Receptor
PDB id Resolution Class Description Source Keywords
1RZX 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A PAR-6 PDZ-PEPTIDE COMPLEX DROSOPHILA MELANOGASTER CELL CYCLE
Ref.: CDC42 REGULATES THE PAR-6 PDZ DOMAIN THROUGH AN ALLOSTERIC CRIB-PDZ TRANSITION. MOL.CELL V. 13 665 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE VAL LYS GLU SER LEU VAL B:1;
Valid;
none;
Kd = 80 uM
714.838 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RZX 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A PAR-6 PDZ-PEPTIDE COMPLEX DROSOPHILA MELANOGASTER CELL CYCLE
Ref.: CDC42 REGULATES THE PAR-6 PDZ DOMAIN THROUGH AN ALLOSTERIC CRIB-PDZ TRANSITION. MOL.CELL V. 13 665 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
2 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
2 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5EMB - GLN GLU GLU TRP SEP THR VAL MET n/a n/a
2 5ELQ Kd = 2 uM ARG GLU ASP GLN GLU THR ALA VAL n/a n/a
3 5EMA Kd = 5.9 uM PRO ASP ASP ILE SEP THR VAL VAL n/a n/a
4 5EM9 Kd = 2.7 uM PRO GLU SEP LEU GLU SER CYS PHE n/a n/a
5 5OVV Kd = 33 uM ACE ILE GLU SER THR GLU ILE n/a n/a
6 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
7 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
8 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
9 6EXJ Kd = 47 uM ACE ASP LEU GLN THR SER ILE n/a n/a
10 5OVP Kd = 9.1 uM ACE GLN LEU VAL THR SER LEU n/a n/a
11 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE VAL LYS GLU SER LEU VAL; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE VAL LYS GLU SER LEU VAL 1 1
2 LEU PRO PRO PRO GLU SER GLU SER LYS VAL 0.619565 0.830189
3 ALA LYS GLU LYS SER ASP 0.551724 0.893617
4 ACE MET LEU SER VAL GLU GLU GLU GLY 0.525253 0.843137
5 GLY SER LYS MET GLU GLU VAL ASP 0.524752 0.865385
6 SER LEU LYS LEU MET THR THR VAL 0.5 0.862745
7 CYS THR GLU LEU LYS LEU SER ASP TYR 0.5 0.833333
8 LYS LEU VAL GLN LEU LEU THR THR THR 0.485149 0.93617
9 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.481481 0.9375
10 ACE GLN LEU VAL THR SER LEU 0.479167 0.875
11 ALA GLU LYS ASP GLU LEU 0.478261 0.891304
12 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.477477 0.9
13 GLY THR LEU SER ASN ARG ALA SER LYS LEU 0.462366 0.977778
14 THR ASN GLU TYR LYS VAL 0.462264 0.792453
15 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.46087 0.849057
16 LEU ALA SER LEU GLU SER GLN SER 0.459184 0.934783
17 LYS THR LYS LEU LEU 0.457447 0.914894
18 GLU GLN TYR LYS PHE TYR SER VAL 0.456897 0.8
19 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.454545 0.796296
20 LEU LYS THR LYS LEU LEU 0.447917 0.914894
21 ACE ILE GLU SER THR GLU ILE 0.447917 0.854167
22 TYR GLN SER LYS LEU 0.447619 0.865385
23 PHE LEU GLU LYS 0.445545 0.833333
24 SER LEU LEU LYS LYS LEU LEU ASP 0.442105 0.957447
25 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.440678 0.758621
26 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.436782 0.891304
27 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.433333 0.775862
28 SER GLU LEU GLU ILE LYS ARG TYR 0.432 0.75
29 SER LEU LYS ILE ASP ASN GLU ASP 0.431034 0.918367
30 ACE ILE TYR GLU SER LEU 0.429907 0.773585
31 PRO LEU SER LYS 0.428571 0.846154
32 ASP GLU LEU GLU ILE LYS ALA TYR 0.42623 0.777778
33 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.425373 0.698413
34 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.423913 0.934783
35 PHE GLU ASP LEU ARG VAL SER SER PHE 0.421875 0.77193
36 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.421875 0.77193
37 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.420561 0.88
38 THR LYS ASN TYR LYS GLN PHE SER VAL 0.420168 0.785714
39 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.419355 0.8
40 HIS GLU GLU LEU ALA LYS LEU 0.418367 0.888889
41 GLY CYS SER VAL SER LYS LYS LYS MYR 0.417391 0.865385
42 ALA ARG THR GLU LEU TYR ARG SER LEU 0.416 0.733333
43 VAL THR THR ASP ILE GLN VAL LYS VAL 0.415929 0.916667
44 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.415385 0.803571
45 ACE ASP LEU GLN THR SER ILE 0.415094 0.857143
46 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.414062 0.75
47 LYS ARG GLU ALA ILE VAL LYS ALA ASP GLU 0.410714 0.87234
48 ARG ARG ARG GLU THR GLN VAL 0.409524 0.777778
49 SER ILE ILE ASN PHE GLU LYS LEU 0.406504 0.882353
50 ACE VAL GLU ILE ASA 0.40625 0.76087
51 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.406015 0.789474
52 GLU GLU ILE ASP VAL VAL SER VAL 0.40566 0.914894
53 SER ILE ILE GLY PHE GLU LYS LEU 0.403226 0.9
54 LYS GLU LYS 0.402299 0.782609
55 THR LYS ASN TYR LYS GLN THR SER VAL 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE VAL LYS GLU SER LEU VAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RZX; Ligand: ACE VAL LYS GLU SER LEU VAL; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1rzx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6MTU PRO HIS THR ASN GLU THR SEP LEU 26.5306
2 6MS1 GLY SER TYR LEU VAL THR SER VAL 27.6596
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