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;
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189.209 C8 H15 N O4 CCCC(...
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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 312 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 261 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 214 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 (2D)
Ligand no: 1; Ligand: C4L; Similar ligands found: 10
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 K6V 0.439024 0.736842
7 AN0 0.414634 0.710526
8 SMG 0.408163 0.756098
9 16E 0.4 0.736842
10 EPM 0.4 0.688889
Similar Ligands (3D)
Ligand no: 1; Ligand: C4L; Similar ligands found: 56
No: Ligand Similarity coefficient
1 5XW 0.9313
2 GLY LEU 0.9226
3 ALA LEU 0.9104
4 3MV 0.9016
5 HL4 0.8954
6 SER THR 0.8930
7 X8Z 0.8921
8 PRO LEU 0.8913
9 PRZ 0.8911
10 NIG 0.8909
11 ALA GLN 0.8908
12 HCA 0.8906
13 4WK 0.8898
14 NLQ 0.8898
15 MCO 0.8897
16 692 0.8870
17 NQM 0.8831
18 NQH 0.8830
19 NWH 0.8829
20 2ED 0.8820
21 PAL 0.8804
22 BCK 0.8782
23 P4B 0.8778
24 NFQ 0.8778
25 2EH 0.8774
26 S8D 0.8769
27 SC2 0.8741
28 VAL VAL 0.8739
29 F69 0.8739
30 AOR 0.8733
31 6XI 0.8730
32 NLG 0.8718
33 BPS 0.8717
34 CIT 0.8709
35 55D 0.8705
36 A9O 0.8697
37 60Q 0.8690
38 A7K 0.8688
39 PCV 0.8686
40 3MF 0.8675
41 AEH 0.8664
42 AX3 0.8652
43 MN9 0.8648
44 AME 0.8627
45 AM1 0.8617
46 ALA ALA 0.8613
47 F12 0.8611
48 ING 0.8603
49 ACE PHE 0.8601
50 KFN 0.8587
51 O2Y 0.8580
52 49O 0.8578
53 OKM 0.8577
54 TWO 0.8574
55 0FA 0.8564
56 7QD 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G9E; Ligand: C4L; 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: 4g9e.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4G9E; Ligand: C4L; 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: 4g9e.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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