Receptor
PDB id Resolution Class Description Source Keywords
2Q3C 2.1 Å EC: 2.5.1.47 2.1 A RESOLUTION CRYSTAL STRUCTURE OF O-ACETYLSERINE SULFHYD (OASS) HOLOENZYME FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEI NHIBITORY PEPTIDE DFSI MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PYRIDOXAL-5-prime -PHOSPHATE SULPHUR METABOLISM CYSTEINE BIOSYNTHESIS SAT PEPTIDE-INHIBITOR TRANSFERASE
Ref.: STRUCTURAL INSIGHTS INTO CATALYSIS AND INHIBITION O O-ACETYLSERINE SULFHYDRYLASE FROM MYCOBACTERIUM TUBERCULOSIS: CRYSTAL STRUCTURES OF THE ENZYME {ALPHA}-AMINOACRYLATE INTERMEDIATE AND AN ENZYME-IN COMPLEX. J.BIOL.CHEM. V. 282 23473
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP PHE SER ILE B:1;
 Valid;
 none;
 Ki = 5 uM
479.51 n/a O=C([...
MPD A:311;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZEI 2 Å EC: 2.5.1.47 STRUCTURE OF THE MYCOBACTERIUM TUBERCULOSIS O-ACETYLSERINE SULFHYDRYLASE (OASS) CYSK1 IN COMPLEX WITH A SMALL M OLECULE INHIBITOR MYCOBACTERIUM TUBERCULOSIS HYDROLASE INHIBITOR
Ref.: STRUCTURE-GUIDED DESIGN OF NOVEL THIAZOLIDINE INHIB O-ACETYL SERINE SULFHYDRYLASE FROM MYCOBACTERIUM TUBERCULOSIS. J.MED.CHEM. V. 56 6457 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
2 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
3 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2Q3D - PDA C11 H17 N2 O7 P Cc1c(c(c(c....
2 2Q3C Ki = 5 uM ASP PHE SER ILE n/a n/a
3 3ZEI ic50 = 0.103 uM AWH C20 H16 N2 O6 S CN1C(=O)/C....
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: ASP PHE SER ILE; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP PHE SER ILE 1 1
2 ASP PHE GLU GLU ILE 0.74359 0.787234
3 ILE ASN PHE ASP PHE ASN THR ILE 0.55914 0.82
4 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.528302 0.843137
5 GLU THR LEU GLU ASP SER VAL PHE 0.511628 0.933333
6 ASP PHE M3L THR ASP 0.5 0.672131
7 MET PHE SER ILE ASP ASN ILE LEU ALA 0.5 0.830189
8 SER PRO SER ILE 0.486111 0.886364
9 ASP PHE GLU ASP TYR GLU PHE ASP 0.479592 0.654545
10 GLU GLN TYR LYS PHE TYR SER VAL 0.472727 0.719298
11 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.465517 0.897959
12 CYS VAL PHE MET 0.462366 0.74
13 SER GLY ILE PHE LEU GLU THR SER 0.461538 0.916667
14 VAL ASN ASP ILE PHE GLU ALA ILE 0.459459 0.795918
15 TYR PHE SER SEP ASN 0.456311 0.677966
16 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.45614 0.745455
17 ACE 1PA GLU GLU ILE 0.455556 0.729167
18 LYS LEU PHE SER PHE GLY GLY 0.454545 0.823529
19 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.444444 0.745455
20 VAL GLN GLN GLU SER SER PHE VAL MET 0.444444 0.826923
21 ASP SER GLY PHE SER PHE GLY SER LYS 0.44186 0.770833
22 SER SER ILE GLU PHE ALA ARG LEU 0.441667 0.8
23 VAL VAL SER HIS PHE ASN ASP 0.441441 0.75
24 ALA ILE PHE GLN SER SER MET THR LYS 0.440678 0.8
25 ARG ABA VAL ILE PHE ALA ASN ILE 0.439655 0.714286
26 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.439024 0.741379
27 ARG ABA PHE ILE PHE ALA ASN ILE 0.438596 0.701754
28 ARG ABA GLN ILE PHE ALA ASN ILE 0.438596 0.816327
29 PHE LEU SER TYR LYS 0.438095 0.732143
30 ASP PHE THR CYS SER GLN ILE SER PRO 0.435897 0.727273
31 THR LYS ASN TYR LYS GLN PHE SER VAL 0.433628 0.736842
32 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.433333 0.661538
33 ARG ILE PHE SER 0.431373 0.722222
34 ASP ALA GLU PHE ARG HIS ASP 0.431193 0.685185
35 SER ILE ILE ASN PHE GLU LYS LEU 0.431034 0.862745
36 LYS VAL ILE THR PHE ILE ASP LEU 0.429825 0.843137
37 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.428571 0.728814
38 SER PHE ALA ASN GLY 0.427083 0.833333
39 ALA PHE THR SER 0.426966 0.866667
40 ILE MET ILE SER PHE 0.425743 0.82
41 ORT PHE 66N 0.425287 0.607843
42 ASP PHE ALA ASN THR PHE LEU PRO 0.425 0.621212
43 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.424242 0.833333
44 GLU PHE SER PRO 0.424242 0.633333
45 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.420168 0.646154
46 LEU ALA ILE TYR SER 0.42 0.8
47 CYS ASP PTR ALA ASN PHE LYS 0.419355 0.74
48 GLY ASN TYR SER PHE TYR ALA LEU 0.416667 0.796296
49 MET ASN TYR ASP ILE 0.41573 0.791667
50 CYS THR PHE LYS THR LYS THR ASN 0.415094 0.773585
51 CYS VAL ASN GLY SER CYS PHE THR VAL 0.413793 0.823529
52 ALA GLN PHE SER ALA SER ALA SER ARG 0.412844 0.777778
53 SER LEU PHE ASN THR VAL ALA THR LEU 0.412281 0.914894
54 ILE THR ASP GLN VAL PRO PHE SER VAL 0.412214 0.709677
55 ASP ARG VAL TYR 0.410526 0.745098
56 ILE MET ASP GLN VAL PRO PHE SER VAL 0.410448 0.676923
57 ALA PHE 0.407895 0.659091
58 THR PHE LYS LYS THR ASN 0.407767 0.788462
59 ASP PHE 0.405063 0.727273
60 SER GLU ILE GLU PHE ALA ARG LEU 0.404959 0.781818
61 SER ILE ILE GLN PHE GLU HIS LEU 0.404959 0.741379
62 ALA PHE THR 0.404762 0.755556
63 SER PRO ILE VAL PRO SER PHE ASP MET 0.40458 0.656716
64 LYS VAL LEU PHE LEU ASP GLY 0.40367 0.745098
65 SER ILE ILE GLY PHE GLU LYS LEU 0.403361 0.843137
66 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.403226 0.788462
67 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.403226 0.796296
68 HIS ILE PHE SER 0.401961 0.6
69 ACE VAL PHE PHE ALA GLU ASP NH2 0.401961 0.714286
70 GLU THR PHE TYR VAL ASP GLY 0.401786 0.745455
71 ACE SER LEU ASN PHE 0.4 0.914894
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP PHE SER ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZEI; Ligand: AWH; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 3zei.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 5B3A 0JO 45.8064
2 5B3A 0JO 45.8064
Pocket No.: 2; Query (leader) PDB : 3ZEI; Ligand: AWH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3zei.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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