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
1449.91 n/a O=C([...
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 1256 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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 5MFF - ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
6 5AEI Kd = 1.1 nM LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG n/a n/a
7 5MFE - ARG ARG ARG ARG ARG ARG ARG ARG n/a n/a
8 5MFG - ARG ARG ARG ARG ARG ARG ARG ARG ARG 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 922 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
Ligand no: 1; Ligand: LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 1 1
2 LYS ARG LYS 0.927273 0.976744
3 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.821429 0.976744
4 LYS LYS LYS 0.727273 0.790698
5 LYS ARG LYS ARG LYS ARG LYS ARG 0.712121 0.953488
6 LYS DAB LYS 0.655172 0.772727
7 ALA ARG LYS LEU ASP 0.630137 0.857143
8 LYS NLE LYS 0.629032 0.723404
9 ARG SER ARG 0.625 0.854167
10 LYS GLN LYS 0.619048 0.795455
11 LYS NVA LYS 0.612903 0.73913
12 LYS GLU LYS 0.603175 0.772727
13 LYS LYS LYS ALA 0.596774 0.772727
14 ARG ASP ARG ALA ALA LYS LEU 0.592105 0.893617
15 LYS LYS 0.589286 0.72093
16 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.581081 0.869565
17 ARG ARG ALA ALA 0.57971 0.911111
18 LYS MET LYS 0.575758 0.693878
19 LYS ORN LYS 0.575758 0.837209
20 LYS DPP LYS 0.57377 0.755556
21 ARG ARG ARG ARG ARG ARG ARG ARG 0.573529 0.930233
22 ALA ARG 0.566667 0.863636
23 LYS LEU LYS 0.5625 0.723404
24 LYS ASN LYS 0.5625 0.744681
25 LYS CYS LYS 0.555556 0.777778
26 LYS SER LYS 0.555556 0.729167
27 LYS ASP LYS 0.546875 0.755556
28 ALA PRO ALA LEU ARG VAL VAL LYS 0.54321 0.893617
29 LYS HPE LYS 0.534247 0.73913
30 ARG GLU 0.523077 0.886364
31 ALA ARG TPO LYS 0.518519 0.781818
32 ARG ASP 0.515625 0.866667
33 LYS ARG ARG LYS SEP VAL 0.512195 0.767857
34 LYS ALA LYS 0.507692 0.772727
35 MET ALA ARG 0.506849 0.8
36 ARG ARG ALA THR LYS MET NH2 0.494505 0.763636
37 ALA LYS GLU LYS SER ASP 0.493506 0.734694
38 LYS VAL LYS 0.492537 0.73913
39 GLN LYS 0.492063 0.75
40 LYS ILE LYS 0.485714 0.723404
41 GLU LEU ARG ARG LYS MET MET TYR MET 0.485149 0.716667
42 LYS ALA ALA ARG M3L SER ALA 0.483871 0.688525
43 LYS THR LYS 0.478261 0.693878
44 VAL ALA ARG SER 0.473684 0.816327
45 LYS ALC LYS 0.472973 0.73913
46 ARG VAL 0.469697 0.826087
47 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.469388 0.677419
48 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.468354 0.836735
49 ARG GLU ALA ALA 0.467532 0.869565
50 LYS GLY GLY ALA ALY ARG HIS ARG 0.46729 0.741379
51 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.465753 0.888889
52 LYS HIS LYS 0.461538 0.673077
53 LYS TYR LYS 0.460526 0.666667
54 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.46 0.767857
55 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.457944 0.716667
56 SER SER ARG LYS GLU TYR TYR ALA 0.457447 0.75
57 THR ALA ARG M3L SER THR 0.45679 0.711864
58 LYS GLY LYS 0.455882 0.777778
59 THR LYS PRO ARG 0.452381 0.745455
60 ARG LEU GLY GLU SER 0.452055 0.755102
61 ARG ARG GLY ILE NH2 0.45 0.795918
62 ARG ARG GLY LEU NH2 0.45 0.795918
63 LYS THR LYS LEU LEU 0.45 0.653846
