Receptor
PDB id Resolution Class Description Source Keywords
3SP5 1.8 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN 14-3-3 SIGMA C38V/N166H IN COMPLE TASK-3 PEPTIDE AND STABILIZER COTYLENOL HOMO SAPIENS HELICAL PROTEIN PHOSPHOPROTEIN ADAPTER PROTEIN PEPTIDE BIPROTEIN
Ref.: A SEMISYNTHETIC FUSICOCCANE STABILIZES A PROTEIN-PR INTERACTION AND ENHANCES THE EXPRESSION OF K+ CHANN THE CELL SURFACE. CHEM.BIOL. V. 20 583 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:234;
A:233;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
LYS ARG ARG LYS SEP VAL P:369;
Valid;
Atoms found LESS than expected: % Diff = 0;
Kd = 0.56 uM
796.845 n/a P(=O)...
CX7 A:232;
Valid;
none;
submit data
350.492 C21 H34 O4 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FR3 1.9 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN 14-3-3 SIGMA IN COMPLEX WITH TASK AND STABILIZER 16-O-ME-FC-H HOMO SAPIENS NUCLEUS PEPTIDE BINDING PROTEIN-TOXIN COMPLEX
Ref.: A SEMISYNTHETIC FUSICOCCANE STABILIZES A PROTEIN-PR INTERACTION AND ENHANCES THE EXPRESSION OF K(+) CHA THE CELL SURFACE. CHEM.BIOL. V. 20 583 2013
Members (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 117 families.
1 6FI5 Kd = 3 uM THR PRO SEP LEU PRO DAL 60H n/a n/a
2 5BTV Kd = 6.5 uM GLY SEP LEU GLY n/a n/a
3 4Y32 ic50 = 90.1 uM ARG THR PRO SEP LEU PRO THR 49F n/a n/a
4 4Y5I ic50 = 301.3 uM ACE ARG THR PRO SEP LEU PRO THR PIP n/a n/a
5 6FBB - SER ARG SEP SER PRO n/a n/a
6 5N5W - 8OE C11 H8 Cl2 N2 O c1cc(ccc1N....
7 6FBY Kd = 9.3 uM ACE ARG THR PRO SEP LEU PRO GLY D4H n/a n/a
8 4DHS - Y03 C14 H12 Cl2 N O5 P c1ccc(c(c1....
9 6GHP - ACE LYS ARG ARG LYS SEP VAL n/a n/a
10 4DHO - Y09 C15 H16 N O6 P COc1cccc(c....
11 3IQV Kd = 6.6 uM FSC C36 H56 O12 C[C@@H]1[C....
12 4IEA Kd = 346 nM ARG SER ALA SEP GLU PRO SER LEU n/a n/a
13 6FAW Kd = 2.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3K n/a n/a
14 5N75 - ARG SER HIS SEP SER PRO ALA SER LEU GLN n/a n/a
15 4DHN - 0KC C13 H18 N O5 P c1ccc(c(c1....
16 3MHR - ARG ALA HIS SEP SER PRO ALA SER LEU GLN n/a n/a
17 4DHP - Y07 C15 H12 Cl F3 N O5 P c1ccc(c(c1....
18 3LW1 Kd = 16.3 uM PHE LYS TPO GLU GLY PRO ASP SER ASP n/a n/a
19 3SP5 Kd = 0.56 uM LYS ARG ARG LYS SEP VAL n/a n/a
20 4DHU - 0KH C14 H12 Cl2 N O5 P c1ccc(c(c1....
21 3O8I - M1T C7 H14 O4 COCC(=O)CC....
22 5OEH - 9SZ C42 H32 O8 P2 c1ccc2c(c1....
23 4DHT - 0KG C14 H20 N O5 P c1ccc(c(c1....
24 5LU1 - ARG ARG ALA SEP ALA PRO LEU PRO n/a n/a
25 3IQJ Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
26 4FR3 Kd = 0.07 uM 0V4 C27 H44 O8 C[C@@H]1[C....
