Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F23 A:800;
B:1800;
Valid;
Valid;
none;
none;
submit data
354.61 C23 H46 O2 CCCCC...
NAG NAG F:1;
C:1;
E:1;
D:1;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
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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: F23; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: F23; 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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