Receptor
PDB id Resolution Class Description Source Keywords
1I0B 1.3 Å EC: 3.1.8.1 HIGH RESOLUTION STRUCTURE OF THE MANGANESE-CONTAINING PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA BREVUNDIMONAS DIMINUTA PTE HYDROLASE MANGANESE
Ref.: HIGH RESOLUTION X-RAY STRUCTURES OF DIFFERENT METAL-SUBSTITUTED FORMS OF PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA. BIOCHEMISTRY V. 40 2712 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:408;
A:410;
A:411;
A:412;
A:413;
A:417;
A:419;
A:420;
A:424;
A:427;
A:430;
A:432;
B:407;
B:409;
B:414;
B:415;
B:416;
B:418;
B:421;
B:422;
B:423;
B:425;
B:426;
B:428;
B:429;
B:431;
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;
submit data
62.068 C2 H6 O2 C(CO)...
FMT A:369;
B:369;
Invalid;
Invalid;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
MN A:401;
A:402;
B:401;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
NA A:405;
B:406;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
PEL A:434;
B:433;
Valid;
Valid;
none;
none;
submit data
122.164 C8 H10 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1I0B 1.3 Å EC: 3.1.8.1 HIGH RESOLUTION STRUCTURE OF THE MANGANESE-CONTAINING PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA BREVUNDIMONAS DIMINUTA PTE HYDROLASE MANGANESE
Ref.: HIGH RESOLUTION X-RAY STRUCTURES OF DIFFERENT METAL-SUBSTITUTED FORMS OF PHOSPHOTRIESTERASE FROM PSEUDOMONAS DIMINUTA. BIOCHEMISTRY V. 40 2712 2001
Members (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 4E3T - HLN C16 H21 O3 P CCCCCCP(=O....
50% Homology Family (34)
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 4RDZ - MYR C14 H28 O2 CCCCCCCCCC....
30 4E3T - HLN C16 H21 O3 P CCCCCCP(=O....
31 4H9X - HL4 C8 H13 N O3 CCCC(=O)N[....
32 4H9T - HL4 C8 H13 N O3 CCCC(=O)N[....
33 4KF1 - HT5 C14 H26 N O2 S CCCCCCCCCC....
34 2VC7 Ki = 432 uM HT5 C14 H26 N O2 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PEL; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PEL 1 1
2 YRL 0.433333 0.65
3 4FA 0.419355 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1I0B; Ligand: PEL; 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: 1i0b.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1I0B; Ligand: PEL; 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: 1i0b.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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