Receptor
PDB id Resolution Class Description Source Keywords
1QJB 2 Å EC: 2.7.11.1 14-3-3 ZETA/PHOSPHOPEPTIDE COMPLEX (MODE 1) HOMO SAPIENS KINASE INHIBITOR-PEPTIDE COMPLEX SIGNAL TRANSDUCTION
Ref.: STRUCTURAL ANALYSIS OF 14-3-3 PHOSPHOPEPTIDE COMPLEXES IDENTIFIES A DUAL ROLE FOR THE NUCLEAR EXPORT SIGNAL OF 14-3-3 IN LIGAND BINDING MOL.CELL V. 4 153 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ARG SER HIS SEP TYR PRO ALA Q:3;
S:4;
Valid;
Valid;
none;
none;
Ki = 416 nM
951.933 n/a [P+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N84 2.5 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF 14-3-3ZETA IN COMPLEX WITH A 12-CARBON- CYCLIC PEPTIDE DERIVED FROM EXOS HOMO SAPIENS 14-3-3 ADAPTOR PROTEIN PROTEIN-PROTEIN INTERACTION CROSS-SIGNALING PROTEIN
Ref.: CONSTRAINED PEPTIDES WITH TARGET-ADAPTED CROSS-LINK INHIBITORS OF A PATHOGENIC PROTEIN-PROTEIN INTERACT ANGEW.CHEM.INT.ED.ENGL. V. 53 2489 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 1QJB Ki = 416 nM ALA ARG SER HIS SEP TYR PRO ALA n/a n/a
2 4N84 Kd = 41 nM GLY MKD LEU ASP MKD LEU ASP LEU ALA SER n/a n/a
3 1QJA Ki = 416 nM ARG LEU TYR HIS SEP LEU PRO ALA n/a n/a
4 2C1N - ALA ARG LYS SEP THR GLY GLY LYS n/a n/a
5 2V7D Kd = 261 nM LYS SER ALA TPO THR THR VAL MET ASN PRO n/a n/a
6 3NKX Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 1O9D Kd = 2.5 uM GLN SER TYR TPO VAL n/a n/a
2 3E6Y Kd = 2.5 uM CW1 C34 H52 O12 C[C@@H]1[C....
3 5BTV Kd = 6.5 uM GLY SEP LEU GLY n/a n/a
4 4Y32 ic50 = 90.1 uM ARG THR PRO SEP LEU PRO THR 49F n/a n/a
5 4Y5I ic50 = 301.3 uM ACE ARG THR PRO SEP LEU PRO THR PIP n/a n/a
6 5N5W - 8OE C11 H8 Cl2 N2 O c1cc(ccc1N....
7 4DHS - Y03 C14 H12 Cl2 N O5 P c1ccc(c(c1....
8 4DHO - Y09 C15 H16 N O6 P COc1cccc(c....
9 3IQV Kd = 6.6 uM FSC C36 H56 O12 C[C@@H]1[C....
10 4IEA Kd = 346 nM ARG SER ALA SEP GLU PRO SER LEU n/a n/a
11 5N75 - ARG SER HIS SEP SER PRO ALA SER LEU GLN n/a n/a
12 4DHN - 0KC C13 H18 N O5 P c1ccc(c(c1....
13 3MHR - ARG ALA HIS SEP SER PRO ALA SER LEU GLN n/a n/a
14 4DHP - Y07 C15 H12 Cl F3 N O5 P c1ccc(c(c1....
15 3LW1 Kd = 16.3 uM PHE LYS TPO GLU GLY PRO ASP SER ASP n/a n/a
16 3SP5 Kd = 0.56 uM LYS ARG ARG LYS SEP VAL n/a n/a
17 4DHU - 0KH C14 H12 Cl2 N O5 P c1ccc(c(c1....
18 3O8I - M1T C7 H14 O4 COCC(=O)CC....
19 5OEH - 9SZ C42 H32 O8 P2 c1ccc2c(c1....
20 4DHT - 0KG C14 H20 N O5 P c1ccc(c(c1....
21 5LU1 - ARG ARG ALA SEP ALA PRO LEU PRO n/a n/a
22 3IQJ Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
23 4FR3 Kd = 0.07 uM 0V4 C27 H44 O8 C[C@@H]1[C....
