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Receptor
PDB id Resolution Class Description Source Keywords
5SYN 1.64 Å EC: 3.1.2.- COCRYSTAL STRUCTURE OF THE HUMAN ACYL PROTEIN THIOESTERASE 2 ISOFORM-SELECTIVE INHIBITOR, ML349 HOMO SAPIENS HYDROLASE INHIBITOR THIOESTERASE HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: MOLECULAR MECHANISM FOR ISOFORM-SELECTIVE INHIBITIO PROTEIN THIOESTERASES 1 AND 2 (APT1 AND APT2). ACS CHEM. BIOL. V. 11 3374 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO C:302;
B:302;
B:305;
A:302;
B:303;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
71T D:301;
A:301;
C:301;
B:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 120 nM
454.562 C23 H22 N2 O4 S2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5SYN 1.64 Å EC: 3.1.2.- COCRYSTAL STRUCTURE OF THE HUMAN ACYL PROTEIN THIOESTERASE 2 ISOFORM-SELECTIVE INHIBITOR, ML349 HOMO SAPIENS HYDROLASE INHIBITOR THIOESTERASE HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: MOLECULAR MECHANISM FOR ISOFORM-SELECTIVE INHIBITIO PROTEIN THIOESTERASES 1 AND 2 (APT1 AND APT2). ACS CHEM. BIOL. V. 11 3374 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5SYN Ki = 120 nM 71T C23 H22 N2 O4 S2 COc1ccc(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5SYN Ki = 120 nM 71T C23 H22 N2 O4 S2 COc1ccc(cc....
2 5SYM Ki = 280 nM 71Q C18 H17 Cl F3 N3 O3 c1cc(oc1)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5SYN Ki = 120 nM 71T C23 H22 N2 O4 S2 COc1ccc(cc....
2 5SYM Ki = 280 nM 71Q C18 H17 Cl F3 N3 O3 c1cc(oc1)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 71T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 71T 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 5syn.bio4) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3BF8 MLA 2.1645
2 3QM1 ZYC 3.0303
3 5JCJ 6JM 3.4632
4 5JDI 6JO 3.4632
5 5CXX FER 3.4632
6 3HSS MLA 3.8961
7 3IVM ZPR 3.8961
8 1Y7I SAL 3.8961
9 1UWC FER 3.8961
10 4O08 PO6 4.329
11 5LNW HG3 4.329
12 1A8U BEZ 4.329
13 2PT9 2MH 4.329
14 3C6K MTA 4.72441
15 3C6K SPD 4.72441
16 5XH2 NPO 4.7619
17 4U6D 3DY 5.19481
18 5JIB OIA 5.62771
19 4IV9 TSR 5.62771
20 4HNN LYS 5.62771
21 2CFC KPC 6.92641
22 1A8S PPI 8.22511
23 4MA7 P2Z 8.7156
24 5N6N SUC 9.09091
25 1WB4 SXX 9.09091
26 1JPA ANP 9.52381
27 2WTN FER 10.8225
28 2OCI TYC 11.6883
29 3Q9T FAY 16.4502
30 3OG9 MLT 23.445
Pocket No.: 2; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 5syn.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2D81 RB3 2.5974
2 4WGF HX2 5.36585
3 1MUU SUC 6.92641
4 4HDK 13X 6.92641
5 1T0S BML 10.3896
Pocket No.: 3; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 5syn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5B48 TDN 12.1212
2 1C5C TK4 13.0233
Pocket No.: 4; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found with APoc: 25
This union binding pocket(no: 4) in the query (biounit: 5syn.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1NF8 BOG 2.41546
3 4RM0 FUC NDG GAL 2.5974
4 4ZTD ALA GLY ALA GLY ALA 2.5974
5 5JDC 6JP 3.4632
6 2CIX CEJ 3.4632
7 4CM9 YGL 3.4632
8 6BVM EBV 3.8961
9 6BVK EAV 3.8961
10 6BVJ EAS 3.8961
11 6BVL EBY 3.8961
12 6BVI EC4 3.8961
13 6CB2 OLC 4.329
14 4XNV BUR 4.329
15 2BP1 FLC 4.72222
16 3KP6 SAL 5.29801
17 5NM7 GLY 6.49351
18 1Q7E MET 7.35931
19 6GMN F4E 8.02469
20 4O4Z N2O 8.44156
21 4RW3 TDA 9.52381
22 4RW3 PLM 9.52381
23 5Z3I ADE 9.95671
24 5MWE TCE 12.8571
25 5TVI MYR 15.2174
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