27 5HF3 Kd = 13.4 uM ACE ARG THR PRO SEP LEU PRO THR 60H n/a n/a
28 5N5R - NV1 C13 H20 N2 O Cc1cccc(c1....
29 4DHM - 0KB C15 H13 F3 N O5 P c1ccc(c(c1....
30 4DAT - SER SER PHE TYR PRO SEP ALA GLU GLY n/a n/a
31 6FI4 Kd = 2.2 uM PRO SEP LEU PRO DVA 60H n/a n/a
32 3IQU - GLN ARG SER THR SEP THR n/a n/a
33 4DHQ - Y06 C14 H13 Cl N O5 P c1ccc(c(c1....
34 4DHR - Y04 C14 H13 Cl N O5 P c1ccc(c(c1....
35 4Y3B ic50 = 90.1 uM 49F C7 H15 N O COCC[C@@H]....
36 5N5T - SER HIS SEP SER PRO ALA SER LEU n/a n/a
37 6FBW Kd = 16.5 uM ARG THR PRO SEP LEU PRO GLY D4K n/a n/a
38 6FAV Kd = 4.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3Q n/a n/a
39 5MXO - FSC C36 H56 O12 C[C@@H]1[C....
40 6FAU Kd = 2.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3W n/a n/a
70% Homology Family (56)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 91 families.
1 6FI5 Kd = 3 uM THR PRO SEP LEU PRO DAL 60H n/a n/a
2 5BTV Kd = 6.5 uM GLY SEP LEU GLY n/a n/a
3 4Y32 ic50 = 90.1 uM ARG THR PRO SEP LEU PRO THR 49F n/a n/a
4 4Y5I ic50 = 301.3 uM ACE ARG THR PRO SEP LEU PRO THR PIP n/a n/a
5 6FBB - SER ARG SEP SER PRO n/a n/a
6 5N5W - 8OE C11 H8 Cl2 N2 O c1cc(ccc1N....
7 6FBY Kd = 9.3 uM ACE ARG THR PRO SEP LEU PRO GLY D4H n/a n/a
8 4DHS - Y03 C14 H12 Cl2 N O5 P c1ccc(c(c1....
9 6GHP - ACE LYS ARG ARG LYS SEP VAL n/a n/a
10 4DHO - Y09 C15 H16 N O6 P COc1cccc(c....
11 3IQV Kd = 6.6 uM FSC C36 H56 O12 C[C@@H]1[C....
12 4IEA Kd = 346 nM ARG SER ALA SEP GLU PRO SER LEU n/a n/a
13 6FAW Kd = 2.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3K n/a n/a
14 5N75 - ARG SER HIS SEP SER PRO ALA SER LEU GLN n/a n/a
15 4DHN - 0KC C13 H18 N O5 P c1ccc(c(c1....
16 3MHR - ARG ALA HIS SEP SER PRO ALA SER LEU GLN n/a n/a
17 4DHP - Y07 C15 H12 Cl F3 N O5 P c1ccc(c(c1....
18 3LW1 Kd = 16.3 uM PHE LYS TPO GLU GLY PRO ASP SER ASP n/a n/a
19 3SP5 Kd = 0.56 uM LYS ARG ARG LYS SEP VAL n/a n/a
20 4DHU - 0KH C14 H12 Cl2 N O5 P c1ccc(c(c1....
21 3O8I - M1T C7 H14 O4 COCC(=O)CC....
22 5OEH - 9SZ C42 H32 O8 P2 c1ccc2c(c1....
23 4DHT - 0KG C14 H20 N O5 P c1ccc(c(c1....
24 5LU1 - ARG ARG ALA SEP ALA PRO LEU PRO n/a n/a
25 3IQJ Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
26 4FR3 Kd = 0.07 uM 0V4 C27 H44 O8 C[C@@H]1[C....
27 5HF3 Kd = 13.4 uM ACE ARG THR PRO SEP LEU PRO THR 60H n/a n/a
28 5N5R - NV1 C13 H20 N2 O Cc1cccc(c1....
