Receptor
PDB id Resolution Class Description Source Keywords
5I7Z 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A PAR-6 PDZ-CRUMBS 3 C-TERMINAL PEPTIDE DROSOPHILA MELANOGASTER PDZ CELL POLARITY SIGNALING PROTEIN
Ref.: BINDING OF CRUMBS TO THE PAR-6 CRIB-PDZ MODULE IS R BY CDC42. BIOCHEMISTRY V. 55 1455 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:301;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
LEU PRO PRO GLU GLU ARG LEU ILE B:0;
 Valid;
 Atoms found LESS than expected: % Diff = 0.118;
 submit data
851.98 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: LEU PRO PRO GLU GLU ARG LEU ILE; Similar ligands found: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 LEU PRO PRO GLU GLU ARG LEU ILE 1 1
2 PRO PRO LYS ARG ILE ALA 0.653226 0.967213
3 PRO PRO LYS LYS LYS ARG LYS VAL 0.590164 0.918033
4 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.586466 0.968254
5 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.527559 0.903226
6 3BY PRO LYS ARG ILE ALA 0.507353 0.893939
7 ACE GLN GLU ARG GLU VAL PRO CYS 0.496241 0.920635
8 PRO PRO GLY PRO ARG GLY PRO PRO GLY 0.492537 0.903226
9 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.48125 0.909091
10 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.475524 0.887097
11 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.474359 0.743243
12 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.471831 0.907692
13 ARG PRO LYS ARG ILE ALA 0.470588 0.935484
14 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.470199 0.830986
15 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.468085 0.84127
16 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.467532 0.938462
17 PRO PRO LEU ALA SER LYS 0.462121 0.80303
18 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.46 0.9375
19 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.458333 0.880597
20 PRO SER ARG VAL 0.457627 0.757576
21 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.455285 0.730159
22 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.455172 0.867647
23 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.454545 0.9375
24 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.451128 0.919355
25 SER PRO LYS ARG ILE ALA 0.447761 0.876923
26 LYS PRO VAL LEU ARG THR ALA 0.447552 0.878788
27 GLU LEU PRO LEU VAL LYS ILE 0.446043 0.885246
28 5JP PRO LYS ARG ILE ALA 0.445255 0.850746
29 PRO LEU GLU PSA ARG LEU 0.442177 0.779412
30 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.440789 0.923077
31 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.43871 0.867647
32 ALA PHE ARG ILE PRO LEU THR ARG 0.437909 0.855072
33 PRO GLN PTR GLU GLU ILE PRO ILE 0.437086 0.753425
34 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.434783 0.80303
35 LEU PRO PHE GLU ARG ALA THR ILE MET 0.433735 0.833333
36 ARG GLU ARG SER PRO THR ARG 0.433071 0.861538
37 TYR PRO LYS ARG ILE ALA 0.432432 0.880597
38 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.432432 0.878788
39 PRO SER ILE ASP ARG SER THR LYS PRO 0.432258 0.882353
40 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.431818 0.686567
41 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.430556 0.852941
42 ARG ARG ARG GLU ARG SER PRO THR ARG 0.427586 0.823529
43 ILE GLN GLN SER ILE GLU ARG ILE 0.427481 0.69697
44 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.426667 0.909091
45 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.426573 0.90625
46 PRO THR SER SER GLU GLN ILE 0.426357 0.676471
47 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.425532 0.764706
48 ALA MET ALA PRO ARG THR LEU LEU LEU 0.424658 0.816901
49 SER GLU LEU GLU ILE LYS ARG TYR 0.424658 0.704225
50 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.423841 0.909091
51 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.423611 0.878788
52 LEU PRO PHE GLU ARG ALA THR VAL MET 0.421687 0.819444
53 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.41958 0.764706
54 ASN ARG PRO ILE LEU SER LEU 0.41958 0.867647
55 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.416107 0.710145
56 DPN PRO DAR ILE NH2 0.414815 0.873016
57 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.413793 0.852941
58 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.411392 0.808219
59 PRO PRO PRO MET ALA GLY GLY 0.408759 0.791045
60 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.408163 0.892308
61 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.407643 0.855072
62 ASP LEU THR ARG PRO 0.407407 0.865672
63 PHE GLU ASP LEU ARG VAL SER SER PHE 0.406667 0.647887
64 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.406667 0.647887
65 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.406667 0.783784
66 PRO GLN PTR GLU PTR ILE PRO ALA 0.406452 0.733333
67 SER HIS PRO ARG PRO ILE ARG VAL 0.406452 0.857143
68 GLY ARG LEU LEU PRO 0.40625 0.918033
69 PRO PRO PRO PRO PRO PRO LEU PRO PRO 0.40625 0.806452
70 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.405594 0.647887
71 PRO PRO HIS SER TPO 0.405594 0.675325
72 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.405229 0.828571
73 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.404412 0.888889
74 PRO PRO PRO ALA LEU PRO PRO LYS LYS ARG 0.402778 0.822581
75 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.402685 0.867647
76 LEU PRO PRO PRO GLU SER GLU SER LYS VAL 0.401575 0.686567
77 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.4 0.84507
78 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.4 0.842857
79 LEU PRO PHE ASP ARG THR THR ILE MET 0.4 0.821918
80 PRO THR GLU PUK ARG GLU 0.4 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: LEU PRO PRO GLU GLU ARG LEU ILE; 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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