24 5HF3 Kd = 13.4 uM ACE ARG THR PRO SEP LEU PRO THR 60H n/a n/a
25 5N5R - NV1 C13 H20 N2 O Cc1cccc(c1....
26 4DHM - 0KB C15 H13 F3 N O5 P c1ccc(c(c1....
27 4DAT - SER SER PHE TYR PRO SEP ALA GLU GLY n/a n/a
28 3IQU - GLN ARG SER THR SEP THR n/a n/a
29 4DHQ - Y06 C14 H13 Cl N O5 P c1ccc(c(c1....
30 4DHR - Y04 C14 H13 Cl N O5 P c1ccc(c(c1....
31 4Y3B ic50 = 90.1 uM 49F C7 H15 N O COCC[C@@H]....
32 5N5T - SER HIS SEP SER PRO ALA SER LEU n/a n/a
33 1QJB Ki = 416 nM ALA ARG SER HIS SEP TYR PRO ALA n/a n/a
34 4N84 Kd = 41 nM GLY MKD LEU ASP MKD LEU ASP LEU ALA SER n/a n/a
35 1QJA Ki = 416 nM ARG LEU TYR HIS SEP LEU PRO ALA n/a n/a
36 2C1N - ALA ARG LYS SEP THR GLY GLY LYS n/a n/a
37 2V7D Kd = 261 nM LYS SER ALA TPO THR THR VAL MET ASN PRO n/a n/a
38 3NKX Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
39 2BR9 - ARG ARG GLN ARG SEP ALA PRO n/a n/a
40 2C63 - ARG ALA ILE SEP LEU PRO n/a n/a
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 1O9D Kd = 2.5 uM GLN SER TYR TPO VAL n/a n/a
2 3E6Y Kd = 2.5 uM CW1 C34 H52 O12 C[C@@H]1[C....
3 5BTV Kd = 6.5 uM GLY SEP LEU GLY n/a n/a
4 4Y32 ic50 = 90.1 uM ARG THR PRO SEP LEU PRO THR 49F n/a n/a
5 4Y5I ic50 = 301.3 uM ACE ARG THR PRO SEP LEU PRO THR PIP n/a n/a
6 5N5W - 8OE C11 H8 Cl2 N2 O c1cc(ccc1N....
7 4DHS - Y03 C14 H12 Cl2 N O5 P c1ccc(c(c1....
8 4DHO - Y09 C15 H16 N O6 P COc1cccc(c....
9 3IQV Kd = 6.6 uM FSC C36 H56 O12 C[C@@H]1[C....
10 4IEA Kd = 346 nM ARG SER ALA SEP GLU PRO SER LEU n/a n/a
11 5N75 - ARG SER HIS SEP SER PRO ALA SER LEU GLN n/a n/a
12 4DHN - 0KC C13 H18 N O5 P c1ccc(c(c1....
13 3MHR - ARG ALA HIS SEP SER PRO ALA SER LEU GLN n/a n/a
14 4DHP - Y07 C15 H12 Cl F3 N O5 P c1ccc(c(c1....
15 3LW1 Kd = 16.3 uM PHE LYS TPO GLU GLY PRO ASP SER ASP n/a n/a
16 3SP5 Kd = 0.56 uM LYS ARG ARG LYS SEP VAL n/a n/a
17 4DHU - 0KH C14 H12 Cl2 N O5 P c1ccc(c(c1....
18 3O8I - M1T C7 H14 O4 COCC(=O)CC....
19 5OEH - 9SZ C42 H32 O8 P2 c1ccc2c(c1....
20 4DHT - 0KG C14 H20 N O5 P c1ccc(c(c1....
21 5LU1 - ARG ARG ALA SEP ALA PRO LEU PRO n/a n/a
22 3IQJ Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
23 4FR3 Kd = 0.07 uM 0V4 C27 H44 O8 C[C@@H]1[C....
24 5HF3 Kd = 13.4 uM ACE ARG THR PRO SEP LEU PRO THR 60H n/a n/a
25 5N5R - NV1 C13 H20 N2 O Cc1cccc(c1....