29 4DHM - 0KB C15 H13 F3 N O5 P c1ccc(c(c1....
30 4DAT - SER SER PHE TYR PRO SEP ALA GLU GLY n/a n/a
31 6FI4 Kd = 2.2 uM PRO SEP LEU PRO DVA 60H n/a n/a
32 3IQU - GLN ARG SER THR SEP THR n/a n/a
33 4DHQ - Y06 C14 H13 Cl N O5 P c1ccc(c(c1....
34 4DHR - Y04 C14 H13 Cl N O5 P c1ccc(c(c1....
35 4Y3B ic50 = 90.1 uM 49F C7 H15 N O COCC[C@@H]....
36 5N5T - SER HIS SEP SER PRO ALA SER LEU n/a n/a
37 6FBW Kd = 16.5 uM ARG THR PRO SEP LEU PRO GLY D4K n/a n/a
38 6FAV Kd = 4.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3Q n/a n/a
39 5MXO - FSC C36 H56 O12 C[C@@H]1[C....
40 6FAU Kd = 2.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3W n/a n/a
41 1QJB Ki = 416 nM ALA ARG SER HIS SEP TYR PRO ALA n/a n/a
42 6FNA - DWE C50 H66 N6 O20 P2 c1ccc(c(c1....
43 4N84 Kd = 41 nM GLY MKD LEU ASP MKD LEU ASP LEU ALA SER n/a n/a
44 1QJA Ki = 416 nM ARG LEU TYR HIS SEP LEU PRO ALA n/a n/a
45 6FNC - DWK C40 H48 N4 O15 P2 c1ccc(c(c1....
46 6FN9 ic50 = 284 uM DW8 C27 H38 N3 O10 P CCCNC(=O)C....
47 2C1N - ALA ARG LYS SEP THR GLY GLY LYS n/a n/a
48 2V7D Kd = 261 nM LYS SER ALA TPO THR THR VAL MET ASN PRO n/a n/a
49 6FNB - DWQ C59 H84 N6 O22 P2 c1ccc(c(c1....
50 3NKX Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
51 2BR9 - ARG ARG GLN ARG SEP ALA PRO n/a n/a
52 2C63 - ARG ALA ILE SEP LEU PRO n/a n/a
53 5NWI Kd = 0.69 uM TYR PHE SER SEP ASN n/a n/a
54 1O9D Kd = 2.5 uM GLN SER TYR TPO VAL n/a n/a
55 5NWJ - HIS LEU TYR PHE SER SEP ASN n/a n/a
56 3E6Y Kd = 2.5 uM CW1 C34 H52 O12 C[C@@H]1[C....
50% Homology Family (56)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 60 families.
1 6FI5 Kd = 3 uM THR PRO SEP LEU PRO DAL 60H n/a n/a
2 5BTV Kd = 6.5 uM GLY SEP LEU GLY n/a n/a
3 4Y32 ic50 = 90.1 uM ARG THR PRO SEP LEU PRO THR 49F n/a n/a
4 4Y5I ic50 = 301.3 uM ACE ARG THR PRO SEP LEU PRO THR PIP n/a n/a
5 6FBB - SER ARG SEP SER PRO n/a n/a
6 5N5W - 8OE C11 H8 Cl2 N2 O c1cc(ccc1N....
7 6FBY Kd = 9.3 uM ACE ARG THR PRO SEP LEU PRO GLY D4H n/a n/a
8 4DHS - Y03 C14 H12 Cl2 N O5 P c1ccc(c(c1....
9 6GHP - ACE LYS ARG ARG LYS SEP VAL n/a n/a
10 4DHO - Y09 C15 H16 N O6 P COc1cccc(c....
11 3IQV Kd = 6.6 uM FSC C36 H56 O12 C[C@@H]1[C....
12 4IEA Kd = 346 nM ARG SER ALA SEP GLU PRO SER LEU n/a n/a
13 6FAW Kd = 2.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3K n/a n/a
14 5N75 - ARG SER HIS SEP SER PRO ALA SER LEU GLN n/a n/a
15 4DHN - 0KC C13 H18 N O5 P c1ccc(c(c1....
