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 250 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 217 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 181 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: 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 : 4YFB; Ligand: PAC; 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: 4yfb.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YFB; Ligand: PAC; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 4yfb.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I9B 1KA 0.008882 0.40329 3.37079
2 4FFG 0U8 0.01089 0.41548 5.05618
3 3G9E RO7 0.02022 0.41133 6.27306
4 1IGW PYR 0.002687 0.44121 7.86517
5 5E1M PRO PRO LYS ARG ILE ALA 0.02538 0.40743 7.86517
6 5E1M SAH 0.02538 0.40743 7.86517
7 5K2M ADP 0.01832 0.40189 8.05861
8 5JNN 6LM 0.0174 0.40298 8.42105
9 1K7D GRO 0.00003734 0.52908 32.0225
10 1JW0 GUA 0.00000001945 0.61482 42.8846
Pocket No.: 3; Query (leader) PDB : 4YFB; Ligand: PAC; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 4yfb.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EYA TDP 0.02091 0.40199 3.46084
2 3PEV IHP 0.0234 0.40011 7.44681
3 5A5W GUO 0.04155 0.40131 22.2222
Pocket No.: 4; Query (leader) PDB : 4YFB; Ligand: PAC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4yfb.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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