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 A:535;
A:537;
B:1535;
B:1537;
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...
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 6 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 5 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
Ligand no: 1; Ligand: F23; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LLF; Ligand: F23; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1LLF; Ligand: F23; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 1llf.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RJK PYR 0.01841 0.43071 1.31086
2 1E5Q SHR 0.01691 0.41482 1.55556
3 1W62 PYC 0.03808 0.4114 2.17391
4 3VWX GSH 0.04514 0.40733 2.25225
5 2ZL4 ALA ALA ALA ALA 0.04921 0.4063 3.06122
6 3DTU DXC 0.01152 0.44159 3.81679
7 2G2Y MLI 0.002303 0.47431 3.8961
8 4CFS HQD 0.02467 0.4101 4.68165
9 4INW 1EY 0.009161 0.42078 5
10 4DR9 BB2 0.02297 0.40821 5.20833
11 3UVD MB3 0.03653 0.40894 7.25806
12 1A8S PPI 0.005668 0.46505 7.69231
13 3H7J PPY 0.02805 0.40389 9.87654
14 1WB4 SXX 0.03472 0.41165 11.1111
15 3OG9 MLT 0.01451 0.43596 11.4833
16 1WHT BZS 0.01391 0.43846 13.2812
17 3KO0 TFP 0.03134 0.41314 13.8614
18 4NPT 017 0.04091 0.40225 14.1414
19 4OB6 S2T 0.00004912 0.53363 14.3695
20 2ZSH GA3 0.002396 0.43716 14.8148
21 5AOA PPI 0.000003209 0.63683 19.2308
22 2CKM AA7 0.000931 0.41947 39.1386
23 5DYW 5HF 0.0000113 0.4576 40.1887
24 4M0F 1YK 0.0004115 0.41098 43.2584
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