Receptor
PDB id Resolution Class Description Source Keywords
4YFA 2.2 Å EC: 7.-.-.- STRUCTURE OF N-ACYLHOMOSERINE LACTONE ACYLASE MACQ IN COMPLE DECANOIC ACID ACIDOVORAX SP. MR-S7 ACYLASE PRODUCT COMPLEX NTN-HYDROLASE FOLD HYDROLASE
Ref.: BIFUNCTIONAL QUORUM-QUENCHING AND ANTIBIOTIC-ACYLAS FORMS A 170-KDA CAPSULE-SHAPED MOLECULE CONTAINING POLYPEPTIDES SCI REP V. 7 8946 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DKA I:601;
L:601;
F:601;
C:601;
Valid;
Invalid;
Invalid;
Valid;
none;
none;
none;
none;
submit data
172.265 C10 H20 O2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YFB 1.75 Å EC: 7.-.-.- STRUCTURE OF N-ACYLHOMOSERINE LACTONE ACYLASE MACQ IN COMPLE PHENYLACETIC ACID ACIDOVORAX SP. MR-S7 ACYLASE PRODUCT COMPLEX NTN-HYDROLASE FOLD HYDROLASE
Ref.: BIFUNCTIONAL QUORUM-QUENCHING AND ANTIBIOTIC-ACYLAS FORMS A 170-KDA CAPSULE-SHAPED MOLECULE CONTAINING POLYPEPTIDES SCI REP V. 7 8946 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 4YFB - PAC C8 H8 O2 c1ccc(cc1)....
2 4YFA - DKA C10 H20 O2 CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 4YFB - PAC C8 H8 O2 c1ccc(cc1)....
2 4YFA - DKA C10 H20 O2 CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4YFB - PAC C8 H8 O2 c1ccc(cc1)....
2 4YFA - DKA C10 H20 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DKA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 KNA 1 1
3 X90 1 1
4 11A 1 1
5 F23 1 1
6 DKA 1 1
7 DCR 1 1
8 PLM 1 1
9 TDA 1 1
10 EW8 1 1
11 STE 1 1
12 DAO 1 1
13 F15 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 NER 0.71875 0.954545
20 OLA 0.71875 0.954545
21 ELA 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 BNV 0.5 0.954545
37 BMJ 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 HXD 0.459459 0.807692
42 56S 0.459459 0.653846
43 FTT 0.459459 0.807692
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 OOA 0.441176 0.76
48 9J6 0.441176 0.666667
49 CUY 0.435897 0.68
50 CNS 0.435897 0.68
51 6UL 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 GYM 0.418605 0.606061
55 1QW 0.418605 0.606061
56 1DO 0.413793 0.75
57 F09 0.413793 0.75
58 DE1 0.413793 0.75
59 O8N 0.413793 0.75
60 OC9 0.413793 0.75
61 PL3 0.413793 0.75
62 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YFB; Ligand: PAC; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4yfb.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1JW0 GUA 42.8846
Pocket No.: 2; Query (leader) PDB : 4YFB; Ligand: PAC; 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: 4yfb.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YFB; Ligand: PAC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4yfb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YFB; Ligand: PAC; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 4yfb.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1JW0 GUA 42.8846
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