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
649.541 n/a [P+](...
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 (YOP51,PASTEURELLA X,PTPASE,YOP51DELTA162) (CATALYTIC D OMAIN, RESIDUES 163-468) MUTANT WITH CYS 235 REPLACED BY AR G (C235R) YERSINIA ENTEROCOLITICA HYDROLASE VIRULENCE
Ref.: CRYSTAL STRUCTURE OF THE YERSINIA PROTEIN-TYROSINE PHOSPHATASE YOPH COMPLEXED WITH A SPECIFIC SMALL MOLECULE 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 24 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 23 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 14 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
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 0.817204 0.98
3 LEU ASP GLU PTR VAL ALA THR ARG 0.534653 0.833333
4 ASP ALA ASP GLU TYR LEU 0.504762 0.722222
5 THR ASN GLU TYR TYR VAL 0.49 0.637931
6 ASP PHE GLU GLU ILE 0.475248 0.72549
7 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.457627 0.619048
8 THR ASN GLU TYR LYS VAL 0.445455 0.616667
9 ACE FTY GLU DIP 0.444444 0.737705
10 ASP PHE GLU ASP TYR GLU PHE ASP 0.440367 0.614035
11 LEU GLU PHE GLN GLY 0.439252 0.672727
12 THR ASN GLU PHE ALA PHE 0.438095 0.660377
13 SER ASP TYR GLN ARG LEU 0.433628 0.609375
14 ASP SEP TYR GLU VAL LEU ASP LEU 0.430769 0.793103
15 ACE ILE TYR GLU SER LEU 0.427273 0.633333
16 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.414634 0.851852
17 SEP GLN GLU TYR NH2 0.411215 0.7
18 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.407407 0.76
19 ASP ASP LEU TYR GLY 0.40566 0.655172
20 ACE VAL PHE PHE ALA GLU ASP NH2 0.405405 0.72549
21 LEU THR GLU PTR VAL ALA THR ARG 0.40367 0.789474
22 GLU GLU GLN GLU GLU TYR 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PA9; Ligand: CSN; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 1pa9.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PVS 7HP 0.02161 0.40594 None
2 3K7S R52 0.01312 0.40021 1.67598
3 2GZ3 NAP 0.01949 0.42229 1.76056
4 2GND MAN 0.01935 0.40166 2.38095
5 1P4V GLY 0.01892 0.40318 2.46479
6 5KQG 6VX 0.00005623 0.48481 2.80899
7 3PFD FDA 0.03112 0.40355 3.16901
8 1XTT U5P 0.009327 0.40136 3.24074
9 2Y9G LAT 0.007746 0.41786 3.33333
10 2Y9G LBT 0.007746 0.41786 3.33333
11 1YRO UDP 0.00853 0.41337 3.52113
12 1LLU NAD 0.02131 0.40776 3.52113
13 3P9Y N7P THR SEP PRO SER TYR SET 0.004819 0.4165 4.0404
14 4RKK GLC GLC GLC GLC GLC GLC 0.002939 0.42186 4.22535
15 3V0H I3P 0.000001943 0.52147 4.57746
16 3QCQ 3Q0 0.04569 0.4192 4.92958
17 1ZSQ PIB 0.0002427 0.48253 6.69014
18 1U26 IHS 0.00001387 0.5266 7.04225
19 2OZ5 7XY 0.0002907 0.4866 7.39437
20 1LQA NDP 0.02504 0.4043 7.74648
21 3O2Q PRO THR SEP PRO SER TYR 0.004445 0.42012 7.94393
22 4L2I FAD 0.006124 0.43551 9.5057
23 4L2I NAD 0.009242 0.43551 9.5057
24 1OHE ACE ALA SEP PRO 0.0000007615 0.53305 10.2113
25 4WOH 4NP 0.000003117 0.42835 12.0482
26 2IMG MLT 0.000000002955 0.56025 13.245
27 4KYQ FLC 0.00002651 0.51962 16.3462
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