Receptor
PDB id Resolution Class Description Source Keywords
4D5D 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CYMA FROM KLEBSIELLA OXYTOCA KLEBSIELLA OXYTOCA STRUCTURAL PROTEIN OUTER MEMBRANE CHANNEL CYCLODEXTRIN TRANBETA BARREL MONOMER
Ref.: OUTER-MEMBRANE TRANSLOCATION OF BULKY SMALL MOLECUL PASSIVE DIFFUSION. PROC. NATL. ACAD. SCI. V. 112 E2991 2015 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C8E A:1333;
A:1336;
B:1333;
B:1336;
A:1334;
A:1328;
A:1331;
B:1329;
B:1328;
A:1329;
A:1330;
B:1330;
B:1334;
B:1335;
A:1332;
B:1332;
B:1327;
B:1331;
A:1335;
A:1327;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
306.438 C16 H34 O5 CCCCC...
GLC GLC GLC GLC GLC GLC GLC F:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
1134.99 n/a OCC1O...
GLC GLC GLC GLC GLC GLC E:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
972.846 n/a OCC1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4D5B 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CYMA FROM KLEBSIELLA OXYTOCA KLEBSIELLA OXYTOCA TRANSPORT PROTEIN OUTER MEMBRANE CHANNEL CYCLODEXTRIN TRANBETA BARREL
Ref.: OUTER-MEMBRANE TRANSLOCATION OF BULKY SMALL MOLECUL PASSIVE DIFFUSION. PROC. NATL. ACAD. SCI. V. 112 E2991 2015 U.S.A.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4D5B - GLC GLC GLC GLC GLC GLC n/a n/a
2 4D5D - GLC GLC GLC GLC GLC GLC GLC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4D5B - GLC GLC GLC GLC GLC GLC n/a n/a
2 4D5D - GLC GLC GLC GLC GLC GLC GLC n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4D5B - GLC GLC GLC GLC GLC GLC n/a n/a
2 4D5D - GLC GLC GLC GLC GLC GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC 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
Ligand no: 2; 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 GLC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; 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 : 4D5B; Ligand: GLC GLC GLC 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: 4d5b.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4D5B; Ligand: GLC GLC GLC 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: 4d5b.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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