Receptor
PDB id Resolution Class Description Source Keywords
6FNC 2.12 Å EC: 2.7.11.1 MONO- AND BIVALENT 14-3-3 INHIBITORS FOR CHARACTERIZING SUPR LYSINE-PEG INTERACTIONS IN PROTEINS HOMO SAPIENS INHIBITION MONO- AND BIVALENT 14-3-3 INHIBITORS SUPRAMOLECLYSINE-PEG PROTEIN BINDING
Ref.: MONO- AND BIVALENT 14-3-3 INHIBITORS FOR CHARACTERI SUPRAMOLECULAR "LYSINE WRAPPING" OF OLIGOETHYLENE G (OEG) MOIETIES IN PROTEINS. CHEMISTRY V. 24 13807 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
DWK B:301;
A:301;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.377;
Atoms found LESS than expected: % Diff = 0.377;
submit data
886.774 C40 H48 N4 O15 P2 c1ccc...
CA A:304;
B:304;
Invalid;
Invalid;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL B:303;
A:303;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CL B:305;
A:306;
A:305;
B:306;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
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 (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 1QJB Ki = 416 nM ALA ARG SER HIS SEP TYR PRO ALA n/a n/a
2 6FNA - DWE C50 H66 N6 O20 P2 c1ccc(c(c1....
3 4N84 Kd = 41 nM GLY MKD LEU ASP MKD LEU ASP LEU ALA SER n/a n/a
4 1QJA Kd = 416 nM ARG LEU TYR HIS SEP LEU PRO ALA n/a n/a
5 6FNC - DWK C40 H48 N4 O15 P2 c1ccc(c(c1....
6 6FN9 ic50 = 284 uM DW8 C27 H38 N3 O10 P CCCNC(=O)C....
7 2C1N - ALA ARG LYS SEP THR GLY GLY LYS n/a n/a
8 2V7D Kd = 261 nM LYS SER ALA TPO THR THR VAL MET ASN PRO n/a n/a
9 6FNB - DWQ C59 H84 N6 O22 P2 c1ccc(c(c1....
10 3NKX Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
70% Homology Family (79)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 6Y3W - LYS ARG ARG ARG LYS SEP CYS GLN ALA NH2 O85 n/a n/a
2 6HKB - ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
3 6FI5 Kd = 3 uM THR PRO SEP LEU PRO DAL 60H n/a n/a
4 5BTV Kd = 140 uM GLY SEP LEU GLY n/a n/a
5 6W0L - ALA ARG VAL SER MET ARG ARG MET SEP ASN n/a n/a
6 6XWD Kd = 2.18 uM ASN LYS ASN ALA ASN SEP SER PRO VAL n/a n/a
7 4Y32 ic50 = 90.1 uM ARG THR PRO SEP LEU PRO THR 49F n/a n/a
8 4Y5I ic50 = 301.3 uM ACE ARG THR PRO SEP LEU PRO THR PIP n/a n/a
9 6FBB - SER ARG SEP SER PRO n/a n/a
10 5N5W - 8OE C11 H8 Cl2 N2 O c1cc(ccc1N....
11 6FBY Kd = 9.3 uM ACE ARG THR PRO SEP LEU PRO GLY D4H n/a n/a
12 6Y3M - GLN SER TYR TPO VAL n/a n/a
13 6HHP Kd = 32 nM ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
14 4DHS - Y03 C14 H12 Cl2 N O5 P c1ccc(c(c1....
15 6Y3S - ASN ALA ARG SER ALA SEP PHE SER GLN GLY n/a n/a
16 6GHP - ACE LYS ARG ARG LYS SEP VAL n/a n/a
17 4DHO - Y09 C15 H16 N O6 P COc1cccc(c....
18 6Y8A - ARG SER LEU SEP ALA PRO GLY ASN n/a n/a
19 6Y8E - ARG SER PHE SEP GLU PRO PHE GLY n/a n/a
20 3IQV Kd = 6.6 uM FSC C36 H56 O12 C[C@@H]1[C....
21 4IEA Kd = 346 nM ARG SER ALA SEP GLU PRO SER LEU n/a n/a
22 6HN2 - ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
23 6Y58 Kd = 15.8 uM VAL TYR ARG SER LEU SEP PHE GLU n/a n/a
24 6FAW Kd = 2.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3K n/a n/a
25 5N75 - ARG SER HIS SEP SER PRO ALA SER LEU GLN n/a n/a
26 4DHN - 0KC C13 H18 N O5 P c1ccc(c(c1....
