Receptor
PDB id Resolution Class Description Source Keywords
1K9F 1.75 Å EC: 3.2.1.139 CRYSTAL STRUCTURE OF A MUTATED FAMILY-67 ALPHA-D-GLUCURONIDA FROM BACILLUS STEAROTHERMOPHILUS T-6, COMPLEXED WITH ALDOTEA CID GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: CRYSTAL STRUCTURES OF GEOBACILLUS STEAROTHERMOPHILU {ALPHA}-GLUCURONIDASE COMPLEXED WITH ITS SUBSTRATE PRODUCTS: MECHANISTIC IMPLICATIONS. J.BIOL.CHEM. V. 279 3014 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:801;
A:802;
A:803;
A:804;
A:805;
A:806;
A:807;
A:808;
A:809;
A:810;
A:811;
A:812;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
XYP XYP GCV B:1;
Valid;
none;
submit data
471.388 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1L8N 1.5 Å EC: 3.2.1.139 THE 1.5A CRYSTAL STRUCTURE OF ALPHA-D-GLUCURONIDASE FROM BAC STEAROTHERMOPHILUS T-1, COMPLEXED WITH 4-O-METHYL-GLUCURONIX YLOTRIOSE GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: CRYSTAL STRUCTURES OF GEOBACILLUS STEAROTHERMOPHILU {ALPHA}-GLUCURONIDASE COMPLEXED WITH ITS SUBSTRATE PRODUCTS: MECHANISTIC IMPLICATIONS. J.BIOL.CHEM. V. 279 3014 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1K9F - XYP XYP GCV n/a n/a
2 1MQQ - GCU C6 H10 O7 [C@@H]1([C....
3 1L8N - XYP XYP n/a n/a
4 1K9E - GCV C7 H12 O7 CO[C@H]1[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1K9F - XYP XYP GCV n/a n/a
2 1MQQ - GCU C6 H10 O7 [C@@H]1([C....
3 1L8N - XYP XYP n/a n/a
4 1K9E - GCV C7 H12 O7 CO[C@H]1[C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1H41 - GCV C7 H12 O7 CO[C@H]1[C....
2 1GQK - BDP C6 H10 O7 [C@@H]1([C....
3 1GQJ - XYP XYP n/a n/a
4 1GQL - XYP XYP n/a n/a
5 1K9F - XYP XYP GCV n/a n/a
6 1MQQ - GCU C6 H10 O7 [C@@H]1([C....
7 1L8N - XYP XYP n/a n/a
8 1K9E - GCV C7 H12 O7 CO[C@H]1[C....
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 : 1L8N; Ligand: GCW; 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: 1l8n.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1L8N; Ligand: GCW; 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: 1l8n.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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