26 4DHM - 0KB C15 H13 F3 N O5 P c1ccc(c(c1....
27 4DAT - SER SER PHE TYR PRO SEP ALA GLU GLY n/a n/a
28 3IQU - GLN ARG SER THR SEP THR n/a n/a
29 4DHQ - Y06 C14 H13 Cl N O5 P c1ccc(c(c1....
30 4DHR - Y04 C14 H13 Cl N O5 P c1ccc(c(c1....
31 4Y3B ic50 = 90.1 uM 49F C7 H15 N O COCC[C@@H]....
32 5N5T - SER HIS SEP SER PRO ALA SER LEU n/a n/a
33 1QJB Ki = 416 nM ALA ARG SER HIS SEP TYR PRO ALA n/a n/a
34 4N84 Kd = 41 nM GLY MKD LEU ASP MKD LEU ASP LEU ALA SER n/a n/a
35 1QJA Ki = 416 nM ARG LEU TYR HIS SEP LEU PRO ALA n/a n/a
36 2C1N - ALA ARG LYS SEP THR GLY GLY LYS n/a n/a
37 2V7D Kd = 261 nM LYS SER ALA TPO THR THR VAL MET ASN PRO n/a n/a
38 3NKX Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
39 2BR9 - ARG ARG GLN ARG SEP ALA PRO n/a n/a
40 2C63 - ARG ALA ILE SEP LEU PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA ARG SER HIS SEP TYR PRO ALA; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ARG SER HIS SEP TYR PRO ALA 1 1
2 ARG LEU TYR HIS SEP LEU PRO ALA 0.731544 0.961538
3 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.609756 0.898734
4 TYR HIS SEP VAL VAL ARG TYR ALA 0.597403 0.871795
5 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.564103 0.835443
6 LYS ARG ARG ARG HIS PRO SER GLY 0.556291 0.818182
7 LYS ARG ARG ARG HIS PRO SER 0.546667 0.802632
8 SER HIS SEP SER PRO ALA SER LEU GLN 0.545455 0.848101
9 SER HIS SEP SER PRO ALA SER LEU 0.544304 0.846154
10 ASP ARG VAL TYR ILE HIS PRO PHE 0.537143 0.804878
11 SER ARG ASP HIS SER ARG THR PRO MET 0.529762 0.795181
12 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.528302 0.860759
13 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.524862 0.825
14 SER SER TYR ARG ARG PRO VAL GLY ILE 0.521212 0.8375
15 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.519774 0.75
16 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.508982 0.8375
17 HIS HIS ALA SER PRO ARG LYS 0.503067 0.828947
18 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.502959 0.822785
19 TYR TYR SER ILE ILE PRO HIS SER ILE 0.493902 0.8
20 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.493902 0.8
21 SER HIS PRO ARG PRO ILE ARG VAL 0.487805 0.8125
22 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.484663 0.868421
23 TYR TYR SER ILE ALA PRO HIS SER ILE 0.482143 0.8
24 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.482143 0.7375
25 ARG SEP PRO VAL PHE SER 0.478788 0.87013
26 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.477778 0.85
27 N7P THR SEP PRO SER TYR SET 0.475 0.871795
28 GLU ALA ASP PRO THR GLY HIS SER TYR 0.474576 0.820513
29 THR PRO ARG ARG SER MLZ SER ALA 0.473684 0.765432
30 VAL TYR ILE HIS PRO PHE 0.473054 0.725
31 SER SER PHE TYR PRO SEP ALA GLU GLY 0.472393 0.810127
32 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.47093 0.8
33 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.467391 0.761905
34 PHE SER HIS PRO GLN ASN THR 0.466667 0.794872
35 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.464088 0.7375
36 LYS PRO HIS SER ASP 0.457516 0.730769
37 VAL TYR PRO IAS HIS ALA 0.457317 0.734177
38 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.457143 0.740741
39 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.450262 0.817073
40 ARG SER ALA SEP GLU PRO SER LEU 0.449704 0.8375
41 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.449438 0.7375
42 GLY HIS ARG PRO 0.44898 0.730769
43 HIS SER ILE THR TYR LEU LEU PRO VAL 0.448864 0.8
44 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.447674 0.75
45 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.447059 0.825
46 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.445596 0.880952
47 ALA CYS SEP PRO GLN PHE GLY 0.445122 0.782051
48 TYR PRO LYS ARG ILE ALA 0.445122 0.78481
49 DHI PRO PHE HIS LEU LEU VAL TYR 0.444444 0.725
50 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.444444 0.7875
51 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.444444 0.7875
52 ALA ARG MLZ SER ALA PRO ALA THR 0.443038 0.731707
53 ASP ALA GLU PHE ARG HIS ASP 0.441558 0.679487
54 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.441341 0.728395
55 TYR SEP PRO THR SEP PRO SER 0.43871 0.857143
