Receptor
PDB id Resolution Class Description Source Keywords
3EUT 2 Å NON-ENZYME: OTHER X-RAY CRYSTAL STRUCTURE OF A TYPE III PENTAKETIDE SYNTHASE FROM NEUROSPORA CRASSA NEUROSPORA CRASSA ORAS ACYLTRANSFERASE TRANSFERASE
Ref.: DISTINCT STRUCTURAL ELEMENTS DICTATE THE SPECIFICITY OF THE TYPE III PENTAKETIDE SYNTHASE FROM NEUROSPORA CRASSA. CHEM.BIOL. V. 15 1079 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCR A:1;
C:1;
Valid;
Valid;
none;
none;
submit data
312.53 C20 H40 O2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EUT 2 Å NON-ENZYME: OTHER X-RAY CRYSTAL STRUCTURE OF A TYPE III PENTAKETIDE SYNTHASE FROM NEUROSPORA CRASSA NEUROSPORA CRASSA ORAS ACYLTRANSFERASE TRANSFERASE
Ref.: DISTINCT STRUCTURAL ELEMENTS DICTATE THE SPECIFICITY OF THE TYPE III PENTAKETIDE SYNTHASE FROM NEUROSPORA CRASSA. CHEM.BIOL. V. 15 1079 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3EUT - DCR C20 H40 O2 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3EUT - DCR C20 H40 O2 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3EUT - DCR C20 H40 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DCR; 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 : 3EUT; Ligand: DCR; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 3eut.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VJ7 GPX 0.02968 0.40819 2.37467
2 1TV5 A26 0.01928 0.40748 3.69393
3 1WB4 SXX 0.03719 0.40267 5.05051
4 1TED MYR 0.0002719 0.42159 39.5778
5 4JD3 PLM 0.00003581 0.50905 39.9433
6 4JD3 COA 0.00006592 0.49543 39.9433
Pocket No.: 2; Query (leader) PDB : 3EUT; Ligand: DCR; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3eut.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CI5 HCS 0.03126 0.40721 3.52113
2 3FIU AMP 0.02581 0.40245 3.61446
3 3JUC PCA 0.0184 0.42101 16.9935
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