27 3MHR - ARG ALA HIS SEP SER PRO ALA SER LEU GLN n/a n/a
28 4DHP - Y07 C15 H12 Cl F3 N O5 P c1ccc(c(c1....
29 3LW1 Kd = 16.3 uM PHE LYS TPO GLU GLY PRO ASP SER ASP n/a n/a
30 3SP5 Kd = 0.56 uM LYS ARG ARG LYS SEP VAL n/a n/a
31 4DHU - 0KH C14 H12 Cl2 N O5 P c1ccc(c(c1....
32 6HMT Kd = 92 nM ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
33 6Y1D - LYS ARG ARG ARG LYS SEP CYS GLN ALA NH2 n/a n/a
34 6XY5 - LYS ARG ARG ARG LYS SEP CYS GLN ALA O4E n/a n/a
35 3O8I - M1T C7 H14 O4 COCC(=O)CC....
36 6Y18 - LYS ARG ARG ARG LYS SEP CYS GLN ALA O68 n/a n/a
37 6TJM - NE5 C24 H16 N2 O8 c1ccc(cc1)....
38 5OEH - 9SZ C42 H32 O8 P2 c1ccc2c(c1....
39 4DHT - 0KG C14 H20 N O5 P c1ccc(c(c1....
40 6HKF - ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
41 6Y3O - ARG LYS LEU SEP LEU GLN GLU ARG n/a n/a
42 6Y8D - VAL GLU HIS SEP LEU ASP ASN LYS n/a n/a
43 5LU1 - ARG ARG ALA SEP ALA PRO LEU PRO n/a n/a
44 3IQJ Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
45 4FR3 Kd = 0.07 uM 0V4 C27 H44 O8 C[C@@H]1[C....
46 5HF3 Kd = 13.4 uM ACE ARG THR PRO SEP LEU PRO THR 60H n/a n/a
47 5N5R - NV1 C13 H20 N2 O Cc1cccc(c1....
48 4DHM - 0KB C15 H13 F3 N O5 P c1ccc(c(c1....
49 4DAT - SER SER PHE TYR PRO SEP ALA GLU GLY n/a n/a
50 6Y8B - TYR ASP LEU SEP LEU PRO PHE PRO n/a n/a
51 6FI4 Kd = 2.2 uM PRO SEP LEU PRO DVA 60H n/a n/a
52 3IQU - GLN ARG SER THR SEP THR n/a n/a
53 4DHQ - Y06 C14 H13 Cl N O5 P c1ccc(c(c1....
54 4DHR - Y04 C14 H13 Cl N O5 P c1ccc(c(c1....
55 4Y3B ic50 = 90.1 uM 49F C7 H15 N O COCC[C@@H]....
56 5N5T - SER HIS SEP SER PRO ALA SER LEU n/a n/a
57 6HMU - ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
58 6XXC - LYS ARG ARG ARG LYS SEP CYS GLN ALA O3W n/a n/a
59 6FBW Kd = 16.5 uM ARG THR PRO SEP LEU PRO GLY D4K n/a n/a
60 6FAV Kd = 4.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3Q n/a n/a
61 5MXO - FSC C36 H56 O12 C[C@@H]1[C....
62 6TL3 - NJW C24 H17 N3 O7 c1ccc(cc1)....
63 6FAU Kd = 3.6 uM ACE ARG THR PRO SEP LEU PRO GLY D3W n/a n/a
64 1QJB Ki = 416 nM ALA ARG SER HIS SEP TYR PRO ALA n/a n/a
65 6FNA - DWE C50 H66 N6 O20 P2 c1ccc(c(c1....
66 4N84 Kd = 41 nM GLY MKD LEU ASP MKD LEU ASP LEU ALA SER n/a n/a
67 1QJA Kd = 416 nM ARG LEU TYR HIS SEP LEU PRO ALA n/a n/a
68 6FNC - DWK C40 H48 N4 O15 P2 c1ccc(c(c1....
69 6FN9 ic50 = 284 uM DW8 C27 H38 N3 O10 P CCCNC(=O)C....
70 2C1N - ALA ARG LYS SEP THR GLY GLY LYS n/a n/a
71 2V7D Kd = 261 nM LYS SER ALA TPO THR THR VAL MET ASN PRO n/a n/a
72 6FNB - DWQ C59 H84 N6 O22 P2 c1ccc(c(c1....
73 3NKX Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
74 2BR9 - ARG ARG GLN ARG SEP ALA PRO n/a n/a
75 2C63 - ARG ALA ILE SEP LEU PRO n/a n/a
76 5NWI Kd = 0.69 uM TYR PHE SER SEP ASN n/a n/a
77 1O9D Kd = 2.5 uM GLN SER TYR TPO VAL n/a n/a
78 5NWJ - HIS LEU TYR PHE SER SEP ASN n/a n/a
79 3E6Y Kd = 2.5 uM CW1 C34 H52 O12 C[C@@H]1[C....
50% Homology Family (79)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 6Y3W - LYS ARG ARG ARG LYS SEP CYS GLN ALA NH2 O85 n/a n/a
2 6HKB - ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
3 6FI5 Kd = 3 uM THR PRO SEP LEU PRO DAL 60H n/a n/a
4 5BTV Kd = 140 uM GLY SEP LEU GLY n/a n/a
5 6W0L - ALA ARG VAL SER MET ARG ARG MET SEP ASN n/a n/a
6 6XWD Kd = 2.18 uM ASN LYS ASN ALA ASN SEP SER PRO VAL n/a n/a
7 4Y32 ic50 = 90.1 uM ARG THR PRO SEP LEU PRO THR 49F n/a n/a
8 4Y5I ic50 = 301.3 uM ACE ARG THR PRO SEP LEU PRO THR PIP n/a n/a
9 6FBB - SER ARG SEP SER PRO n/a n/a
10 5N5W - 8OE C11 H8 Cl2 N2 O c1cc(ccc1N....
11 6FBY Kd = 9.3 uM ACE ARG THR PRO SEP LEU PRO GLY D4H n/a n/a
12 6Y3M - GLN SER TYR TPO VAL n/a n/a
13 6HHP Kd = 32 nM ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
14 4DHS - Y03 C14 H12 Cl2 N O5 P c1ccc(c(c1....
15 6Y3S - ASN ALA ARG SER ALA SEP PHE SER GLN GLY n/a n/a
16 6GHP - ACE LYS ARG ARG LYS SEP VAL n/a n/a
17 4DHO - Y09 C15 H16 N O6 P COc1cccc(c....
18 6Y8A - ARG SER LEU SEP ALA PRO GLY ASN n/a n/a
19 6Y8E - ARG SER PHE SEP GLU PRO PHE GLY n/a n/a
20 3IQV Kd = 6.6 uM FSC C36 H56 O12 C[C@@H]1[C....
21 4IEA Kd = 346 nM ARG SER ALA SEP GLU PRO SER LEU n/a n/a
22 6HN2 - ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
23 6Y58 Kd = 15.8 uM VAL TYR ARG SER LEU SEP PHE GLU n/a n/a
24 6FAW Kd = 2.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3K n/a n/a
25 5N75 - ARG SER HIS SEP SER PRO ALA SER LEU GLN n/a n/a
26 4DHN - 0KC C13 H18 N O5 P c1ccc(c(c1....
27 3MHR - ARG ALA HIS SEP SER PRO ALA SER LEU GLN n/a n/a
28 4DHP - Y07 C15 H12 Cl F3 N O5 P c1ccc(c(c1....
29 3LW1 Kd = 16.3 uM PHE LYS TPO GLU GLY PRO ASP SER ASP n/a n/a
30 3SP5 Kd = 0.56 uM LYS ARG ARG LYS SEP VAL n/a n/a
31 4DHU - 0KH C14 H12 Cl2 N O5 P c1ccc(c(c1....
32 6HMT Kd = 92 nM ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
33 6Y1D - LYS ARG ARG ARG LYS SEP CYS GLN ALA NH2 n/a n/a
34 6XY5 - LYS ARG ARG ARG LYS SEP CYS GLN ALA O4E n/a n/a
35 3O8I - M1T C7 H14 O4 COCC(=O)CC....
36 6Y18 - LYS ARG ARG ARG LYS SEP CYS GLN ALA O68 n/a n/a
37 6TJM - NE5 C24 H16 N2 O8 c1ccc(cc1)....
38 5OEH - 9SZ C42 H32 O8 P2 c1ccc2c(c1....
39 4DHT - 0KG C14 H20 N O5 P c1ccc(c(c1....
40 6HKF - ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
41 6Y3O - ARG LYS LEU SEP LEU GLN GLU ARG n/a n/a
42 6Y8D - VAL GLU HIS SEP LEU ASP ASN LYS n/a n/a
43 5LU1 - ARG ARG ALA SEP ALA PRO LEU PRO n/a n/a
44 3IQJ Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
45 4FR3 Kd = 0.07 uM 0V4 C27 H44 O8 C[C@@H]1[C....
46 5HF3 Kd = 13.4 uM ACE ARG THR PRO SEP LEU PRO THR 60H n/a n/a
47 5N5R - NV1 C13 H20 N2 O Cc1cccc(c1....
48 4DHM - 0KB C15 H13 F3 N O5 P c1ccc(c(c1....
49 4DAT - SER SER PHE TYR PRO SEP ALA GLU GLY n/a n/a
50 6Y8B - TYR ASP LEU SEP LEU PRO PHE PRO n/a n/a
51 6FI4 Kd = 2.2 uM PRO SEP LEU PRO DVA 60H n/a n/a
52 3IQU - GLN ARG SER THR SEP THR n/a n/a
53 4DHQ - Y06 C14 H13 Cl N O5 P c1ccc(c(c1....
54 4DHR - Y04 C14 H13 Cl N O5 P c1ccc(c(c1....
55 4Y3B ic50 = 90.1 uM 49F C7 H15 N O COCC[C@@H]....
56 5N5T - SER HIS SEP SER PRO ALA SER LEU n/a n/a
57 6HMU - ALA GLU GLY PHE PRO ALA TPO VAL n/a n/a
58 6XXC - LYS ARG ARG ARG LYS SEP CYS GLN ALA O3W n/a n/a
59 6FBW Kd = 16.5 uM ARG THR PRO SEP LEU PRO GLY D4K n/a n/a
60 6FAV Kd = 4.7 uM ACE ARG THR PRO SEP LEU PRO GLY D3Q n/a n/a
61 5MXO - FSC C36 H56 O12 C[C@@H]1[C....
62 6TL3 - NJW C24 H17 N3 O7 c1ccc(cc1)....
63 6FAU Kd = 3.6 uM ACE ARG THR PRO SEP LEU PRO GLY D3W n/a n/a
64 1QJB Ki = 416 nM ALA ARG SER HIS SEP TYR PRO ALA n/a n/a
65 6FNA - DWE C50 H66 N6 O20 P2 c1ccc(c(c1....
66 4N84 Kd = 41 nM GLY MKD LEU ASP MKD LEU ASP LEU ALA SER n/a n/a
67 1QJA Kd = 416 nM ARG LEU TYR HIS SEP LEU PRO ALA n/a n/a
68 6FNC - DWK C40 H48 N4 O15 P2 c1ccc(c(c1....
69 6FN9 ic50 = 284 uM DW8 C27 H38 N3 O10 P CCCNC(=O)C....
70 2C1N - ALA ARG LYS SEP THR GLY GLY LYS n/a n/a
71 2V7D Kd = 261 nM LYS SER ALA TPO THR THR VAL MET ASN PRO n/a n/a
72 6FNB - DWQ C59 H84 N6 O22 P2 c1ccc(c(c1....
73 3NKX Kd = 7.5 uM GLN ARG SER THR SEP THR PRO ASN VAL HIS n/a n/a
74 2BR9 - ARG ARG GLN ARG SEP ALA PRO n/a n/a
75 2C63 - ARG ALA ILE SEP LEU PRO n/a n/a
76 5NWI Kd = 0.69 uM TYR PHE SER SEP ASN n/a n/a
77 1O9D Kd = 2.5 uM GLN SER TYR TPO VAL n/a n/a
78 5NWJ - HIS LEU TYR PHE SER SEP ASN n/a n/a
79 3E6Y Kd = 2.5 uM CW1 C34 H52 O12 C[C@@H]1[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DWK; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 DWK 1 1
2 DWE 0.734694 0.953846
3 DWQ 0.68932 0.984127
4 DW8 0.633663 0.939394
5 Y06 0.511111 0.757576
6 0KB 0.494624 0.769231
7 Y09 0.483871 0.8125
8 Y03 0.44086 0.757576
Similar Ligands (3D)
Ligand no: 1; Ligand: DWK; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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