Receptor
PDB id Resolution Class Description Source Keywords
1WM1 2.1 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF PROLYL AMINOPEPTIDASE, COMPLEX WITH PRO-TBODA SERRATIA MARCESCENS PROLINE IMINOPEPTIDASE COMPLEX WITH INHIBITOR HYDROLASE
Ref.: NOVEL INHIBITOR FOR PROLYL AMINOPEPTIDASE FROM SERRATIA MARCESCENS AND STUDIES ON THE MECHANISM OF SUBSTRATE RECOGNITION OF THE ENZYME USING THE INHIBITOR ARCH.BIOCHEM.BIOPHYS. V. 416 147 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PTB A:401;
Valid;
none;
Ki = 0.5 uM
223.272 C11 H17 N3 O2 CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WM1 2.1 Å EC: 3.4.11.5 CRYSTAL STRUCTURE OF PROLYL AMINOPEPTIDASE, COMPLEX WITH PRO-TBODA SERRATIA MARCESCENS PROLINE IMINOPEPTIDASE COMPLEX WITH INHIBITOR HYDROLASE
Ref.: NOVEL INHIBITOR FOR PROLYL AMINOPEPTIDASE FROM SERRATIA MARCESCENS AND STUDIES ON THE MECHANISM OF SUBSTRATE RECOGNITION OF THE ENZYME USING THE INHIBITOR ARCH.BIOCHEM.BIOPHYS. V. 416 147 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X2B - STX C9 H15 N3 O2 CC(C)(C)c1....
2 1X2E - ATX C9 H15 N3 O2 C[C@@H](C(....
3 1WM1 Ki = 0.5 uM PTB C11 H17 N3 O2 CC(C)(C)c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X2B - STX C9 H15 N3 O2 CC(C)(C)c1....
2 1X2E - ATX C9 H15 N3 O2 C[C@@H](C(....
3 1WM1 Ki = 0.5 uM PTB C11 H17 N3 O2 CC(C)(C)c1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1X2B - STX C9 H15 N3 O2 CC(C)(C)c1....
2 1X2E - ATX C9 H15 N3 O2 C[C@@H](C(....
3 1WM1 Ki = 0.5 uM PTB C11 H17 N3 O2 CC(C)(C)c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PTB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PTB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WM1; Ligand: PTB; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 1wm1.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5YAS FAC 0.003411 0.4083 1.94553
2 5GVR LMR 0.02185 0.40964 2.13675
3 4JUI EGR 0.001296 0.46195 2.2082
4 4OB6 S2T 0.003207 0.41297 2.52366
5 1S20 TLA 0.008667 0.40394 2.52366
6 1EB9 HBA 0.005862 0.41247 2.67176
7 3EQ9 X97 0.003113 0.42723 2.83912
8 1LBT T80 0.002174 0.40277 3.15457
9 5JIB OIA 0.00008883 0.41258 3.78549
10 5CXX FER 0.001332 0.44219 4
11 4CFS HQD 0.003034 0.42569 4.10095
12 4D52 GXL 0.01399 0.41201 4.12698
13 1RWQ 5AP 0.0294 0.40287 5.04732
14 3PE6 ZYH 0.000241 0.41683 5.28053
15 2HU5 GLY PHE 0.00006739 0.49569 5.67823
16 1GT6 OLA 0.0008321 0.44655 5.94796
17 1JT2 FER 0.002238 0.44202 5.97015
18 3ICT FAD 0.03039 0.40312 5.99369
19 5AOA PPI 0.0009967 0.44555 6.29371
20 1UWC FER 0.007596 0.40726 6.51341
21 2BKL ZAH 0.005583 0.41345 6.94006
22 3BF8 MLA 0.005678 0.43005 7.45098
23 4ZXF 4S7 0.001419 0.40728 8.83281
24 3QM1 ZYC 0.001467 0.44025 9.43396
25 2WKW W22 0.005319 0.41025 9.77918
26 2WTN FER 0.0009634 0.45961 9.96016
27 2Q8M AMP 0.00578 0.4038 11.6719
28 4CIB 7UZ 0.0007969 0.47457 13.5647
29 3HSS MLA 0.0006266 0.47321 15.6997
30 1Y7I SAL 0.0009991 0.4209 16.4179
31 1A8U BEZ 0.0001472 0.51094 18.0505
32 1A8S PPI 0.000006633 0.58293 19.4139
33 2OCI TYC 0.0009001 0.4698 20.4724
34 4LXH C1E 0.001592 0.42095 20.5776
35 1WHT BZS 0.0002867 0.49921 20.915
36 4UHF BUA 0.001156 0.43258 28.0142
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