Receptor
PDB id Resolution Class Description Source Keywords
4RE0 2.35 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF VMOLAC IN P622 SPACE GROUP VULCANISAETA MOUTNOVSKIA LACTONASE QUORUM SENSING PARATHION HYDROLASE ARYLDIALKYLEHYDROLASE
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
GOL A:406;
A:404;
A:405;
A:403;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:408;
A:409;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
MYR A:407;
 Valid;
 none;
 submit data
228.371 C14 H28 O2 CCCCC...
CO A:402;
A:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
58.933 Co [Co+2...
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: MYR; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 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 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 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 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: MYR; Similar ligands found: 16
No: Ligand Similarity coefficient
1 SSV 0.9638
2 B33 0.9436
3 SP5 0.9377
4 ACA ACA 0.9228
5 M21 0.9224
6 C14 0.9194
7 SPM 0.9156
8 BDD 0.9155
9 TER 0.9111
10 MD2 0.9000
11 Y39 0.8981
12 FKS 0.8943
13 3M5 0.8780
14 XS6 0.8690
15 O4B 0.8633
16 BOM 0.8611
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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