Receptor
PDB id Resolution Class Description Source Keywords
4RDY 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF VMOLAC BOUND TO 3-OXO-C10 AHL VULCANISAETA MOUTNOVSKIA LACTONASE QUORUM SENSING ARYLDIALKYLPHOSPHATASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF VMOLAC, A TENTATIVE QUORUM QUE LACTONASE FROM THE EXTREMOPHILIC CRENARCHAEON VULCA MOUTNOVSKIA. SCI REP V. 5 8372 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3M5 B:403;
A:403;
Valid;
Valid;
none;
none;
submit data
269.337 C14 H23 N O4 CCCCC...
GOL A:406;
B:408;
A:404;
B:405;
B:407;
A:409;
B:404;
B:406;
A:411;
A:410;
A:405;
A:407;
A:408;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CO B:402;
B:401;
A:402;
A:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.933 Co [Co+2...
SO4 B:409;
A:412;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RDZ 1.8 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF VMOLAC IN P64 SPACE GROUP VULCANISAETA MOUTNOVSKIA LACTONASE QUORUM SENSING PARATHION HYDROLASE ARYLDIALKYLPHOSPHATASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF VMOLAC, A TENTATIVE QUORUM QUE LACTONASE FROM THE EXTREMOPHILIC CRENARCHAEON VULCA MOUTNOVSKIA. SCI REP V. 5 8372 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4RE0 - MYR C14 H28 O2 CCCCCCCCCC....
2 4RDY - 3M5 C14 H23 N O4 CCCCCCCC(=....
3 4RDZ - MYR C14 H28 O2 CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4RE0 - MYR C14 H28 O2 CCCCCCCCCC....
2 4RDY - 3M5 C14 H23 N O4 CCCCCCCC(=....
3 4RDZ - MYR C14 H28 O2 CCCCCCCCCC....
4 2VC7 Ki = 432.7 uM HT5 C14 H25 N O2 S CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4RE0 - MYR C14 H28 O2 CCCCCCCCCC....
2 4RDY - 3M5 C14 H23 N O4 CCCCCCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3M5; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 3M5 1 1
2 OHN 1 1
3 K4G 1 1
4 LAE 0.862745 0.978261
5 HL0 0.672727 0.913043
6 EWM 0.672727 0.913043
7 HTF 0.672727 0.913043
8 HL6 0.589286 0.891304
9 HL4 0.527273 0.826087
Similar Ligands (3D)
Ligand no: 1; Ligand: 3M5; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MYR 0.8780
2 9Z8 0.8746
3 SHH 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RDZ; Ligand: MYR; 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: 4rdz.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RDZ; Ligand: MYR; 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: 4rdz.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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