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
486.482 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 (20)
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 4IL5 - ILE C6 H13 N O2 CC[C@H](C)....
16 4JBN - SER PRO SER ILE n/a n/a
17 4JBL Kd = 0.54 mM MET C5 H11 N O2 S CSCC[C@@H]....
18 3BM5 Kd = 1.1 mM CYS C3 H7 N O2 S C([C@@H](C....
19 1D6S Kd = 78 uM MET PLP n/a n/a
20 3VC3 - C6P C11 H17 N2 O7 P S Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MET ASN GLU ASN ILE; Similar ligands found: 32
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 0.6875 0.926829
3 THR ASN GLU TYR TYR VAL 0.506024 0.74
4 MET ASN TRP ASN ILE 0.5 0.78
5 ACE 1PA GLU GLU ILE 0.47561 0.755556
6 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.47 0.8
7 ACE ILE GLU SER THR GLU ILE 0.46988 0.787234
8 ASP PHE GLU GLU ILE 0.465116 0.818182
9 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.456311 0.740741
10 MET ASN TYR ASP ILE 0.45 0.744681
11 VAL ASN ASP ILE PHE GLU ALA ILE 0.447619 0.909091
12 THR ASN GLU PHE ALA PHE 0.443182 0.777778
13 THR LEU ILE ASP LEU THR GLU LEU ILE 0.44086 0.863636
14 ALA SER ASN GLU ASN ILE GLU THR MET 0.438776 0.784314
15 THR ASN GLU TYR LYS VAL 0.4375 0.698113
16 ASP GLU 0.4375 0.775
17 ACE PTR GLU GLU ILE ACE 0.433333 0.654545
18 ALA GLU ASP ASP VAL GLU 0.43038 0.857143
19 SER PRO SER ILE 0.426471 0.755556
20 ILE GLN GLN SER ILE GLU ARG ILE 0.424242 0.685185
21 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.42 0.770833
22 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.413333 0.809524
23 THR ASN GLU PHE TYR PHE 0.411111 0.714286
24 ILE GLU ILE 0.410959 0.875
25 PRO THR SER SER GLU GLN ILE 0.408163 0.690909
26 ASP GLU THR ASN LEU 0.406593 0.886364
27 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.40625 0.816327
28 ACE VAL GLU ILE ASA 0.404762 0.853659
29 ALA SER ASN GLU ASN MET GLU THR MET 0.404255 0.764706
30 GLU GLU ILE ASP VAL VAL SER VAL 0.404255 0.808511
31 ARG GLU ASP GLN GLU THR ALA VAL 0.404255 0.8
32 ALA SER ASN GLU ASP MET GLU THR MET 0.402062 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: MET ASN GLU ASN ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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