SER LYS LEU 0.436782 0.634615
23 TRP GLU GLU LEU 0.433735 0.702128
24 GLU THR LEU GLU ASP SER VAL PHE 0.428571 0.727273
25 LYS LEU LEU PHE 0.428571 0.738095
26 PHE LEU SER THR LYS 0.426966 0.653061
27 ACE SER LEU ASN PHE 0.4125 0.717391
28 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.411765 0.688889
29 GLU ASP LEU 0.409091 0.769231
30 PHE VAL PHE LEU GLU ILE NH2 0.40625 0.804878
31 ACE GLN LEU ALA LEU PHE 0.402439 0.846154
32 MET ASN TYR ASP ILE 0.4 0.744186
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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