Receptor
PDB id Resolution Class Description Source Keywords
3MHR 1.15 Å EC: 2.7.11.1 14-3-3 SIGMA IN COMPLEX WITH YAP PS127-PEPTIDE HOMO SAPIENS 14-3-3 YAP ADAPTER PROTEIN PROTEIN-PROTEIN INTERACTION PBINDING PROTEIN
Ref.: STRUCTURE OF A 14-3-3[SIGMA]-YAP PHOSPHOPEPTIDE COM 1.15 A RESOLUTION ACTA CRYSTALLOGR.,SECT.F V. 66 978 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG ALA HIS SEP SER PRO ALA SER LEU GLN P:124;
Valid;
none;
submit data
988.947 n/a P(=O)...
CA A:239;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:235;
A:236;
A:237;
A:238;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:241;
A:242;
A:243;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:232;
A:233;
A:234;
A:240;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
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: ARG ALA HIS SEP SER PRO ALA SER LEU GLN; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 1 1
2 ALA ARG SER HIS SEP TYR PRO ALA 0.550633 0.848101
3 ARG LEU TYR HIS SEP LEU PRO ALA 0.52795 0.860759
4 ACE PRO LEU HIS SER TPO 0.510791 0.945205
5 ACE PRO LEU HIS SER TPO ALA NH2 0.51049 0.945205
6 ACE PRO LEU HIS SER TPO MET NH2 0.476821 0.907895
7 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.475 0.773333
8 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.474684 0.858974
9 ACE ASP PRO PRO LEU HIS SER TPO ALA NH2 0.470968 0.971831
10 HIS HIS ALA SER PRO ARG LYS 0.468354 0.773333
11 VAL TYR PRO IAS HIS ALA 0.466667 0.763158
12 HCI PRO LEU HIS SER TPO ALA NH2 0.4625 0.932432
13 LYS PRO HIS SER ASP 0.461538 0.830986
14 HIS SER ILE THR TYR LEU LEU PRO VAL 0.454545 0.828947
15 ACE PRO LEU HIS SER TPO MET NH2 ADM 0.451219 0.851852
16 PHE ASN GLU LEU SER HIS LEU 0.451128 0.732394
17 HIS SER LEU PHE HIS PUK THR PRO 0.447059 0.851351
18 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.442424 0.77027
19 GLU ALA ASP PRO THR GLY HIS SER TYR 0.438596 0.802632
20 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.432749 0.84
21 MET HIS PRO ALA GLN THR SER GLN TRP 0.432584 0.78481
22 PRO PRO HIS SER TPO 0.42953 0.943662
23 ACE PHE HIS PRO ALA NH2 0.425532 0.712329
24 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.42515 0.776316
25 ACE LEU HIS SER TPO ALA NH2 0.42446 0.819444
26 DHI PRO PHE HIS LEU LEU VAL TYR 0.417647 0.75
27 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.417178 0.842105
28 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.416149 0.84
29 TYR TYR SER ILE ILE PRO HIS SER ILE 0.41358 0.805195
30 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.41358 0.805195
31 5PV ACE PRO LEU HIS SER TPO MET NH2 LYT 0.413408 0.896104
32 TYR LEU ASP SEP GLY ILE HIS SER GLY ALA 0.413174 0.794872
33 TYR TYR SER ILE ALA PRO HIS SER ILE 0.412121 0.782051
34 ARG ALA ILE SEP LEU PRO 0.409091 0.859155
35 LYS PRO SEP GLN GLU LEU 0.408451 0.847222
36 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.408284 0.791667
37 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.407407 0.828947
38 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.405714 0.763158
39 ARG VAL ALA SEP PRO THR SER GLY VAL 0.404908 0.842105
40 SER ARG ASP HIS SER ARG THR PRO MET 0.4 0.7875
41 LYS ARG ARG ARG HIS PRO SER GLY 0.4 0.786667
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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