Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT C:1294;
A:1293;
C:1293;
A:1292;
B:1293;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG F:1;
E:1;
D:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 1.1 nM
861.156 n/a O=C(N...
CA C:1298;
B:1295;
C:1297;
B:1299;
B:1294;
B:1297;
A:1295;
B:1298;
C:1296;
A:1297;
A:1296;
C:1295;
B:1296;
 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;
 submit data
40.078 Ca [Ca+2...
GOL A:1294;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 1 1
2 ARG ARG ARG ARG ARG ARG ARG ARG 0.80303 0.97561
3 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.80303 0.97561
4 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.64557 0.833333
5 PHE ALN ARG ARG ARG ARG SLL ARG 00S 0.619048 0.891304
6 THR ALA ARG M3L SER THR 0.580247 0.706897
7 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.571429 0.909091
8 ACE LYS ARG ARG LYS SEP VAL 0.554348 0.732143
9 LYS LYS ARG LEU SER VAL GLU 0.543478 0.784314
10 ARG ASP ARG ALA ALA LYS LEU 0.534091 0.851064
11 ACE ALA ARG THR LYS GLN 0.533333 0.816327
12 ALA ARG THR LYS GLN THR ALA ARG 0.521739 0.8
13 BEZ NLE LYS ARG OAR 0.506494 0.902439
14 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.5 0.672131
15 ALA ARG THR LYS GLN THR ALA ARG LYS 0.490196 0.82
16 ARG ASP 0.486486 0.844444
17 ALA ARG VAL SER MET ARG ARG MET SEP ASN 0.484848 0.655738
18 LYS ARG LYS 0.481481 0.930233
19 ALA ARG M3L SER 0.477273 0.706897
20 VAL ARG MET 0.47619 0.755102
21 GLU ALY ARG 0.472527 0.851064
22 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.470085 0.706897
23 ALA ARG LYS LEU ASP 0.461538 0.816327
24 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.458333 0.694915
25 ASN LEU LEU GLN LYS LYS 0.456522 0.693878
26 PRO LYS THR PRO LYS LYS ALA LYS LYS LEU 0.455696 0.755556
27 GLU GLU GLU ASP GLY TPO MET LYS ARG ASN 0.452174 0.66129
28 ARG GLU 0.441558 0.863636
29 ALA ARG LYS SEP THR GLY GLY LYS 0.438596 0.694915
30 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.435644 0.769231
31 ARG ARG ARG GLU ARG SER PRO THR ARG 0.432203 0.650794
32 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.432 0.672131
33 PAC DLY DLY DAR 0.430108 0.833333
34 GLY ALA ARG 0.425 0.840909
35 GLY ASP GLU VAL LYS VAL PHE ARG 0.420168 0.769231
36 LYS ARG ARG LYS SEP VAL 0.418367 0.732143
37 ALA ILE ARG SER 0.417582 0.77551
38 ALA ARG LYS ILE ASP ASN LEU ASP 0.415929 0.773585
39 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.415842 0.677966
40 LYS LYS 0.410959 0.767442
41 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.410714 0.745455
42 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.408333 0.745455
43 LYS ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.407407 0.692308
44 SER SER ARG LYS GLU TYR TYR ALA 0.407407 0.714286
45 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.403361 0.740741
46 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.402062 0.745098
47 LYS ALA ALA ARG M3L SER ALA 0.401869 0.683333
48 SER ARG LYS ILE ASP ASN LEU ASP 0.401709 0.732143
49 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.401575 0.732143
50 2UE DLY LYS DAR 0.4 0.854167
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS ARG LYS ARG LYS ARG LYS ARG LYS 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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