Receptor
PDB id Resolution Class Description Source Keywords
3IQG 1.9 Å EC: 2.5.1.47 STRUCTURE OF O-ACETYLSERINE SULFHYDRYLASE IN COMPLEX WITH PEPTIDE MNWNI 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 TRP ASN ILE P:264;
Valid;
none;
Kd = 24.9 uM
545.597 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 TRP ASN ILE; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 MET ASN TRP ASN ILE 1 1
2 ASP TRP ASN 0.662791 0.918367
3 GLU ASP ASN ASP TRP ASN 0.662791 0.918367
4 ASP TRP GLU ILE VAL 0.617647 0.882353
5 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.596154 0.886792
6 LYS TRP LYS 0.56044 0.709091
7 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.548387 0.907407
8 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.534884 0.76
9 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.53211 0.692308
10 ASP ASN TRP GLN ASN GLY THR SER 0.525 0.793103
11 MET ASN GLU ASN ILE 0.516854 0.78
12 GLU ASN ASP LYS TRP ALA SER 0.512821 0.793103
13 SER PRO LEU ASP SER LEU TRP TRP ILE 0.503876 0.691176
14 ASP GLU ASP LYS TRP ASP ASP PHE 0.5 0.763636
15 ALA SER ASN GLU ASN TRP GLU THR MET 0.495868 0.786885
16 LYS TRP 0.494505 0.685185
17 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.492647 0.75
18 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.492188 0.75
19 MET ASP TRP ASN MET HIS ALA ALA 0.491935 0.827586
20 ALA LEU ASP LYS TRP ASP 0.486239 0.818182
21 GLU LEU ASP LYS TRP ALA ASN 0.483333 0.872727
22 PCA ASN TRP 0.480769 0.830189
23 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.480315 0.723077
24 ACE GLU TRP TRP TRP 0.474747 0.773585
25 ARG LEU TRP SER 0.472727 0.671875
26 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.465278 0.705882
27 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.465116 0.783333
28 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.462121 0.671642
29 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.459854 0.875
30 VAL ASP SER LYS ASN THR SER SER TRP 0.459677 0.783333
31 GLU GLN ASP LYS TRP ALA SER 0.459016 0.745763
32 GLU ALA ASP LYS TRP GLN SER 0.459016 0.745763
33 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.458904 0.753846
34 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.458647 0.854545
35 ILE ASP TRP PHE ASP GLY LYS ASP 0.456693 0.807018
36 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.452555 0.816667
37 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.452381 0.779661
38 SER SER VAL ILE GLY VAL TRP TYR LEU 0.451128 0.783333
39 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.45082 0.789474
40 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.45082 0.707692
41 SER LEU LEU MET TRP ILE THR GLN LEU 0.449612 0.774194
42 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.449541 0.745455
43 SER LEU LEU MET TRP ILE THR GLN VAL 0.44697 0.774194
44 TRP GLU GLU LEU 0.446602 0.826923
45 TYR TRP ALA ALA ALA ALA 0.445455 0.740741
46 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.445255 0.727273
47 SER LEU LEU MET TRP ILE THR GLN CYS 0.443609 0.774194
48 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.442748 0.783333
49 SER LEU LEU MET TRP ILE THR GLN SER 0.442748 0.774194
50 GLU LEU ASP HOX TRP ALA SER 0.440945 0.779661
51 ASP PHE SER ILE 0.44 0.703704
52 TRP GLU TYR ILE PRO ASN VAL 0.439716 0.705882
53 SER LEU LEU MET TRP ILE THR GLN ALA 0.439394 0.774194
54 ILE ASP TRP PHE ASP GLY LYS GLU 0.439394 0.807018
55 GLU LEU ASP LYS TRP ALA SER 0.439024 0.762712
56 GLU LEU ASP HIS TRP ALA SER 0.4375 0.793103
57 ALA LEU ASP LYS TRP ALA SER 0.436975 0.762712
58 ASP PHE GLU GLU ILE 0.436893 0.72549
59 GM6 0.435644 0.655738
60 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.434426 0.714286
61 GLU LEU ASP LYS TRP ALA GLY 0.434426 0.77193
62 GLU LEU ASP ORN TRP ALA SER 0.432 0.775862
63 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.429577 0.774194
64 ACE ASN TRP GLU THR PHE 0.428571 0.854545
65 ILE ASP TRP PHE GLU GLY LYS GLU 0.428571 0.775862
66 ACE TRP HIS THR ALA NH2 NH2 0.426087 0.781818
67 TYR GLU TRP 0.425926 0.727273
68 R59 0.425532 0.716981
69 R38 0.425532 0.716981
70 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.423841 0.685714
71 ILE ASN PHE ASP PHE ASN THR ILE 0.423423 0.811321
72 ASN ASP TRP LEU LEU PRO SER TYR 0.42069 0.676056
73 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.420635 0.703125
74 SER TRP PHE PRO 0.418803 0.61194
75 TRP GLY 0.417582 0.679245
76 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.416058 0.8
77 MET ASN TYR ASP ILE 0.412371 0.698113
78 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.412162 0.720588
79 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.410853 0.8
80 SER SER VAL VAL GLY VAL TRP TYR LEU 0.409091 0.766667
81 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.409091 0.779661
82 PCA GLN TRP 0.409091 0.759259
83 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.408805 0.636364
84 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.408759 0.676923
85 ALA LEU ASP LYS TRP GLN ASN 0.408696 0.8
86 SER ARG TYR TRP ALA ILE ARG THR ARG 0.408451 0.691176
87 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.407407 0.793103
88 GLU LEU GLU LYS TRP ALA SER 0.406504 0.716667
89 GLU LEU ASP NRG TRP ALA SER 0.405797 0.621622
90 ALA VAL PRO TRP 0.403509 0.634921
91 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.403101 0.646154
92 PCA LYS TRP 0.401786 0.701754
93 THR SER THR THR SER VAL ALA SER SER TRP 0.4 0.785714
94 ARG ABA GLN ILE PHE ALA ASN ILE 0.4 0.740741
Similar Binding Sites (Proteins are less than 50% similar to leader)
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