Receptor
PDB id Resolution Class Description Source Keywords
1XXV 2.5 Å EC: 3.1.3.48 YERSINIA YOPH (RESIDUES 163-468) BINDS PHOSPHONODIFLUOROMETH CONTAINING HEXAPEPTIDE AT TWO SITES YERSINIA ENTEROCOLITICA CATALYTIC DOMAIN PHOSPHOTYROSINE-BINDING SITES SUBSTRATE THYDROLASE
Ref.: TWO SUBSTRATE-TARGETING SITES IN THE YERSINIA PROTE TYROSINE PHOSPHATASE CO-OPERATE TO PROMOTE BACTERIA VIRULENCE MOL.MICROBIOL. V. 55 1346 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ASP ALA ASP GLU FTY LEU NH2 C:103;
D:1;
E:103;
F:1;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
833.692 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: ACE ASP ALA ASP GLU FTY LEU NH2; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ASP ALA ASP GLU FTY LEU NH2 1 1
2 ASP ALA ASP GLU FTY LEU NH2 0.818182 1
3 ASP ALA ASP GLU TYR LEU 0.535714 0.745455
4 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.466165 0.66129
5 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.460938 0.683333
6 LEU ASP GLU PTR VAL ALA THR ARG 0.448276 0.854545
7 ASP ALA ASP GLU GLU ASP PHE 0.4375 0.75
8 ACE VAL PHE PHE ALA GLU ASP NH2 0.435897 0.716981
9 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.435115 0.839286
10 THR ASN GLU PHE ALA PHE 0.433628 0.654545
11 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.423611 0.824561
12 GLU LEU ASP LYS TYR ALA SER 0.412214 0.66129
13 ASP PHE GLU ASP TYR GLU PHE ASP 0.404959 0.633333
14 THR ASN GLU TYR TYR VAL 0.403509 0.661017
15 ACE FTY GLU DIP 0.403361 0.746032
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE 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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