Receptor
PDB id Resolution Class Description Source Keywords
5YNA 1.96 Å EC: 3.2.1.41 CRYSTAL STRUCTURE OF PULLULANASE FROM KLEBSIELLA PNEUMONIAE 1 MM ALPHA-CYCLODEXTRIN KLEBSIELLA PNEUMONIAE HYDROLASE ALPHA-AMYLASE PULLULANASE KLEBSIELLA PNEUMONIAECRYSTAL CO-CRYSTALLIZATION ALPHA-CYCLODEXTRIN
Ref.: ELUCIDATION OF THE MECHANISM OF INTERACTION BETWEEN KLEBSIELLA PNEUMONIAE PULLULANASE AND CYCLODEXTRIN ACTA CRYSTALLOGR D STRUCT V. 74 1115 2018 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1106;
A:1107;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
CA A:1102;
A:1105;
A:1103;
A:1101;
A:1104;
 Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
ACT A:1110;
A:1109;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
PEG A:1108;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
GLC GLC GLC GLC GLC GLC B:1;
 Valid;
 none;
 submit data
972.846 n/a OCC1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6J34 1.5 Å EC: 3.2.1.41 CRYSTAL STRUCTURE OF MALTOTRIOSE-COMPLEX OF PULA FROM KLEBSI PNEUMONIAE KLEBSIELLA PNEUMONIAE PULLULANASE KLEBSIELLA PNEUMONIAE MALTOTRIOSE G680 COMPLHYDROLASE
Ref.: RELATIONSHIP BETWEEN THE INDUCED-FIT LOOP AND THE A OF KLEBSIELLA PNEUMONIAE PULLULANASE. ACTA CRYSTALLOGR D STRUCT V. 75 792 2019 BIOL
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FHB - GLC GLC n/a n/a
2 2FH6 - GLC C6 H12 O6 C([C@@H]1[....
3 5YND - GLC GLC GLC GLC n/a n/a
4 5YNC - GLC GLC GLC GLC GLC GLC GLC n/a n/a
5 5YNA - GLC GLC GLC GLC GLC GLC n/a n/a
6 5YNH - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
7 6J4H - GLC GLC GLC n/a n/a
8 5YNE - GLC GLC GLC GLC GLC GLC n/a n/a
9 6J34 - GLC GLC GLC n/a n/a
10 2FH8 - BGC GLC n/a n/a
11 2FHF - GLC GLC n/a n/a
12 2FHC - GLC GLC n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FHB - GLC GLC n/a n/a
2 2FH6 - GLC C6 H12 O6 C([C@@H]1[....
3 5YND - GLC GLC GLC GLC n/a n/a
4 5YNC - GLC GLC GLC GLC GLC GLC GLC n/a n/a
5 5YNA - GLC GLC GLC GLC GLC GLC n/a n/a
6 5YNH - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
7 6J4H - GLC GLC GLC n/a n/a
8 5YNE - GLC GLC GLC GLC GLC GLC n/a n/a
9 6J34 - GLC GLC GLC n/a n/a
10 2FH8 - BGC GLC n/a n/a
11 2FHF - GLC GLC n/a n/a
12 2FHC - GLC GLC n/a n/a
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FHB - GLC GLC n/a n/a
2 2FH6 - GLC C6 H12 O6 C([C@@H]1[....
3 5YND - GLC GLC GLC GLC n/a n/a
4 5YNC - GLC GLC GLC GLC GLC GLC GLC n/a n/a
5 5YNA - GLC GLC GLC GLC GLC GLC n/a n/a
6 5YNH - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
7 6J4H - GLC GLC GLC n/a n/a
8 5YNE - GLC GLC GLC GLC GLC GLC n/a n/a
9 6J34 - GLC GLC GLC n/a n/a
10 2FH8 - BGC GLC n/a n/a
11 2FHF - GLC GLC n/a n/a
12 2FHC - GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GLC GLC GLC GLC GLC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC GLC GLC GLC 1 1
2 GLC GLC GLC GLC GLC GLC 1 1
3 GLC GLC GLC GLC GLC GLC GLC GLC 1 1
4 GLC GLC GLC GLC 0.510638 0.939394
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC GLC GLC GLC GLC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 BGC BGC BGC BGC BGC BGC 0.9686
2 GLC AC1 GLC AC1 0.9208
3 BGC AC1 GLC AC1 0.9117
4 BGC G6D GLC ACI GLD ACI 0.8960
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6J34; Ligand: GLC GLC GLC; 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: 6j34.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6J34; Ligand: GLC GLC GLC; 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: 6j34.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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