Receptor
PDB id Resolution Class Description Source Keywords
1QJA 2 Å EC: 2.7.11.1 14-3-3 ZETA/PHOSPHOPEPTIDE COMPLEX (MODE 2) HOMO SAPIENS KINASE INHIBITOR/PEPTIDE COMPLEX (SIGNAL TRANSDUCTION/PEPTIDE) COMPLEX 14-3-3 PHOSPHOPEPTIDE 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
ARG LEU TYR HIS SEP LEU PRO ALA Q:3;
R:3;
Valid;
Valid;
none;
none;
Ki = 416 nM
1020.1 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: ARG LEU TYR HIS SEP LEU PRO ALA; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG LEU TYR HIS SEP LEU PRO ALA 1 1
2 ALA ARG SER HIS SEP TYR PRO ALA 0.731544 0.961538
3 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.660377 0.911392
4 ARG THR PRO SEP LEU PRO THR 0.581081 0.909091
5 SER HIS SEP SER PRO ALA SER LEU GLN 0.564417 0.860759
6 TYR HIS SEP VAL VAL ARG TYR ALA 0.556962 0.884615
7 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.547619 0.851852
8 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.54717 0.860759
9 HIS SER ILE THR TYR LEU LEU PRO VAL 0.536145 0.8125
10 SER HIS SEP SER PRO ALA SER LEU 0.534591 0.858974
11 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.534591 0.848101
12 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.526946 0.775
13 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.524862 0.8375
14 ARG THR PRO SEP LEU PRO THR 49F 0.520958 0.853659
15 ARG ARG ALA SEP ALA PRO LEU PRO 0.506329 0.871795
16 ARG SEP PRO VAL PHE SER 0.506173 0.883117
17 ASP ARG VAL TYR ILE HIS PRO PHE 0.502793 0.839506
18 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.5 0.85
19 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.5 0.7625
20 ARG SER ALA SEP GLU PRO SER LEU 0.493902 0.85
21 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.491713 0.790123
22 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.491329 0.772152
23 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.491018 0.772152
24 SER LEU PHE HIS 22G THR PRO 0.488506 0.8125
25 ARG TYR PRO LEU THR PHE GLY TRP 0.486339 0.829268
26 LYS ARG ARG ARG HIS PRO SER GLY 0.477987 0.78481
27 LYS ARG ARG ARG HIS PRO SER 0.477707 0.792208
28 HIS HIS ALA SER PRO ARG LYS 0.475904 0.818182
29 TYR TYR SER ILE ILE PRO HIS SER ILE 0.475904 0.790123
30 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.475904 0.790123
31 TYR TYR SER ILE ALA PRO HIS SER ILE 0.473373 0.790123
32 SER SER PHE TYR PRO SEP ALA GLU GLY 0.472393 0.8
33 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.470238 0.8
34 DHI PRO PHE HIS LEU LEU VAL TYR 0.468927 0.759494
35 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.468927 0.790698
36 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.468421 0.892857
37 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.466667 0.833333
38 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.466667 0.841463
39 N7P THR SEP PRO SER TYR SET 0.465839 0.8375
40 VAL TYR ILE HIS PRO PHE 0.464286 0.759494
41 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.462025 0.820513
42 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.461538 0.831325
43 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.45977 0.765432
44 GLU ALA ASP PRO THR GLY HIS SER TYR 0.458101 0.7875
45 ASN ASP TRP LEU LEU PRO SER TYR 0.457627 0.792683
46 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.457516 0.670886
47 ACE ARG THR PRO SEP LEU PRO THR PIP 0.457317 0.8875
48 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.456989 0.8
49 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.456647 0.78481
50 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.456044 0.7875
51 DTY ILE ARG LEU LPD 0.455696 0.807692
52 ARG PHE PRO LEU THR PHE GLY TRP 0.453552 0.804878
53 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.452941 0.775
54 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.452381 0.860759
55 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.451613 0.797619
56 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.448864 0.738095
57 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.445652 0.839506
58 VAL PRO LEU ARG PRO MET THR TYR 0.445087 0.807229
59 ACE ARG THR PRO SEP LEU PRO THR 60H 0.443182 0.924051
60 SER SER TYR ARG ARG PRO VAL GLY ILE 0.442529 0.85
61 TYR LEU ASP SEP GLY ILE HIS SER GLY ALA 0.440678 0.780488
62 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.440476 0.833333
63 ARG PRO MET THR TYR LYS GLY ALA LEU 0.440217 0.776471
64 VAL TYR PRO IAS HIS ALA 0.439759 0.746835
65 TYR SEP PRO THR SEP PRO SER 0.43871 0.822785
66 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.438503 0.740741
67 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.43787 0.721519
68 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.437838 0.829268
69 SER ARG ASP HIS SER ARG THR PRO MET 0.435754 0.785714
70 ARG VAL ALA SEP PRO THR SER GLY VAL 0.435294 0.8375
71 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.435028 0.8125
72 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.430769 0.807229
73 GLY HIS ARG PRO 0.42953 0.721519
74 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.429379 0.716049
75 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.427778 0.768293
76 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.427746 0.7125
77 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.427746 0.7125
78 TYR PRO LYS ARG ILE ALA 0.427711 0.797468
79 MET TYR TRP TYR PRO TYR 0.427711 0.666667
80 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.427083 0.717647
81 SER HIS PRO ARG PRO ILE ARG VAL 0.426901 0.825
82 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.42623 0.691358
83 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.423729 0.703704
84 ARG GLY TYR LEU TYR GLN GLY LEU 0.417722 0.6625
85 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.417647 0.835443
86 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.417143 0.853659
87 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.417143 0.825
88 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.417112 0.790123
89 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.415301 0.7625
90 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.414365 0.825
91 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.413613 0.7125
92 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.413408 0.6875
93 VAL MET ALA PRO ARG THR LEU PHE LEU 0.413408 0.75
94 HIS SER LEU PHE HIS PUK THR PRO 0.413043 0.7875
95 ACE ASP PRO PRO LEU HIS SER TPO ALA NH2 0.412791 0.871795
96 ARG ALA ILE SEP LEU PRO 0.412587 0.746835
97 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.411765 0.670886
98 ACE PHE HIS PRO ALA NH2 0.411765 0.679487
99 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.411429 0.797468
100 LYS PRO HIS SER ASP 0.411392 0.7
101 ASP SEP TYR GLU VAL LEU ASP LEU 0.410714 0.670886
102 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.409938 0.7
103 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.409574 0.707317
104 MET TRP ARG PRO TRP 0.409357 0.710843
105 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.408602 0.835443
106 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.408537 0.7125
107 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.407216 0.788235
108 PHE SER HIS PRO GLN ASN THR 0.406977 0.7625
109 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.40678 0.783133
110 ARG PRO LYS PRO LEU VAL ASP PRO 0.406452 0.753247
111 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.406091 0.807229
112 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.406091 0.809524
113 SER PRO ARG LEU PRO LEU LEU GLU SER 0.405063 0.74026
114 PRO THR SEP PRO SER TYR 0.402367 0.833333
115 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.402367 0.728395
116 ALA CYS SEP PRO GLN PHE GLY 0.402367 0.75
117 ARG HIS LYS ALY LEU MET PHE LYS 0.402299 0.670732
118 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.402299 0.75
119 GLY HIS ARG PRO NH2 0.401316 0.717949
120 LEU ASP PRO ARG 0.4 0.708861
121 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.4 0.82716
Similar Binding Sites (Proteins are less than 50% similar to leader)
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