Receptor
PDB id Resolution Class Description Source Keywords
2VC7 2.05 Å EC: 3.1.8.1 STRUCTURAL BASIS FOR NATURAL LACTONASE AND PROMISCUOUS PHOSPHOTRIESTERASE ACTIVITIES SULFOLOBUS SOLFATARICUS PHOSPHOTRIESTERASE PROMISCUOUS ACTIVITIES ENZYME EVOLUTION HYPERTHERMOPHILIC LACTONASE HYDROLASE BIOTECHNOLOGY QUORUM SENSING
Ref.: STRUCTURAL BASIS FOR NATURAL LACTONASE AND PROMISCUOUS PHOSPHOTRIESTERASE ACTIVITIES. J.MOL.BIOL. V. 379 1017 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:1316;
B:1316;
C:1316;
D:1316;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
58.933 Co [Co+2...
EDO A:1318;
A:1320;
A:1322;
A:1327;
A:1330;
A:1331;
B:1318;
B:1319;
B:1320;
B:1324;
B:1326;
C:1318;
C:1321;
C:1322;
C:1323;
C:1326;
C:1328;
D:1318;
D:1319;
D:1322;
D:1323;
D:1325;
D:1326;
D:1327;
D:1328;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
FE A:1315;
B:1315;
C:1315;
D:1315;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
GOL A:1317;
A:1319;
A:1321;
A:1323;
A:1324;
A:1325;
A:1326;
A:1328;
A:1329;
A:1332;
A:1333;
A:1334;
B:1317;
B:1321;
B:1322;
B:1323;
B:1325;
B:1327;
C:1317;
C:1319;
C:1320;
C:1324;
C:1325;
C:1327;
D:1317;
D:1320;
D:1321;
D:1324;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HT5 A:1335;
B:1328;
C:1329;
D:1329;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 432 uM
272.427 C14 H26 N O2 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VC7 2.05 Å EC: 3.1.8.1 STRUCTURAL BASIS FOR NATURAL LACTONASE AND PROMISCUOUS PHOSPHOTRIESTERASE ACTIVITIES SULFOLOBUS SOLFATARICUS PHOSPHOTRIESTERASE PROMISCUOUS ACTIVITIES ENZYME EVOLUTION HYPERTHERMOPHILIC LACTONASE HYDROLASE BIOTECHNOLOGY QUORUM SENSING
Ref.: STRUCTURAL BASIS FOR NATURAL LACTONASE AND PROMISCUOUS PHOSPHOTRIESTERASE ACTIVITIES. J.MOL.BIOL. V. 379 1017 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KF1 - HT5 C14 H26 N O2 S CCCCCCCCCC....
2 2VC7 Ki = 432 uM HT5 C14 H26 N O2 S 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: HT5; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 HT5 1 1
2 HL0 0.6 0.72
3 HTF 0.6 0.72
4 HL6 0.491228 0.7
5 OHN 0.424242 0.666667
6 3M5 0.424242 0.666667
7 A9M 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VC7; Ligand: HT5; 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: 2vc7.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2VC7; Ligand: HT5; Similar sites found: 7
This union binding pocket(no: 2) in the query (biounit: 2vc7.bio2) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OPC PGT 0.03421 0.41754 2.2293
2 2Y7P SAL 0.01823 0.41261 3.21101
3 3D91 REM 0.02784 0.40355 3.82166
4 1ONX ASP 0.01439 0.41795 4.4586
5 2FVK DUC 0.01618 0.41642 6.6879
6 4NV1 TYD 0.00645 0.44629 7.40741
7 1FWE HAE 0.01967 0.40873 8.49057
Pocket No.: 3; Query (leader) PDB : 2VC7; Ligand: HT5; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 2vc7.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X1L MET 0.01374 0.41625 6.36943
2 1RL4 BL5 0.04058 0.41238 6.38298
3 1DTL BEP 0.0151 0.40596 9.93789
4 4RJD TFP 0.01721 0.41722 46.9697
Pocket No.: 4; Query (leader) PDB : 2VC7; Ligand: HT5; 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: 2vc7.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback