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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
862.164 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 1443 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 1205 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 1039 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: 96
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 0.815385 0.97561
3 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.815385 0.97561
4 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.675325 0.833333
5 PRO PRO LYS LYS LYS ARG LYS VAL 0.671053 0.909091
6 LYS ARG LYS 0.630137 0.930233
7 THR ALA ARG M3L SER THR 0.5875 0.706897
8 GLU ALY ARG 0.583333 0.851064
9 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.566265 0.909091
10 ALA ARG THR LYS GLN THR ALA ARG 0.561798 0.8
11 ACE ALA ARG THR LYS GLN 0.539326 0.816327
12 ARG ASP ARG ALA ALA LYS LEU 0.528736 0.851064
13 ALA ARG THR LYS GLN THR ALA ARG LYS 0.525253 0.82
14 ARG ARG ALA ALA 0.518987 0.866667
15 ALA ARG M3L SER 0.517647 0.706897
16 BEZ NLE LYS ARG OAR 0.513158 0.902439
17 ARG ALA ARG 0.513158 0.904762
18 ASN LEU LEU GLN LYS LYS 0.511364 0.693878
19 ARG ARG ARG ARG SER TRP TYR 0.50505 0.689655
20 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.5 0.769231
21 ARG ASP 0.493151 0.844444
22 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.491525 0.672131
23 ARG ARG ALA THR LYS MET NH2 0.49 0.759259
24 ALA ARG LYS LEU ASP 0.483146 0.816327
25 ALA ARG LYS SEP THR GLY GLY LYS 0.481818 0.694915
26 LYS ALA ALA ARG M3L SER ALA 0.475248 0.683333
27 GLU GLU GLU ASP GLY TPO MET LYS ARG ASN 0.473214 0.66129
28 ALA ILE ARG SER 0.471264 0.77551
29 LYS PHE LYS 0.46988 0.75
30 PRO LYS THR PRO LYS LYS ALA LYS LYS LEU 0.467532 0.755556
31 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.467391 0.745098
32 ARG ARG GLY CYS NH2 0.463415 0.866667
33 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.46281 0.732143
34 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.461538 0.706897
35 LYS LYS LYS ALA 0.460526 0.772727
36 ALA ARG LYS ILE ASP ASN LEU ASP 0.458716 0.773585
37 ARG SER ARG 0.455696 0.8125
38 SER ARG LYS ILE ASP ASN LEU ASP 0.455357 0.732143
39 ARG ARG ARG VAL ARG 00S 0.452632 0.816327
40 LYS ARG ARG LYS SEP VAL 0.452632 0.732143
41 ARG ARG GLY LEU NH2 0.452381 0.829787
42 LYS LYS LYS 0.452055 0.790698
43 ARG ASP ALA ALA 0.451219 0.826087
44 PAC DLY DLY DAR 0.450549 0.833333
45 ARG LEU GLY GLU SER 0.45 0.787234
46 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.449541 0.745455
47 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.44898 0.677966
48 ASN ARG LEU ILE LEU THR GLY 0.447917 0.76
49 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.447154 0.672131
50 ARG ARG GLY ILE NH2 0.447059 0.829787
51 LYS ARG ARG ARG HIS PRO SER 0.444444 0.672131
52 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.441667 0.683333
53 ARG HIS LYS ALY LEU MET PHE LYS 0.44 0.655738
54 ASN ARG LEU LEU LEU THR GLY 0.43956 0.716981
55 GLU ARG GLY SER GLY ARG 0.4375 0.8
56 ALA PRO ALA LEU ARG VAL VAL LYS 0.4375 0.851064
57 ARG ARG ARG GLU ARG SER PRO THR ARG 0.435897 0.650794