56 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.438202 0.835443
57 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.436464 0.839506
58 PRO THR SEP PRO SER TYR 0.436364 0.868421
59 ARG THR PRO SEP LEU PRO THR 0.435583 0.871795
60 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.435294 0.871795
61 ALA LYS PHE ARG HIS ASP 0.435065 0.692308
62 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.434783 0.855263
63 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.434524 0.7625
64 ARG ARG ALA SEP ALA PRO LEU PRO 0.433735 0.835443
65 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.431953 0.797468
66 SER LEU PHE HIS 22G THR PRO 0.430939 0.8
67 ACE PHE HIS PRO ALA NH2 0.430464 0.688312
68 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.428571 0.675
69 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.428571 0.756098
70 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.428571 0.77907
71 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.427835 0.797619
72 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.427778 0.756098
73 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.426136 0.78481
74 ALA ARG THR GLU LEU TYR ARG SER LEU 0.425926 0.6875
75 ARG TYR PRO LEU THR PHE GLY TRP 0.424084 0.817073
76 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.42268 0.821429
77 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.421348 0.820513
78 GLY ALA ARG ALA HIS SER SER 0.421053 0.721519
79 VAL PRO LEU ARG PRO MET THR TYR 0.420455 0.795181
80 ALA THR VAL ARG THR TYR SER CYS 0.420382 0.683544
81 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.420382 0.679487
82 ARG VAL SER PRO SER THR SER TYR THR PRO 0.420382 0.766234
83 GLY HIS ARG PRO NH2 0.42 0.727273
84 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.419192 0.790698
85 ACE ARG THR PRO SEP LEU PRO THR 60H 0.418994 0.8875
86 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.418994 0.822785
87 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.418478 0.8
88 ARG GLU ARG SER PRO THR ARG 0.417808 0.74359
89 ARG ARG ARG GLU ARG SER PRO THR ARG 0.417178 0.782051
90 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.417143 0.841463
91 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.417143 0.835443
92 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.417112 0.775
93 ALA ALA ARG KCR SER ALA PRO ALA 0.416667 0.759494
94 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.416667 0.72619
95 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.416216 0.860759
96 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.415842 0.829268
97 PCA PHE ARG HIS ASP SER 0.414634 0.692308
98 ACE ARG THR PRO SEP LEU PRO THR PIP 0.414201 0.851852
99 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.411765 0.679487
100 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.411111 0.765432
101 DTY ILE ARG LEU LPD 0.411043 0.772152
102 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.410891 0.819277
103 MET TYR TRP TYR PRO TYR 0.410714 0.654762
104 ARG VAL ALA SEP PRO THR SER GLY VAL 0.410405 0.848101
105 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.409574 0.756098
106 TYR LEU ASP SEP GLY ILE HIS SER GLY ALA 0.40884 0.768293
107 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.407407 0.82716
108 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.406417 0.8125
109 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.405941 0.790698
110 PRO PRO HIS SER TPO 0.404908 0.857143
111 ACE ASP PRO PRO LEU HIS SER TPO ALA NH2 0.404624 0.858974
112 SER SER ARG LYS GLU TYR TYR ALA 0.403974 0.658228
113 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.403409 0.807692
114 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.402516 0.74359
115 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.402235 0.768293
116 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.401163 0.8
117 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.40107 0.822785
118 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.4 0.817073
Similar Binding Sites (Proteins are less than 50% similar to leader)
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