Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL L:602;
C:602;
F:602;
I:602;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PAC F:601;
L:601;
I:601;
C:601;
Valid;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
submit data
136.148 C8 H8 O2 c1ccc...
View in 3D viewer
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 293 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 250 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 204 families.
1 4YFB - PAC C8 H8 O2 c1ccc(cc1)....
2 4YFA - DKA C10 H20 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PAC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 PAC 1 1
2 PPY 0.612903 0.666667
3 4HP 0.5 0.684211
4 HCI 0.5 0.8
5 CLT 0.485714 0.705882
6 3HP 0.459459 0.65
7 LNW 0.45 0.619048
8 5PV 0.447368 0.666667
9 HFA 0.432432 0.684211
10 HF2 0.432432 0.684211
11 BZS 0.425 0.684211
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: 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 Sequence Similarity
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