16 3MHR - ARG ALA HIS SEP SER PRO ALA SER LEU GLN n/a n/a
17 4DHP - Y07 C15 H12 Cl F3 N O5 P c1ccc(c(c1....
18 3LW1 Kd = 16.3 uM PHE LYS TPO GLU GLY PRO ASP SER ASP n/a n/a
19 3SP5 Kd = 0.56 uM LYS ARG ARG LYS SEP VAL n/a n/a
20 4DHU - 0KH C14 H12 Cl2 N O5 P c1ccc(c(c1....
21 3O8I - M1T C7 H14 O4 COCC(=O)CC....
22 5OEH - 9SZ C42 H32 O8 P2 c1ccc2c(c1....
23 4DHT - 0KG C14 H20 N O5 P c1ccc(c(c1....
24 5LU1 - ARG ARG ALA SEP ALA PRO LEU PRO n/a n/a
25 3IQJ Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
26 4FR3 Kd = 0.07 uM 0V4 C27 H44 O8 C[C@@H]1[C....
27 5HF3 Kd = 13.4 uM ACE ARG THR PRO SEP LEU PRO THR 60H n/a n/a
28 5N5R - NV1 C13 H20 N2 O Cc1cccc(c1....
29 4DHM - 0KB C15 H13 F3 N O5 P c1ccc(c(c1....
30 4DAT - SER SER PHE TYR PRO SEP ALA GLU GLY n/a n/a
31 6FI4 Kd = 2.2 uM PRO SEP LEU PRO DVA 60H n/a n/a
32 3IQU - GLN ARG SER THR SEP THR n/a n/a
33 4DHQ - Y06 C14 H13 Cl N O5 P c1ccc(c(c1....
34 4DHR - Y04 C14 H13 Cl N O5 P c1ccc(c(c1....
35 4Y3B ic50 = 90.1 uM 49F C7 H15 N O COCC[C@@H]....
36 5N5T - SER HIS SEP SER PRO ALA SER LEU n/a n/a
37 6FBW Kd = 16.5 uM ARG THR PRO SEP LEU PRO GLY D4K n/a n/a
38 6FAV Kd = 4.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3Q n/a n/a
39 5MXO - FSC C36 H56 O12 C[C@@H]1[C....
40 6FAU Kd = 2.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3W n/a n/a
41 1QJB Ki = 416 nM ALA ARG SER HIS SEP TYR PRO ALA n/a n/a
42 6FNA - DWE C50 H66 N6 O20 P2 c1ccc(c(c1....
43 4N84 Kd = 41 nM GLY MKD LEU ASP MKD LEU ASP LEU ALA SER n/a n/a
44 1QJA Ki = 416 nM ARG LEU TYR HIS SEP LEU PRO ALA n/a n/a
45 6FNC - DWK C40 H48 N4 O15 P2 c1ccc(c(c1....
46 6FN9 ic50 = 284 uM DW8 C27 H38 N3 O10 P CCCNC(=O)C....
47 2C1N - ALA ARG LYS SEP THR GLY GLY LYS n/a n/a
48 2V7D Kd = 261 nM LYS SER ALA TPO THR THR VAL MET ASN PRO n/a n/a
49 6FNB - DWQ C59 H84 N6 O22 P2 c1ccc(c(c1....
