Receptor
PDB id Resolution Class Description Source Keywords
1QZ0 1.5 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF THE YERSINIA PESTIS PHOSPHATASE YOPH IN WITH A PHOSPHOTYROSYL MIMETIC-CONTAINING HEXAPEPTIDE YERSINIA PESTIS PHOSPHATASE PTPASE YOPH DEPHOSPHORYLASE HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: HIGH-RESOLUTION STRUCTURE OF THE YERSINIA PESTIS PR TYROSINE PHOSPHATASE YOPH IN COMPLEX WITH A PHOSPHO MIMETIC-CONTAINING HEXAPEPTIDE BIOCHEMISTRY V. 42 13113 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP ALA ASP GLU FTY LEU NH2 C:503;
D:601;
E:503;
F:601;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
834.7 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PA9 2 Å EC: 3.1.3.48 YERSINIA PROTEIN-TYROSINE PHOSPHATASE COMPLEXED WITH PNCS (Y PASTEURELLA X,PTPASE,YOP51DELTA162) (CATALYTIC DOMAIN, RESI4 68) MUTANT WITH CYS 235 REPLACED BY ARG (C235R) YERSINIA ENTEROCOLITICA HYDROLASE VIRULENCE
Ref.: CRYSTAL STRUCTURE OF THE YERSINIA PROTEIN-TYROSINE PHOSPHATASE YOPH COMPLEXED WITH A SPECIFIC SMALL MO INHIBITOR J.BIOL.CHEM. V. 278 33392 2003
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2YDU - 79W C11 H10 O4 S c1cc(cc(c1....
2 1XXV - ACE ASP ALA ASP GLU FTY LEU NH2 n/a n/a
3 4ZN5 - DVG C3 H10 O8 V2 C1[C@H]([O....
4 1PA9 Ki = 25 uM CSN C6 H5 N O7 S c1cc(c(cc1....
5 3U96 - CSN C6 H5 N O7 S c1cc(c(cc1....
6 4ZI4 - DVG C3 H10 O8 V2 C1[C@H]([O....
7 2Y2F - YI1 C14 H15 F2 N O4 P c1cc(cc(c1....
8 1QZ0 - ASP ALA ASP GLU FTY LEU NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP ALA ASP GLU FTY LEU NH2; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ALA ASP GLU FTY LEU NH2 1 1
2 ACE ASP ALA ASP GLU FTY LEU NH2 0.818182 1
3 ASP ALA ASP GLU TYR LEU 0.650485 0.745455
4 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.541667 0.683333
5 ASP PHE GLU ASP TYR GLU PHE ASP 0.486726 0.633333
6 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.460432 0.824561
7 ASP ALA ASP GLU GLU ASP PHE 0.458716 0.75
8 ASP ALA GLU PHE ARG HIS ASP 0.455285 0.633333
9 ASP GLU PTR GLU ASN VAL ASP 0.454545 0.810345
10 ASP SEP TYR GLU VAL LEU ASP LEU 0.445255 0.813559
11 ACE VAL PHE PHE ALA GLU ASP NH2 0.443478 0.716981
12 GLU LEU ASP LYS TYR ALA SER 0.440945 0.66129
13 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.4375 0.650794
14 ASP PHE GLU GLU ILE 0.432432 0.716981
15 ACE FTY GLU DIP 0.422414 0.746032
16 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.419118 0.66129
17 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.415385 0.666667
18 LEU GLU PHE GLN GLY 0.410256 0.678571
19 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.409091 0.839286
20 ASP GLU LEU GLU ILE LYS ALA TYR 0.407407 0.645161
21 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.40458 0.636364
22 VAL ASN ASP ILE PHE GLU ALA ILE 0.401515 0.759259
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP ALA ASP GLU FTY LEU NH2; 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 : 1PA9; Ligand: CSN; 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: 1pa9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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