Receptor
PDB id Resolution Class Description Source Keywords
3IQI 1.7 Å EC: 2.5.1.47 STRUCTURE OF O-ACETYLSERINE SULFHYDRYLASE IN COMPLEX WITH PEPTIDE MNENI HAEMOPHILUS INFLUENZAE PROTEIN-PEPTIDE COMPLEX ALLOSTERIC ENZYME AMINO-ACID BIOSYNTHESIS CYSTEINE BIOSYNTHESIS PYRIDOXAL PHOSPHATE TRANSFERASE
Ref.: DESIGN OF O-ACETYLSERINE SULFHYDRYLASE INHIBITORS BY MIMICKING NATURE. J.MED.CHEM. V. 53 345 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET ASN GLU ASN ILE P:264;
Valid;
none;
Kd = 38.7 uM
487.49 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y7L 1.55 Å EC: 2.5.1.47 O-ACETYLSERINE SULFHYDRYLASE COMPLEX HAEMOPHILUS INFLUENZAE X-RAY CRYSTALLOGRAPHY; SULFHYDRYLASE TRANSFERASE
Ref.: THE ACTIVE SITE OF O-ACETYLSERINE SULFHYDRYLASE IS THE ANCHOR POINT FOR BIENZYME COMPLEX FORMATION WITH SERINE ACETYLTRANSFERASE. J.BACTERIOL. V. 187 3201 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
5 4LMB Kd = 186 uM CYS CYS n/a n/a
6 1D6S Kd = 78 uM MET PLP n/a n/a
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1Y7L Ki = 130 nM GLY ILE ASP ASP GLY MET ASN LEU ASN ILE n/a n/a
2 3IQG Kd = 24.9 uM MET ASN TRP ASN ILE n/a n/a
3 3IQH Kd = 25.8 uM MET ASN TYR ASP ILE n/a n/a
4 3IQI Kd = 38.7 uM MET ASN GLU ASN ILE n/a n/a
5 4LMB Kd = 186 uM CYS CYS n/a n/a
6 5I7A Kd = 0.32 uM 68Q C14 H10 Cl2 N2 O3 c1cc(cc(c1....
7 5I7R Kd = 1.7 uM 68W C20 H16 N2 O3 c1ccc(cc1)....
8 5I7O Kd = 3.4 uM S16 C14 H11 Cl N2 O3 c1cc(cc(c1....
9 5I6D Kd = 8 uM AU6 C15 H14 N2 O3 Cc1ccc(cc1....
10 5IW8 Kd = 2.2 uM 6EC C20 H16 N2 O4 c1ccc(cc1)....
11 3X44 - PUS C12 H17 N4 O9 P Cc1c(c(c(c....
12 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
13 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
14 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
15 5D85 - P1T C11 H15 N2 O7 P Cc1c(c(c(c....
16 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
17 4JBN - SER PRO SER ILE n/a n/a
18 4JBL Kd = 0.5 mM MET C5 H11 N O2 S CSCC[C@@H]....
19 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
20 1D6S Kd = 78 uM MET PLP n/a n/a
21 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MET ASN GLU ASN ILE; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 MET ASN GLU ASN ILE 1 1
2 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.686567 0.926829
3 ASP PHE GLU GLU ILE 0.554217 0.795455
4 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.541667 0.8
5 ASP GLU THR ASN LEU 0.536585 0.886364
6 THR ASN GLU TYR TYR VAL 0.517647 0.72
7 MET ASN TRP ASN ILE 0.516854 0.78
8 ACE 1PA GLU GLU ILE 0.488095 0.755556
9 VAL ASN ASP ILE PHE GLU ALA ILE 0.480769 0.909091
10 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.478261 0.833333
11 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.473684 0.8
12 GLU GLU ILE ASP VAL VAL SER VAL 0.472527 0.787234
13 THR ASN GLU TYR LYS VAL 0.463158 0.692308
14 ALA SER ASN GLU ASN ILE GLU THR MET 0.459184 0.784314
15 MET ASN TYR ASP ILE 0.45679 0.723404
16 ALA GLU ASP ASP VAL GLU 0.455696 0.833333
17 THR ASN GLU PHE ALA PHE 0.455556 0.755556
18 PHE GLU ALA ASN GLY ASN LEU ILE 0.449541 0.833333
19 SER LEU LYS ILE ASP ASN GLU ASP 0.428571 0.816327
20 SER PRO SER ILE 0.428571 0.733333
21 ALA SER ASN GLU ASN MET GLU THR MET 0.425532 0.764706
22 THR ASN GLU PHE TYR PHE 0.423913 0.693878
23 ALA SER ASN GLU ASP MET GLU THR MET 0.42268 0.764706
24 SER ILE ILE ASN PHE GLU LYS LEU 0.422018 0.75
25 GLU ILE ILE ASN PHE GLU LYS LEU 0.422018 0.77551
26 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.421569 0.770833
27 LYS GLU LYS 0.418919 0.666667
28 ASP TRP GLU ILE VAL 0.417476 0.705882
29 ILE GLN GLN SER ILE GLU ARG ILE 0.415842 0.685185
30 ARG GLU ASP GLN GLU THR ALA VAL 0.414894 0.8
31 ALA ILE GLU THR ASA 0.413793 0.860465
32 MET GLU ASP TPO GLN ALA ILE ASP 0.412844 0.678571
33 ALA SER ASN GLU ASN ALA GLU THR MET 0.41 0.764706
34 ILE GLU ILE 0.407895 0.85
35 ARG ABA GLN ILE PHE ALA ASN ILE 0.405405 0.808511
36 ASP PHE SER ILE 0.404494 0.729167
37 ILE ASN PHE ASP PHE ASN THR ILE 0.40404 0.8125
38 PRO THR SER SER GLU GLN ILE 0.4 0.690909
Similar Binding Sites (Proteins are less than 50% similar to leader)
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