Receptor
PDB id Resolution Class Description Source Keywords
1WUW 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BETA HORDOTHIONIN HORDEUM VULGARE CRAMBIN FOLD DIMER PLANT PROTEIN
Ref.: CRYSTAL STRUCTURE OF ALPHA-HORDOTHIONIN AT 1.9 ANGS RESOLUTION. FEBS LETT. V. 579 2301 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SER A:103;
B:105;
Valid;
Valid;
none;
none;
submit data
105.093 C3 H7 N O3 C([C@...
TSU A:101;
B:102;
Valid;
Valid;
none;
none;
submit data
172.202 C7 H8 O3 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WUW 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BETA HORDOTHIONIN HORDEUM VULGARE CRAMBIN FOLD DIMER PLANT PROTEIN
Ref.: CRYSTAL STRUCTURE OF ALPHA-HORDOTHIONIN AT 1.9 ANGS RESOLUTION. FEBS LETT. V. 579 2301 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 1WUW - TSU C7 H8 O3 S Cc1ccc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1WUW - TSU C7 H8 O3 S Cc1ccc(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1WUW - TSU C7 H8 O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SER; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 DSN 1 1
2 SER 1 1
3 CYS 0.65 0.84
4 DCY 0.65 0.84
5 ABA 0.6 0.692308
6 2RA 0.6 0.75
7 DBB 0.6 0.692308
8 HSE 0.590909 0.821429
9 C2N 0.571429 0.730769
10 ASP 0.545455 0.714286
11 ASN 0.545455 0.625
12 DAS 0.545455 0.714286
13 DAB 0.521739 0.724138
14 HL5 0.518519 0.814815
15 CSO 0.5 0.636364
16 LEU 0.5 0.642857
17 API 0.5 0.633333
18 HCS 0.5 0.777778
19 NVA 0.5 0.62069
20 AS2 0.5 0.703704
21 CSS 0.48 0.689655
22 DGY 0.47619 0.607143
23 GGL 0.461538 0.655172
24 DGL 0.461538 0.655172
25 GLU 0.461538 0.655172
26 ORN 0.444444 0.689655
27 SLZ 0.433333 0.625
28 11C 0.413793 0.633333
29 UN1 0.413793 0.633333
30 DLY 0.413793 0.666667
31 CME 0.40625 0.666667
32 LYS 0.4 0.645161
33 DHH 0.4 0.612903
Ligand no: 2; Ligand: TSU; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 TSU 1 1
2 4J8 0.5 0.658537
3 PMB 0.448276 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WUW; Ligand: TSU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1wuw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WUW; Ligand: SER; 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: 1wuw.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1WUW; Ligand: SER; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1wuw.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1WUW; Ligand: TSU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1wuw.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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