50 3NKX Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
51 2BR9 - ARG ARG GLN ARG SEP ALA PRO n/a n/a
52 2C63 - ARG ALA ILE SEP LEU PRO n/a n/a
53 5NWI Kd = 0.69 uM TYR PHE SER SEP ASN n/a n/a
54 1O9D Kd = 2.5 uM GLN SER TYR TPO VAL n/a n/a
55 5NWJ - HIS LEU TYR PHE SER SEP ASN n/a n/a
56 3E6Y Kd = 2.5 uM CW1 C34 H52 O12 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS ARG ARG LYS SEP VAL; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ARG ARG LYS SEP VAL 1 1
2 ALA ARG LYS SEP THR GLY GLY LYS 0.62037 0.885246
3 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.588235 0.793103
4 ALA ARG LYS LEU ASP 0.565217 0.793103
5 ALA PRO ALA LEU ARG VAL VAL LYS 0.5625 0.789474
6 ARG ARG ARG GLU THR GLN VAL 0.530612 0.783333
7 LYS ARG LYS 0.505747 0.75
8 PRO PRO LYS LYS LYS ARG LYS VAL 0.494624 0.767857
9 ALA ARG 9AT 0.488095 0.728814
10 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.484211 0.775862
11 SER SER ARG LYS GLU TYR TYR ALA 0.481818 0.656716
12 ALA ARG THR LYS GLN THR ALA ARG 0.480392 0.75
13 PHE GLU ALA LYS LYS LEU VAL 0.478261 0.684211
14 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.477273 0.75
15 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.463918 0.767857
16 ALA ARG 0.4625 0.714286
17 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.461538 0.735294
18 ALA ARG THR LYS GLN THR ALA ARG LYS 0.455357 0.766667
19 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.452632 0.732143
20 ARG VAL 0.451219 0.75
21 ARG ASP ARG ALA ALA LYS LEU 0.45 0.789474
22 ALA ARG LYS ILE ASP ASN LEU ASP 0.449153 0.758065
23 ARG GLN ALA SEP LEU SER ILE SER VAL 0.448 0.885246
24 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.446429 0.770492
25 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.446281 0.730159
26 ALA LYS PHE ARG HIS ASP 0.445378 0.647059
27 ALA ARG THR MLY GLN 0.443396 0.716418
28 ALA ARG M3L SER 0.438776 0.753846
29 ALA MET ARG VAL 0.4375 0.672131
30 PRO SER ARG VAL 0.435644 0.734375
31 GLU LEU LYS TPO GLU ARG TYR 0.430769 0.833333
32 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.43038 0.682927
33 PAC DLY DLY DAR 0.425743 0.688525
34 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.424 0.651515
35 PTR LEU ARG VAL ALA 0.422414 0.796875
36 ALA ARG THR M3L GLN THR ALA ARG 0.421053 0.735294
37 ALA ARG THR ALY GLN THR ALA 0.418182 0.741935
38 ARG PRO LYS ARG ILE ALA 0.418033 0.666667
39 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.417476 0.730159
40 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.415254 0.686567
41 ALA PTR ARG 0.413462 0.777778
42 ARG ARG ALA THR LYS MET NH2 0.412281 0.71875
43 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.409524 0.746032
44 ARG GLU ARG SER PRO THR ARG 0.409091 0.681159
45 VAL ALA ARG SER 0.40625 0.789474
46 LYS PRO VAL LEU ARG THR ALA 0.40625 0.676056
47 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.405405 0.720588
48 ALA ARG THR M3L GLN THR ALA 0.405405 0.720588
49 ARG ARG ALA ALA 0.404255 0.767857
50 GLY GLY ARG LYS LYS TYR LYS LEU 0.403361 0.671642
51 SER PRO LYS ARG ILE ALA 0.403361 0.695652
52 GLY GLY LYS LYS LYS TYR ARG LEU 0.403361 0.671642
53 GLY GLY LYS LYS ARG TYR LYS LEU 0.403361 0.671642
54 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.401786 0.720588
55 ALA ARG THR M3L GLN THR ALA ARG LYS 0.401786 0.720588
56 TYR HIS SEP VAL VAL ARG TYR ALA 0.40146 0.75
57 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.4 0.704918
Ligand no: 2; Ligand: CX7; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CX7 1 1
2 1F5 0.465517 0.758621
3 CW1 0.447154 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FR3; Ligand: LYS ARG ARG LYS SEP VAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4fr3.bio1) has 84 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4FR3; Ligand: 0V4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4fr3.bio1) has 84 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4FR3; Ligand: 0V4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4fr3.bio1) has 84 residues
No: Leader PDB Ligand Sequence Similarity
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