Receptor
PDB id Resolution Class Description Source Keywords
4G9E 1.09 Å EC: 3.-.-.- CRYSTAL STRUCTURES OF N-ACYL HOMOSERINE LACTONASE AIDH COMPL N-BUTANOYL HOMOSERINE OCHROBACTRUM ALPHA/BETA-HYDROLASE FOLD AHL-LACTONASE AHL-BINDING HYDRO
Ref.: HIGH-RESOLUTION STRUCTURES OF AIDH COMPLEXES PROVID INSIGHTS INTO A NOVEL CATALYTIC MECHANISM FOR N-ACY HOMOSERINE LACTONASE ACTA CRYSTALLOGR.,SECT.D V. 69 82 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C4L A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
189.209 C8 H15 N O4 CCCC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G9E 1.09 Å EC: 3.-.-.- CRYSTAL STRUCTURES OF N-ACYL HOMOSERINE LACTONASE AIDH COMPL N-BUTANOYL HOMOSERINE OCHROBACTRUM ALPHA/BETA-HYDROLASE FOLD AHL-LACTONASE AHL-BINDING HYDRO
Ref.: HIGH-RESOLUTION STRUCTURES OF AIDH COMPLEXES PROVID INSIGHTS INTO A NOVEL CATALYTIC MECHANISM FOR N-ACY HOMOSERINE LACTONASE ACTA CRYSTALLOGR.,SECT.D V. 69 82 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4G8C - C6L C10 H19 N O4 CCCCCC(=O)....
2 4G8B - HL6 C10 H17 N O3 CCCCCC(=O)....
3 4G9E - C4L C8 H15 N O4 CCCC(=O)N[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 4G8C - C6L C10 H19 N O4 CCCCCC(=O)....
2 4G8B - HL6 C10 H17 N O3 CCCCCC(=O)....
3 4G9E - C4L C8 H15 N O4 CCCC(=O)N[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 4G8C - C6L C10 H19 N O4 CCCCCC(=O)....
2 4G8B - HL6 C10 H17 N O3 CCCCCC(=O)....
3 4G9E - C4L C8 H15 N O4 CCCC(=O)N[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C4L; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 C4L 1 1
2 C6L 0.682927 0.923077
3 1K4 0.622222 0.9
4 SN0 0.511628 0.861111
5 CYK 0.489362 0.825
6 AN0 0.414634 0.710526
7 SMG 0.408163 0.756098
8 EPM 0.4 0.688889
9 16E 0.4 0.736842
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G9E; Ligand: C4L; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 4g9e.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GT6 OLA 0.005344 0.41236 1.85874
2 4ZXF 4S7 0.002832 0.40093 2.15054
3 4JUI EGR 0.01114 0.41617 2.86738
4 1KC7 PPR 0.01241 0.41198 2.86738
5 2X5F PLP 0.01106 0.40585 2.86738
6 5AOA PPI 0.0004406 0.46245 3.22581
7 2VVM FAD 0.03189 0.40171 3.22581
8 4L8F MTX 0.02296 0.40167 3.22581
9 1WHT BZS 0.01811 0.40596 3.26797
10 2D81 RB3 0.00447 0.42014 5.01792
11 4X1B MLI 0.04514 0.40143 6.09319
12 1UWC FER 0.008175 0.41661 6.13027
13 1WB4 SXX 0.01636 0.41371 6.45161
14 1VCO GLN 0.009418 0.41829 6.81004
15 1JT2 FER 0.0006002 0.50157 7.46269
16 2G2Y MLI 0.00341 0.43875 7.52688
17 4CIB 7UZ 0.01757 0.40773 7.52688
18 3QM1 ZYC 0.006809 0.41163 10.1887
19 2ZL4 ALA ALA ALA ALA 0.01275 0.41853 10.2041
20 5CXX FER 0.0001691 0.4862 10.5455
21 5BRP PNG 0.01623 0.40837 11.828
22 1M2Z BOG 0.01087 0.42462 14.2857
23 2DHC DCE 0.01134 0.40746 14.6953
24 2HU5 GLY PHE 0.004609 0.40707 15.0538
25 3HSS MLA 0.00001061 0.58524 16.4875
26 1Y7I SAL 0.001008 0.40506 17.1642
27 4O08 PO6 0.009264 0.42063 17.5627
28 1A8U BEZ 0.0002653 0.49991 18.0505
29 1A8S PPI 0.0001038 0.52761 21.978
30 1XRO LEU 0.003772 0.44057 22.2222
31 4MYD 164 0.002445 0.42348 38.0952
32 3BF8 MLA 0.006052 0.43217 38.8235
33 4LXH C1E 0.002694 0.41455 40.1434
34 2OCI TYC 0.001883 0.45693 40.9449
35 4UHF BUA 0.0002871 0.46469 41.2186
Pocket No.: 2; Query (leader) PDB : 4G9E; Ligand: C4L; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4g9e.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XZ9 PYR 0.007445 0.42539 1.79211
2 1J78 OLA 0.02338 0.40175 5.37634
3 3WMX THR 0.005731 0.4137 7.16846
4 5L8N 6RQ 0.01808 0.40476 14.8438
Feedback