Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR A:404;
B:404;
Valid;
Valid;
none;
none;
submit data
228.371 C14 H28 O2 CCCCC...
CO B:401;
B:402;
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...
GOL B:403;
A:403;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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 218 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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 4RE0 - MYR C14 H28 O2 CCCCCCCCCC....
2 4RDY - 3M5 C14 H23 N O4 CCCCCCCC(=....
3 4RDZ - MYR C14 H28 O2 CCCCCCCCCC....
4 4KF1 - HT5 C14 H26 N O2 S CCCCCCCCCC....
5 2VC7 Ki = 432 uM HT5 C14 H26 N O2 S CCCCCCCCCC....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2R1K - DPF C4 H11 O4 P CCOP(=O)(O....
2 1EZ2 - DII C7 H17 O3 P CC(C)OP(=O....
3 1JGM - PEL C8 H10 O c1ccc(cc1)....
4 2D2H - TZZ C3 H9 O4 P COP(=O)(OC....
5 3C86 - DPJ C4 H11 O3 P S CCOP(=S)(O....
6 1EYW - TEN C6 H15 O4 P CCOP(=O)(O....
7 3OOD - EPL C11 H17 O5 P CCOP(=O)(O....
8 3E3H - EBP C12 H19 O3 P CCOP(=O)(C....
9 3URQ - QMP C7 H15 O3 P CP(=O)(O)O....
10 3A3W - EPL C11 H17 O5 P CCOP(=O)(O....
11 1I0B - PEL C8 H10 O c1ccc(cc1)....
12 1HZY - PEL C8 H10 O c1ccc(cc1)....
13 3CAK - DPF C4 H11 O4 P CCOP(=O)(O....
14 1DPM - EBP C12 H19 O3 P CCOP(=O)(C....
15 2R1P - DPJ C4 H11 O3 P S CCOP(=S)(O....
16 1P6C - EBP C12 H19 O3 P CCOP(=O)(C....
17 1I0D - PEL C8 H10 O c1ccc(cc1)....
18 3UR5 - DPF C4 H11 O4 P CCOP(=O)(O....
19 2R1M - DPF C4 H11 O4 P CCOP(=O)(O....
20 2D2G - DZZ C2 H7 O3 P S COP(=S)(O)....
21 1QW7 - EBP C12 H19 O3 P CCOP(=O)(C....
22 2R1N - EPL C11 H17 O5 P CCOP(=O)(O....
23 2R1L - DPJ C4 H11 O3 P S CCOP(=S)(O....
24 4NP7 - DPJ C4 H11 O3 P S CCOP(=S)(O....
25 1PSC - EBP C12 H19 O3 P CCOP(=O)(C....
26 1P6B - EFS C2 H7 O4 P CCOP(=O)(O....
27 3URB - DPF C4 H11 O4 P CCOP(=O)(O....
28 3URN - QMP C7 H15 O3 P CP(=O)(O)O....
29 4RDY - 3M5 C14 H23 N O4 CCCCCCCC(=....
30 4RDZ - MYR C14 H28 O2 CCCCCCCCCC....
31 4E3T - HLN C16 H21 O3 P CCCCCCP(=O....
32 4H9X - HL4 C8 H13 N O3 CCCC(=O)N[....
33 4H9T - HL4 C8 H13 N O3 CCCC(=O)N[....
34 4KF1 - HT5 C14 H26 N O2 S CCCCCCCCCC....
35 2VC7 Ki = 432 uM HT5 C14 H26 N O2 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MYR; 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 : 4RDZ; Ligand: MYR; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4rdz.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L4L 7OX 0.01399 0.40993 1.64474
2 2QLU ADE 0.0209 0.40372 1.91083
3 1TZD ADP 0.02076 0.406 3.27273
4 4K7O EKZ 0.01631 0.40875 3.57143
5 1QPR PHT 0.02157 0.40468 3.87324
6 4URG C2E 0.02224 0.40056 4.11392
7 1RJW ETF 0.00432 0.41426 4.43038
8 5BRP PNG 0.02184 0.40198 5.37975
9 4WOE 3S5 0.01509 0.4003 5.6962
10 1JPA ANP 0.009377 0.40888 7.05128
11 1T0S BML 0.01988 0.40816 8.13953
12 3WFD AXO 0.01294 0.41743 10.274
13 3VMG 9CA 0.01171 0.40452 14.557
Pocket No.: 2; Query (leader) PDB : 4RDZ; Ligand: MYR; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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