Receptor
PDB id Resolution Class Description Source Keywords
6E0D 2.24 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF A COMPLEX OF THAUMATIN WITH XYLENE CYANOL THAUMATOCOCCUS DANIELLII SWEET TASTING PROTEIN DISULFIDES DYE BINDING XYLENE CYANOPROTEIN PLANT PROTEIN-ANTIBIOTIC COMPLEX
Ref.: INVESTIGATION INTO THE BINDING OF DYES WITHIN PROTE CRYSTALS. ACTA CRYSTALLOGR F STRUCT V. 74 593 2018 BIOL COMMUN
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TLA A:501;
 Invalid;
 none;
 submit data
150.087 C4 H6 O6 [C@@H...
XXX A:502;
 Valid;
 none;
 submit data
322.358 C12 H26 N4 O6 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6E0D 2.24 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF A COMPLEX OF THAUMATIN WITH XYLENE CYANOL THAUMATOCOCCUS DANIELLII SWEET TASTING PROTEIN DISULFIDES DYE BINDING XYLENE CYANOPROTEIN PLANT PROTEIN-ANTIBIOTIC COMPLEX
Ref.: INVESTIGATION INTO THE BINDING OF DYES WITHIN PROTE CRYSTALS. ACTA CRYSTALLOGR F STRUCT V. 74 593 2018 BIOL COMMUN
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6E0D - XXX C12 H26 N4 O6 C1[C@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5L4R - 73M Cl H5 N2 O Pt N[Pt](N)(O....
2 6S1E - TLA C4 H6 O6 [C@@H]([C@....
3 6C6W - TFX C17 H19 N2 S Cc1ccc2c(c....
4 6S1G - TLA C4 H6 O6 [C@@H]([C@....
5 6E0D - XXX C12 H26 N4 O6 C1[C@H]([C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5L4R - 73M Cl H5 N2 O Pt N[Pt](N)(O....
2 6S1E - TLA C4 H6 O6 [C@@H]([C@....
3 6C6W - TFX C17 H19 N2 S Cc1ccc2c(c....
4 6S1G - TLA C4 H6 O6 [C@@H]([C@....
5 6E0D - XXX C12 H26 N4 O6 C1[C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XXX; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 XXX 1 1
2 CK0 0.609375 0.913043
3 9CS 0.6 0.913043
4 RIO 0.584615 0.875
5 7QM 0.557143 0.875
6 NMY 0.550725 0.875
7 PAR 0.527778 0.875
8 KNC 0.470588 0.891304
9 7XP 0.444444 0.891304
10 CJX 0.439394 0.913043
11 B31 0.423529 0.792453
12 DOW 0.416667 0.636364
13 MYG 0.416667 0.860465
14 KAN 0.416667 0.913043
15 827 0.407407 0.773585
Similar Ligands (3D)
Ligand no: 1; Ligand: XXX; Similar ligands found: 10
No: Ligand Similarity coefficient
1 BGC GLC 0.9578
2 RR7 GLC 0.9264
3 GLC IFM 0.8979
4 GLC 7LQ 0.8838
5 XYP XYP 0.8827
6 XYS XYP 0.8796
7 XDN XYP 0.8752
8 XDL XYP 0.8662
9 XYP AHR 0.8657
10 MDR 0.8628
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6E0D; Ligand: XXX; 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: 6e0d.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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