Receptor
PDB id Resolution Class Description Source Keywords
1CLE 2 Å EC: 3.1.1.3 STRUCTURE OF UNCOMPLEXED AND LINOLEATE-BOUND CANDIDA CYLINDR CHOLESTEROL ESTERASE CANDIDA CYLINDRACEA ESTERASE SUBSTRATE/PRODUCT-BOUND LIPASE
Ref.: STRUCTURE OF UNCOMPLEXED AND LINOLEATE-BOUND CANDID CYLINDRACEA CHOLESTEROL ESTERASE. STRUCTURE V. 3 279 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLL A:801;
B:802;
 Valid;
Valid;
 none;
none;
 submit data
649.084 C45 H76 O2 CCCCC...
NAG A:535;
B:535;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG C:1;
D:1;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
408.404 n/a O=C(N...
PO4 A:601;
B:601;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LLF 1.4 Å EC: 3.1.1.3 CHOLESTEROL ESTERASE (CANDIDA CYLINDRACEA) CRYSTAL STRUCTURE RESOLUTION CANDIDA CYLINDRACEA CANDIDA CYLINDRACEA CHOLESTEROL ESTERASE STEROL ESTER ACYLHHYDROLASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF HOMODIMERIC CHOLESTE ESTERASE-LIGAND COMPLEX AT 1.4 A RESOLUTION. ACTA CRYSTALLOGR.,SECT.D V. 59 50 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1LLF - F23 C23 H46 O2 CCCCCCCCCC....
2 1CLE - CLL C45 H76 O2 CCCCCC=C/C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1LLF - F23 C23 H46 O2 CCCCCCCCCC....
2 1CLE - CLL C45 H76 O2 CCCCCC=C/C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1LLF - F23 C23 H46 O2 CCCCCCCCCC....
2 1CLE - CLL C45 H76 O2 CCCCCC=C/C....
3 4UPD - 7P9 C19 H37 O8 P CCCCCCCCC(....
4 4BE9 - 7P9 C19 H37 O8 P CCCCCCCCC(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CLL; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 CLL 1 1
2 2OB 0.895238 1
3 Y01 0.690909 0.857143
4 CLR 0.535714 0.8
5 HC3 0.453782 0.785714
6 K2B 0.401639 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: CLL; 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 : 1LLF; Ligand: F23; 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: 1llf.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1LLF; Ligand: F23; 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: 1llf.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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