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Receptor
PDB id Resolution Class Description Source Keywords
3IVM 2.05 Å EC: 3.-.-.- APPEP_WT+PP CLOSED STATE AEROMONAS PUNCTATA PROLYL ENDOPEPTIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INDUCED-FIT MECHANISM FOR PROLYL ENDOPEPTIDASE J.BIOL.CHEM. V. 285 21487 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZPR A:1000;
A:999;
Valid;
Valid;
none;
none;
submit data
330.378 C18 H22 N2 O4 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IVM 2.05 Å EC: 3.-.-.- APPEP_WT+PP CLOSED STATE AEROMONAS PUNCTATA PROLYL ENDOPEPTIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INDUCED-FIT MECHANISM FOR PROLYL ENDOPEPTIDASE J.BIOL.CHEM. V. 285 21487 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3IVM - ZPR C18 H22 N2 O4 c1ccc(cc1)....
2 3IUQ - ZPR C18 H22 N2 O4 c1ccc(cc1)....
3 2BKL - ZAH C16 H20 N2 O5 C[C@@H](C(....
4 3DDU ic50 = 40 nM 552 C19 H17 Cl F N3 O3 c1cc(ccc1C....
5 1E8N - BE2 GLY PHE GLY PRO PHE GLY PHE ALA n/a n/a
6 1O6G - GLY SIN PRO n/a n/a
7 1E8M - P0H C15 H18 N2 O5 c1ccc(cc1)....
8 3EQ9 ic50 = 0.81 nM X97 C28 H32 N4 O4 c1ccc(cc1)....
9 1UOP - GLY PHE GLU PRO n/a n/a
10 1O6F - GLY SIN PRO n/a n/a
11 1UOQ - GLU PHE SER PRO n/a n/a
12 1UOO Kd = 0.29 uM GLY PHE ARG PRO n/a n/a
13 4BCD ic50 = 0.033 uM TDV C27 H30 F N5 O2 c1ccc(cc1)....
14 1H2Z - GLY SIN PRO n/a n/a
15 1QFM - SGL C3 H8 O3 S C([C@H](CS....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZPR; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ZPR 1 1
2 ACE PHE PRO PRO PRO PRO THR 0.488636 0.788462
3 PRO PHQ PHE 0.487805 0.814815
4 ALZ 0.46988 0.762712
5 ALA PRO PRO ALA 0.450704 0.716981
6 PRO PRO PRO PRO PRO PRO PRO PRO 0.415584 0.703704
7 PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.415584 0.703704
8 P0H 0.414634 0.814815
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IVM; Ligand: ZPR; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 3ivm.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5KWW 6YA 1.93662
3 3WRB GDE 2.39234
4 1RWQ 5AP 2.4531
5 4EUO ABU 2.5
6 5XH2 NPO 3.43511
7 2BUC 008 4.4733
8 1A8U BEZ 4.69314
9 5JIB OIA 5.93472
10 1WM1 PTB 6.30915
11 6EOP SER LEU ARG PHE LEU TYR GLU GLY 7.79221
12 1A8S PPI 8.05861
13 3QM1 ZYC 8.67924
14 2WTN FER 9.16335
15 2HU5 GLY PHE 9.79381
16 1W6F ISZ 11.1511
Pocket No.: 2; Query (leader) PDB : 3IVM; Ligand: ZPR; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 3ivm.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3AKK ADP 1.53846
2 4XSU GLC 1.80412
3 4XSU UDP 1.80412
4 6EJI UD2 1.87668
5 3S2U UD1 2.19178
6 2R5C C6P 2.331
7 2R5E QLP 2.331
8 3TUT ATP 2.51397
9 5HWO HMG 2.61905
10 1K7W AS1 2.77778
11 2RHW C0E 2.82686
12 4FAJ LEU VAL THR LEU VAL PHE VAL 2.83688
13 1V7C HEY 2.849
14 4LXH C1E 3.2491
15 2WUF KEM 3.43643
16 1LBT T80 3.47003
17 1IUP ALQ 3.5461
18 5SYN 71T 3.8961
19 2Y31 SMQ 4.11985
20 1GDE GLU PLP 4.37018
21 5LNQ CAA 4.37637
22 4D3F NAP 4.51613
23 4JKV 1KS 4.63158
24 1VGV UD1 5.20833
25 5SYM 71Q 5.21739
26 3V78 ET 5.28846
27 5BVB DOG 5.30303
28 5CXX FER 5.45455
29 1NLM UD1 5.49451
30 5ZUN 9JX 5.57377
31 1GT6 OLA 5.57621
32 1XRO LEU 5.80205
33 1Y7I SAL 5.97015
34 3EI9 PL6 6.01852
35 6AM8 PLT 10.3535
36 2D81 RB3 12.2642
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