58 GLY ASP GLU VAL LYS VAL PHE ARG 0.435897 0.769231
59 ARG ARG GLY MET NH2 0.431818 0.816327
60 ALA MET ARG VAL 0.431818 0.77551
61 GLY ALA ARG 0.43038 0.840909
62 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.428571 0.816327
63 ARG GLU 0.428571 0.863636
64 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.427419 0.672131
65 CYS ALA ARG ALA TYR 0.426829 0.840909
66 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.426357 0.677966
67 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.425926 0.788462
68 GLN THR ALA ARG M3L SER 0.425926 0.66129
69 GLN ARG ALA THR LYS MET NH2 0.425926 0.727273
70 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.425532 0.740741
71 ARG GLU ALA ALA 0.425287 0.826087
72 ARG PRO LYS ARG ILE ALA 0.424779 0.694915
73 SER SER ARG LYS GLU TYR TYR ALA 0.424528 0.714286
74 SER PRO LYS ARG ILE ALA 0.422018 0.645161
75 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.422018 0.745455
76 ARG GLY ASP 0.421687 0.826087
77 ALA ARG M3L SER CYS GLY GLY LYS 08P 0.419355 0.602941
78 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.418803 0.740741
79 ALA THR PRK ALA ALA ARG LYS SER 0.418367 0.641509
80 2UE DLY LYS DAR 0.418367 0.854167
81 ARG ARG LEU ILE PHE NH2 0.417476 0.795918
82 ACE ARG LYS VAL ARG MET 5XU 0.41573 0.77551
83 ALA ARG 9AT 0.4125 0.77551
84 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.411765 0.745455
85 GLY ARG GLY ASP SER PRO 0.410526 0.77551
86 GLY GLY ARG LYS LYS TYR LYS LEU 0.409091 0.701754
87 GLY GLY LYS LYS ARG TYR LYS LEU 0.409091 0.701754
88 GLY GLY LYS LYS LYS TYR ARG LEU 0.409091 0.701754
89 LYS NLE LYS 0.405063 0.723404
90 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.404762 0.844444
91 5JP PRO LYS ARG ILE ALA 0.403846 0.634921
92 ACE GLN THR ALA ARG BTK SER THR 0.40367 0.740741
93 HIS HIS ALA SER PRO ARG LYS 0.403101 0.625
94 LYS DAB LYS 0.402597 0.755556
95 ARG ILE PHE SER 0.401961 0.730769
96 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.401575 0.701754
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: 43
This union binding pocket(no: 1) in the query (biounit: 5aei.bio3) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1DTL BEP None
3 3KU0 ADE None
4 1NF8 BOG None
5 1ELW GLY PRO THR ILE GLU GLU VAL ASP None
6 4F4S EFO None
7 4RW3 TDA None
8 5VRH OLB 1.04895
9 4DE3 DN8 1.14068
10 1R6N 434 1.4218
11 4I90 CHT 1.74825
12 3VSV XYP 1.74825
13 5V3Y 5V8 2.0979
14 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.0979
15 4F06 PHB 2.0979
16 3UPY FOM 2.0979
17 3IHB GLU 2.19298
18 1Q7E MET 2.7972
19 4Q0A 4OA 2.7972
20 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
21 5LX9 OLB 3.16901
22 1XZ3 ICF 3.44828
23 1I0B PEL 3.4965
24 6DIO CIT 3.4965
25 1XVB 3BR 3.4965
26 1TV5 N8E 3.84615
27 3E70 GDP 4.26829
28 1ELR ACE MET GLU GLU VAL ASP 4.58015
29 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 4.8951
30 2BCG GER 5.24476
31 2GWH PCI 5.24476
32 4UCC ZKW 5.5794
33 4ZGM 32M 5.7377
34 5W97 CHD 6.13027
35 5ZCO CHD 6.13027
36 5Z84 CHD 6.13027
37 4OGQ 7PH 7.34266
38 2RH1 CLR 7.69231
39 5OCA 9QZ 7.93651
40 1KNM LAT 12.3077
41 4LSJ LSJ 13.1783
42 1M2Z BOG 13.6187
43 2Y69 CHD 28.5714
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