Receptor
PDB id Resolution Class Description Source Keywords
6RU1 1.39 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF GLUCURONOYL ESTERASE FROM CERRENA UNICO INACTIVE S270A VARIANT IN COMPLEX WITH THE ALDOURONIC ACID CERRENA UNICOLOR CE15 ESTERASE ALPHA/BETA-HYDROLASE LIGAND-BOUND HYDROLAS
Ref.: THE STRUCTURAL BASIS OF FUNGAL GLUCURONOYL ESTERASE ON NATURAL SUBSTRATES. NAT COMMUN V. 11 1026 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:505;
B:508;
A:505;
B:506;
A:503;
B:507;
A:504;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
XYP XYP GCV C:1;
 Valid;
 none;
 submit data
471.388 n/a O=C([...
NAG A:501;
B:501;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NA B:509;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
EDO A:502;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RU1 1.39 Å EC: 3.1.1.- CRYSTAL STRUCTURE OF GLUCURONOYL ESTERASE FROM CERRENA UNICO INACTIVE S270A VARIANT IN COMPLEX WITH THE ALDOURONIC ACID CERRENA UNICOLOR CE15 ESTERASE ALPHA/BETA-HYDROLASE LIGAND-BOUND HYDROLAS
Ref.: THE STRUCTURAL BASIS OF FUNGAL GLUCURONOYL ESTERASE ON NATURAL SUBSTRATES. NAT COMMUN V. 11 1026 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6RV7 - XYL XYP XYP GCV n/a n/a
2 6RV9 - XYL XYP XYP GCV XYP n/a n/a
3 6RU1 - XYP XYP GCV n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6RV7 - XYL XYP XYP GCV n/a n/a
2 6RV9 - XYL XYP XYP GCV XYP n/a n/a
3 6RU1 - XYP XYP GCV n/a n/a
4 6RV8 - XYP XYP n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6RV7 - XYL XYP XYP GCV n/a n/a
2 6RV9 - XYL XYP XYP GCV XYP n/a n/a
3 6RU1 - XYP XYP GCV n/a n/a
4 6RV8 - XYP XYP n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYP XYP GCV; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP GCV 1 1
2 XYP XYP XYP GCV 0.917808 1
3 XYP XYP GCV XYP 0.78481 1
4 XYL XYP XYP GCV 0.637363 0.923077
5 XYS XYS AHR 0.597403 0.8
6 XYP XYP XYP AHR 0.554217 0.8
7 XYL XYP XYP GCV XYP 0.519608 0.923077
8 XYP XYP XYP XYP XYP XYP XYP 0.415584 0.888889
9 XYP XYP XYP XYP XYP 0.415584 0.888889
10 XYP XYP XYP XYP XYP XYP 0.415584 0.888889
11 XYP XYP AHR XYP 0.413043 0.8
12 ADA ADA ADA 0.402299 0.868421
13 XYP XYP XYP AHR XYP 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XYP GCV; 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 : 6RU1; Ligand: XYP XYP GCV; 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: 6ru1.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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