64 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.44898 0.724138
65 ARG ARG GLY CYS NH2 0.448718 0.847826
66 GLN ARG ALA THR LYS MET NH2 0.447917 0.732143
67 LYS ASN LEU 0.444444 0.666667
68 ALA ARG THR MLY GLN 0.444444 0.7
69 ALA LYS 0.442623 0.681818
70 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.442105 0.857143
71 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.440476 0.788462
72 ARG ASP ALA ALA 0.44 0.869565
73 GLU ALY ARG 0.439024 0.893617
74 GLY GLY LYS LYS LYS TYR ARG LEU 0.434343 0.736842
75 GLY GLY LYS LYS ARG TYR LYS LEU 0.434343 0.736842
76 GLY GLY ARG LYS LYS TYR LYS LEU 0.434343 0.736842
77 LYS TRP LYS 0.433735 0.62963
78 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.43299 0.792453
79 GLU LEU LYS ARG LYS MET ILE TYR MET 0.429825 0.688525
80 ALA ARG M3L SER 0.428571 0.711864
81 VAL LYS 0.428571 0.652174
82 SER GLU LEU GLU ILE LYS ARG TYR 0.427273 0.688525
83 ACE ARG LYS VAL ARG MET 5XU 0.426829 0.745098
84 LYS ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.424658 0.648148
85 ALA ARG THR M3L GLN THR ALA ARG 0.424242 0.693548
86 ARG PRO LYS ARG ILE ALA 0.423077 0.728814
87 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.422222 0.792453
88 LYS ALN LYS 0.421687 0.68
89 ARG ARG GLY MET NH2 0.421687 0.784314
90 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.420561 0.7
91 GLU LEU LYS TPO GLU ARG TYR 0.419643 0.661538
92 ALA LYS PHE ARG HIS ASP 0.417476 0.736842
93 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.417323 0.65625
94 ACE ALA ARG THR LYS GLN 0.41573 0.82
95 ALA MET ARG VAL 0.414634 0.745098
96 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.414414 0.683333
97 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.413793 0.745455
98 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.413043 0.792453
99 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.412844 0.666667
100 SER ARG LYS ILE ASP ASN LEU ASP 0.411215 0.767857
101 ALA PTR ARG 0.409091 0.706897
102 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.408696 0.728814
103 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.408163 0.823529
104 ARG ARG LEU ILE PHE NH2 0.408163 0.764706
105 SER ASP TYR GLN ARG LEU 0.408163 0.701754
106 SER PRO LYS ARG ILE ALA 0.40566 0.666667
107 ARG ARG ARG GLU THR GLN VAL 0.404494 0.769231
108 ALA ARG THR LYS GLN THR ALA ARG 0.40404 0.823529
109 ALA ARG THR LYS GLN THR ALA ARG LYS 0.40404 0.823529
110 ACE CSO ARG ALA THR LYS MET LEU 0.40367 0.671875
111 HIS GLU GLU LEU ALA LYS LEU 0.402439 0.6875
112 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.402174 0.82
113 LYS ARG ARG ARG HIS PRO SER 0.401786 0.677419
114 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.4 0.807692
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: 8
This union binding pocket(no: 1) in the query (biounit: 5aei.bio3) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KU0 ADE 0.02672 0.42626 None
2 4RW3 TDA 0.04158 0.40057 None
3 4I90 CHT 0.01905 0.42563 1.74825
4 1TV5 N8E 0.006235 0.46142 3.84615
5 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.01577 0.42204 4.8951
6 4UCC ZKW 0.03035 0.42491 5.5794
7 5OCA 9QZ 0.0004858 0.53758 7.93651
8 1M2Z BOG 0.0002183 0.55324 13.6187
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