-->
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 (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 = 0.5 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
Ligand no: 1; Ligand: MET ASN TRP ASN ILE; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 MET ASN TRP ASN ILE 1 1
2 ASP TRP ASN 0.697674 0.918367
3 GLU ASP ASN ASP TRP ASN 0.697674 0.918367
4 ASP TRP GLU ILE VAL 0.621359 0.901961
5 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.609524 0.886792
6 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.540541 0.692308
7 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.536 0.907407
8 LYS TRP LYS 0.520408 0.714286
9 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.518797 0.765625
10 ALA SER ASN GLU ASN TRP GLU THR MET 0.512397 0.786885
11 MET ASN GLU ASN ILE 0.5 0.78
12 LYS TRP 0.5 0.709091
13 SER PRO LEU ASP SER LEU TRP TRP ILE 0.496183 0.705882
14 MET ASP TRP ASN MET HIS ALA ALA 0.496063 0.827586
15 GLU ASN ASP LYS TRP ALA SER 0.495935 0.793103
16 ASP GLU ASP LYS TRP ASP ASP PHE 0.486957 0.767857
17 ACE GLU TRP TRP TRP 0.484848 0.773585
18 ALA LEU ASP LYS TRP ASP 0.482456 0.821429
19 PCA ASN TRP 0.480769 0.830189
20 ACE ASN TRP GLU THR PHE 0.478992 0.854545
21 ARG LEU TRP SER 0.477876 0.671875
22 ILE ASP TRP PHE ASP GLY LYS ASP 0.472868 0.824561
23 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.470588 0.816667
24 GLU LEU ASP LYS TRP ALA ASN 0.468254 0.857143
25 SER TRP PHE GLN THR ASP LEU 0.465116 0.810345
26 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.463768 0.727273
27 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.462687 0.783333
28 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.461538 0.75
29 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.456 0.707692
30 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.455882 0.854545
31 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.45045 0.763636
32 SER LEU LEU MET TRP ILE THR GLN LEU 0.450382 0.774194
33 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.449664 0.753846
34 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.449612 0.79661
35 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.449275 0.875
36 GLU ALA ASP LYS TRP GLN SER 0.448819 0.745763
37 SER LEU LEU MET TRP ILE THR GLN CYS 0.447761 0.774194
38 SER LEU LEU MET TRP ILE THR GLN SER 0.44697 0.774194
39 GLU GLN ASP LYS TRP ALA SER 0.445312 0.745763
40 ILE ASP TRP PHE ASP GLY LYS GLU 0.444444 0.824561
41 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.443709 0.705882
42 SER LEU LEU MET TRP ILE THR GLN ALA 0.443609 0.774194
43 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.442623 0.775862
44 GLU LEU ASP HOX TRP ALA SER 0.44186 0.779661
45 TYR TRP ALA ALA ALA ALA 0.441441 0.759259
46 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.441176 0.783333
47 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.44 0.714286
48 GLU LEU ASP HIS TRP ALA SER 0.438462 0.810345
49 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.438356 0.691176
50 TRP GLU GLU LEU 0.438095 0.846154
51 PRO ALA TRP ASP GLU THR ASN LEU 0.437956 0.786885
52 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.4375 0.695652
53 SER SER VAL ILE GLY VAL TRP TYR LEU 0.437037 0.8
54 TYR GLU TRP 0.435185 0.745455
55 VAL ASP SER LYS ASN THR SER SER TRP 0.435115 0.783333
56 ILE ASP TRP PHE GLU GLY LYS GLU 0.433824 0.793103
57 ASN GLN DPR TRP GLN 0.432 0.677419
58 ASN ASP TRP LEU LEU PRO SER TYR 0.431507 0.676056
59 GM6 0.431373 0.655738
60 GLU LEU ASP ORN TRP ALA SER 0.429688 0.793103
61 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.428571 0.803571
62 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.427586 0.705882
63 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.427536 0.8
64 ILE ASN PHE ASP PHE ASN THR ILE 0.427273 0.811321
65 GLU LEU ASP LYS TRP ALA SER 0.426357 0.779661
66 GLU LEU ASP LYS TRP ALA GLY 0.425197 0.789474
67 ALA LEU ASP LYS TRP ALA SER 0.424 0.779661
68 TRP GLY 0.423913 0.735849
69 SER TRP PHE PRO 0.423729 0.626866
70 ASP PHE GLU GLU ILE 0.423077 0.745098
71 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.423077 0.685714
72 R38 0.421053 0.716981
73 R59 0.421053 0.716981
74 TRP GLU TYR ILE PRO ASN VAL 0.42069 0.705882
75 THR SER THR THR SER VAL ALA SER SER TRP 0.420168 0.803571
76 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.417722 0.653333
77 SER SER VAL VAL GLY VAL TRP TYR LEU 0.413534 0.783333
78 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.413534 0.703125
79 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.412162 0.790323
80 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.412162 0.720588
81 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.411765 0.685714
82 ACE TRP HIS THR ALA NH2 NH2 0.410256 0.8
83 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.410072 0.676923
84 PCA GLN TRP 0.409091 0.759259
85 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.408805 0.662162
86 ALA VAL PRO TRP 0.408696 0.666667
87 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.407407 0.636364
88 GLU LEU ASP NRG TRP ALA SER 0.407143 0.621622
89 SER ARG TYR TRP ALA ILE ARG THR ARG 0.406897 0.691176
90 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.40458 0.661538
91 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.404412 0.810345
92 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.404255 0.8
93 SER LEU LEU MET TRP ILE THR GLN VAL 0.402878 0.758065
94 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.40146 0.692308
95 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.40146 0.79661
96 GLN GLU GLU TRP SEP THR VAL MET 0.40146 0.681159
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback