Receptor
PDB id Resolution Class Description Source Keywords
5MFH 2 Å NON-ENZYME: OTHER DESIGNED ARMADILLO REPEAT PROTEIN YIIIM5AII IN COMPLEX WITH (RR)5 SYNTHETIC CONSTRUCT DESIGNED ARMADILLO REPEAT PROTEIN PEPTIDE BINDING DE NOVO
Ref.: CURVATURE OF DESIGNED ARMADILLO REPEAT PROTEINS ALL MODULAR PEPTIDE BINDING. J. STRUCT. BIOL. V. 201 108 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
B:304;
C:304;
C:307;
C:302;
C:305;
C:301;
B:302;
B:305;
A:304;
B:301;
C:303;
A:305;
A:306;
D:301;
A:308;
C:306;
B:303;
A:303;
A:307;
A:302;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG F:1;
E:1;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.207;
Atoms found LESS than expected: % Diff = 0.207;
 submit data
1416.79 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AEI 1.83 Å NON-ENZYME: OTHER DESIGNED ARMADILLO REPEAT PROTEIN YIIIM5AII IN COMPLEX WITH PEPTIDE (KR)5 SYNTHETIC CONSTRUCT DE NOVO PROTEIN PROTEIN-PEPTIDE COMPLEX REPEAT PROTEIN SOPROTEIN ALPHA-HELICAL PROTEIN
Ref.: STRUCTURE AND ENERGETIC CONTRIBUTIONS OF A DESIGNED PEPTIDE-BINDING PROTEIN WITH PICOMOLAR AFFINITY. J.AM.CHEM.SOC. V. 138 3526 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5MFH - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
2 5MFF - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
3 5AEI Kd = 1.1 nM LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG n/a n/a
4 5MFE - ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
5 5MFG - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5MFH - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
2 5MFF - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
3 5AEI Kd = 1.1 nM LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5MFK - LYS ARG LYS ARG LYS ARG LYS ARG n/a n/a
2 4D49 - ARG C6 H15 N4 O2 C(C[C@@H](....
3 5MFJ - LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG n/a n/a
4 5MFI - LYS ARG LYS ARG LYS ARG LYS ARG n/a n/a
5 5MFH - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
6 5MFF - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
7 5AEI Kd = 1.1 nM LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG n/a n/a
8 5MFE - ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
9 5MFG - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG ARG ARG ARG ARG ARG ARG ARG 1 1
2 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 1 1
3 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.80303 0.97561
4 THR ALA ARG M3L SER THR 0.608108 0.689655
5 BEZ NLE LYS ARG OAR 0.573529 0.925
6 ARG ASP 0.553846 0.863636
7 ALA ARG VAL SER MET ARG ARG MET SEP ASN 0.533333 0.666667
8 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.531646 0.8125
9 VAL ARG MET 0.513158 0.770833
10 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.511905 0.869565
11 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.5 0.886364
12 ARG ARG ARG GLU ARG SER PRO THR ARG 0.495327 0.634921
13 GLU ALY ARG 0.488095 0.829787
14 ARG GLU 0.478261 0.883721
15 ALA ARG M3L SER 0.47561 0.689655
16 LYS LYS ARG LEU SER VAL GLU 0.461538 0.764706
17 GLY ALA ARG 0.458333 0.860465
18 ACE THR ARG GLU 0.458333 0.791667
19 ACE LYS ARG ARG LYS SEP VAL 0.456522 0.714286
20 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.453608 0.606061
21 MET ARG THR GLY ASN ALA XSN 0.452055 0.782609
22 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.448276 0.655738
23 ARG VAL 0.447761 0.822222
24 ARG ALA ARG 0.445946 0.926829
25 ALA ILE ARG SER 0.445783 0.791667
26 ACE ARG LYS VAL ARG MET 5XU 0.439024 0.791667
27 LYS ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.438356 0.673077
28 ALA TYR ARG 0.435294 0.76
29 CYS ALA ARG ALA TYR 0.434211 0.860465
30 ACE ALA ARG THR LYS GLN 0.433333 0.795918
31 ARG ASP ARG ALA ALA LYS LEU 0.431818 0.829787
32 AAR 0.431034 0.825
33 ALA ARG THR LYS GLN THR ALA ARG LYS 0.43 0.8
34 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.426966 0.76
35 ALA ARG THR LYS GLN THR ALA ARG 0.423913 0.78
36 ALA MET ARG VAL 0.421687 0.791667
37 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.419048 0.727273
38 ARG GLY ARG ALA 2MR GLY GLN GLU 0.414141 0.869565
39 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.413462 0.727273
40 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.410526 0.661017
41 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.404494 0.722222
42 ALA ARG 9AT 0.4 0.791667
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AEI; Ligand: LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG; 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: 5aei.bio3) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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