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
544.589 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 TRP ASN ILE; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 MET ASN TRP ASN ILE 1 1
2 GLU ASP ASN ASP TRP ASN 0.670588 0.918367
3 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.601942 0.886792
4 ASP TRP ASN 0.582418 0.918367
5 ASP TRP GLU ILE VAL 0.542056 0.901961
6 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.52381 0.76
7 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.508929 0.692308
8 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.507937 0.907407
9 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.503759 0.765625
10 MET ASN GLU ASN ILE 0.5 0.78
11 ALA SER ASN GLU ASN TRP GLU THR MET 0.495868 0.786885
12 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.488 0.712121
13 ASP ASN TRP GLN ASN GLY THR SER 0.487805 0.793103
14 ACE ASN TRP GLU THR PHE 0.487179 0.854545
15 ASP GLU ASP LYS TRP ASP ASP PHE 0.482456 0.767857
16 SER PRO LEU ASP SER LEU TRP TRP ILE 0.480916 0.705882
17 ACE GLU TRP TRP TRP 0.479592 0.773585
18 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.477477 0.849057
19 PCA ASN TRP 0.475728 0.830189
20 LYS TRP LYS 0.47 0.714286
21 MET ASP TRP ASN MET HIS ALA ALA 0.46875 0.827586
22 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.46789 0.763636
23 GLU ASN ASP LYS TRP ALA SER 0.467742 0.793103
24 TRP GLY 0.465909 0.735849
25 LYS TRP 0.463158 0.690909
26 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.459854 0.75
27 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.454545 0.854545
28 ALA LEU ASP LYS TRP ASP 0.452174 0.821429
29 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.449275 0.727273
30 ARG LEU TRP SER 0.447368 0.671875
31 PRO ALA TRP ASP GLU THR ASN LEU 0.444444 0.786885
32 GLU LEU ASP LYS TRP ALA ASN 0.440945 0.857143
33 GM6 0.44 0.655738
34 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.438017 0.775862
35 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.4375 0.75
36 ILE ASP TRP PHE ASP GLY LYS ASP 0.435115 0.824561
37 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.434783 0.816667
38 R38 0.430108 0.716981
39 R59 0.430108 0.716981
40 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.428571 0.707692
41 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.426471 0.783333
42 GLU LEU ASP HIS TRP ALA SER 0.423077 0.810345
43 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.423077 0.79661
44 GLU ALA ASP LYS TRP GLN SER 0.421875 0.745763
45 ILE ASP TRP PHE ASP GLY LYS GLU 0.419118 0.824561
46 GLU GLN ASP LYS TRP ALA SER 0.418605 0.745763
47 SER LEU LEU MET TRP ILE THR GLN ALA 0.41791 0.774194
48 ACE TRP HIS THR ALA NH2 NH2 0.417391 0.8
49 TYR GLU TRP 0.416667 0.745455
50 GLU LEU ASP HOX TRP ALA SER 0.415385 0.779661
51 ALA TRP VAL ILE PRO ALA 0.415254 0.65625
52 LTN 0.414634 0.653061
53 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.413793 0.705882
54 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.413793 0.695652
55 SER LEU LEU MET TRP ILE THR GLN LEU 0.413534 0.774194
56 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.412698 0.714286
57 SER LEU LEU MET TRP ILE THR GLN CYS 0.411765 0.774194
58 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.411765 0.705882
59 SER SER VAL ILE GLY VAL TRP TYR LEU 0.411765 0.8
60 SER LEU LEU MET TRP ILE THR GLN SER 0.410448 0.774194
61 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.409836 0.704918
62 VAL ASP SER LYS ASN THR SER SER TRP 0.409091 0.783333
63 ILE ASN PHE ASP PHE ASN THR ILE 0.409091 0.811321
64 ILE ASP TRP PHE GLU GLY LYS GLU 0.408759 0.793103
65 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.408163 0.790323
66 ALA LEU ASP LYS TRP ALA SER 0.408 0.779661
67 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.405797 0.783333
68 TRP GLU GLU LEU 0.40566 0.846154
69 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.405405 0.691176
70 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.405063 0.653333
71 PCA GLN TRP 0.40367 0.759259
72 GLU LEU ASP ORN TRP ALA SER 0.403101 0.793103
73 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.402685 0.691176
74 MET ASN TYR ASP ILE 0.402062 0.716981
75 TRP 0.4 0.62
76 DTR 0.4 0.62
77 GLN GLU GLU TRP SEP THR VAL MET 0.4 0.681159
78 GLU LEU ASP LYS TRP ALA SER 0.4 0.779661
79 FME ASP VAL GLU ALA TRP LEU 0.4 0.77193
Similar Ligands (3D)
Ligand no: 1; Ligand: MET ASN TRP 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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