Receptor
PDB id Resolution Class Description Source Keywords
3KL3 2.33 Å EC: 3.2.1.136 CRYSTAL STRUCTURE OF LIGAND BOUND XYNC BACILLUS SUBTILIS ALPHA-BETA BARREL (BETA/ALPHA)8 BARREL (BETA/ALPHA)8 + BETGLUCURONATE COORDINATION BY XYNC GLYCOSIDASE HYDROLASE POLYSACCHARIDE DEGRADATION GLYCOSYL HYDROLASE
Ref.: LIGAND BOUND STRUCTURES OF A GLYCOSYL HYDROLASE FAM GLUCURONOXYLAN XYLANOHYDROLASE. J.MOL.BIOL. V. 407 92 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BDP B:402;
Valid;
none;
submit data
194.139 C6 H10 O7 [C@@H...
DHI A:403;
B:404;
Valid;
Valid;
none;
none;
submit data
156.162 C6 H10 N3 O2 c1c([...
GCU A:402;
B:403;
Valid;
Valid;
none;
none;
submit data
194.139 C6 H10 O7 [C@@H...
PG4 B:405;
C:402;
Invalid;
Invalid;
none;
none;
submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KL3 2.33 Å EC: 3.2.1.136 CRYSTAL STRUCTURE OF LIGAND BOUND XYNC BACILLUS SUBTILIS ALPHA-BETA BARREL (BETA/ALPHA)8 BARREL (BETA/ALPHA)8 + BETGLUCURONATE COORDINATION BY XYNC GLYCOSIDASE HYDROLASE POLYSACCHARIDE DEGRADATION GLYCOSYL HYDROLASE
Ref.: LIGAND BOUND STRUCTURES OF A GLYCOSYL HYDROLASE FAM GLUCURONOXYLAN XYLANOHYDROLASE. J.MOL.BIOL. V. 407 92 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KL3 - DHI C6 H10 N3 O2 c1c([nH+]c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 5A6L - XYP XYP n/a n/a
2 4UQA - HIS C6 H10 N3 O2 c1c([nH+]c....
3 5A6M - XYP XYP n/a n/a
4 4UQC - GLC C6 H12 O6 C([C@@H]1[....
5 4CKQ - MLA C3 H4 O4 C(C(=O)O)C....
6 3KL3 - DHI C6 H10 N3 O2 c1c([nH+]c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 5A6L - XYP XYP n/a n/a
2 4UQA - HIS C6 H10 N3 O2 c1c([nH+]c....
3 5A6M - XYP XYP n/a n/a
4 4UQC - GLC C6 H12 O6 C([C@@H]1[....
5 4CKQ - MLA C3 H4 O4 C(C(=O)O)C....
6 3KL3 - DHI C6 H10 N3 O2 c1c([nH+]c....
7 2Y24 - XYP XYP GCV XYP n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BDP; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA 1 1
2 GCU 1 1
3 BDP 1 1
4 GTR 1 1
5 AD0 0.458333 0.821429
6 GCV 0.45 0.884615
7 GCW 0.45 0.884615
8 TGU 0.423077 0.821429
Ligand no: 2; Ligand: DHI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS 1 1
2 DHI 1 1
3 HSO 0.52381 0.846154
Ligand no: 3; Ligand: GCU; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA 1 1
2 GCU 1 1
3 BDP 1 1
4 GTR 1 1
5 AD0 0.458333 0.821429
6 GCV 0.45 0.884615
7 GCW 0.45 0.884615
8 TGU 0.423077 0.821429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KL3; Ligand: DHI; 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: 3kl3.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KL3; Ligand: BDP; 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: 3kl3.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KL3; Ligand: GCU; 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: 3kl3.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KL3; Ligand: GCU; 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: 3kl3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3KL3; Ligand: DHI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3kl3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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