Receptor
PDB id Resolution Class Description Source Keywords
1EE4 2.1 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF YEAST KARYOPHERIN (IMPORTIN) ALPHA IN A COMPLEX WITH A C-MYC NLS PEPTIDE SACCHAROMYCES CEREVISIAE ARM REPEAT TRANSPORT PROTEIN
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF THE SPECIFIC YET VERSATILE RECOGNITION OF DISTINCT NUCLEAR LOCALIZATION SIGNALS BY KARYOPHERIN ALPHA. STRUCTURE FOLD.DES. V. 8 329 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRO ALA ALA LYS ARG VAL LYS LEU ASP C:320;
D:323;
E:320;
F:323;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
459.616 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EE4 2.1 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF YEAST KARYOPHERIN (IMPORTIN) ALPHA IN A COMPLEX WITH A C-MYC NLS PEPTIDE SACCHAROMYCES CEREVISIAE ARM REPEAT TRANSPORT PROTEIN
Ref.: CRYSTALLOGRAPHIC ANALYSIS OF THE SPECIFIC YET VERSATILE RECOGNITION OF DISTINCT NUCLEAR LOCALIZATION SIGNALS BY KARYOPHERIN ALPHA. STRUCTURE FOLD.DES. V. 8 329 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1EE4 - PRO ALA ALA LYS ARG VAL LYS LEU ASP n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1EE4 - PRO ALA ALA LYS ARG VAL LYS LEU ASP n/a n/a
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4RXH Kd = 1.23 uM PRO PRO LYS LYS LYS ARG LYS VAL n/a n/a
2 1EE4 - PRO ALA ALA LYS ARG VAL LYS LEU ASP n/a n/a
3 4U54 Kd = 8.7 mM 3C5 C13 H14 N2 CNCc1cccc(....
4 4U5U Kd = 1.3 mM 3D2 C18 H24 N4 O c1cc(cc(c1....
5 4U5V Kd = 0.9 mM RH2 C16 H22 N4 O S c1cc(cnc1)....
6 4U5N Kd = 3.3 mM 3D4 C33 H45 N7 O5 C[C@H]([C@....
7 4U5O Kd = 3.8 mM 3D5 C18 H24 N4 O c1cc(cnc1)....
8 1Y2A Kd ~ 45 nM GLY LYS ILE SER LYS HIS TRP THR GLY ILE n/a n/a
9 4U5S Kd = 3.9 mM 3D0 C30 H45 N7 O6 C[C@@H]([C....
10 3OQS - VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PRO ALA ALA LYS ARG VAL LYS LEU ASP; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ALA ALA LYS ARG VAL LYS LEU ASP 1 1
2 LYS ARG LYS ARG LYS ARG LYS ARG 0.605263 0.909091
3 LYS ARG LYS 0.597222 0.888889
4 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.581081 0.869565
5 ARG ILE ALA ALA ALA 0.56 0.866667
6 LYS ALA ALA ARG M3L SER ALA 0.547368 0.716667
7 ARG ASP ALA ALA 0.539474 0.829787
8 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.531915 0.87234
9 ARG ARG ARG ARG ARG ARG ARG ARG 0.526316 0.886364
10 ALA PRO ALA LEU ARG VAL VAL LYS 0.522727 0.934783
11 LYS ILE ALA ALA 0.520548 0.688889
12 ARG ARG ALA ALA 0.512821 0.869565
13 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.511628 0.823529
14 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.511111 0.796296
15 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.509091 0.741379
16 ACE ARG LYS VAL ARG MET 5XU 0.5 0.854167
17 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.5 0.847826
18 ALA ARG THR ALY GLN THR ALA 0.5 0.792453
19 ACE ALA ARG THR LYS GLN 0.5 0.857143
20 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.5 0.823529
21 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.488095 0.836735
22 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.483146 0.777778
23 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.479592 0.728814
24 ALA ARG THR MLY GLN THR ALA 0.479592 0.728814
25 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.479592 0.704918
26 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.479592 0.704918
27 ALA ARG THR M3L GLN THR ALA 0.479592 0.704918
28 LYS VAL LYS 0.472973 0.777778
29 ARG VAL 0.472222 0.866667
30 ALA ARG LYS LEU ASP 0.471264 0.895833
31 ALA ALA LEU THR ARG ALA 0.468085 0.82
32 ARG ARG ALA THR LYS MET NH2 0.464646 0.763636
33 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.461538 0.826923
34 THR ALA ARG M3L SER THR 0.45977 0.741379
35 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.456522 0.784314
36 ALA ARG TPO LYS 0.450549 0.75
37 LYS ARG ARG LYS SEP VAL 0.445652 0.767857
38 ARG ASP ARG ALA ALA LYS LEU 0.444444 0.934783
39 GLU ALY ARG 0.443182 0.854167
40 ALA ILE ARG SER 0.443182 0.816327
41 ARG ARG ARG GLU THR GLN VAL 0.44086 0.803922
42 LYS LYS LYS ALA 0.44 0.733333
43 ARG LEU GLY GLU SER 0.4375 0.869565
44 ALA ARG THR LYS GLN THR ALA ARG LYS 0.436893 0.823529
45 ALA ARG THR LYS GLN THR ALA ARG 0.436893 0.823529
46 ARG ARG GLY ILE NH2 0.436782 0.833333
47 ARG SER ARG 0.43038 0.745098
48 ASN ARG LEU ILE LEU THR GLY 0.428571 0.854167
49 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.426087 0.741379
50 ALA LYS ALA ILE ALA 0.425287 0.733333
51 ARG ALA ARG 0.425 0.863636
52 LYS LYS LYS 0.424658 0.711111
53 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.424242 0.741379
54 GLN ARG ALA THR LYS MET NH2 0.423077 0.763636
55 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.423077 0.792453
56 PTR LEU ARG VAL ALA 0.420561 0.672131
57 ALA MET ARG VAL 0.420455 0.854167
58 LYS CYS VAL VAL MET 0.420455 0.686275
59 ARG ARG GLY LEU NH2 0.420455 0.87234
60 ARG GLU ALA ALA 0.418605 0.869565
61 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.418182 0.803922
62 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.418182 0.803922
63 SER ARG LYS ILE ASP ASN LEU ASP 0.415929 0.767857
64 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.414634 0.888889
65 LYS PRO VAL LEU ARG THR ALA 0.413793 0.68254
66 LYS ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.4125 0.745098
67 LYS NLE LYS 0.410256 0.6875
68 VAL ALA ARG SER 0.406977 0.854167
69 GLY ASP GLU VAL LYS VAL PHE ARG 0.405172 0.843137
70 ALA LYS ALA ALA 0.405063 0.767442
71 LYS ALA SER VAL GLY 0.404494 0.686275
72 ALA ARG THR M3L GLN THR ALA ARG LYS 0.403846 0.704918
73 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.403846 0.763636
74 ARG ARG GLY CYS NH2 0.402299 0.808511
75 ALA ARG M3L SER 0.402174 0.741379
76 ARG PRO LYS ARG ILE ALA 0.401786 0.7
77 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.4 0.72
78 LYS DAB LYS 0.4 0.695652
79 ARG ARG LEU ILE PHE NH2 0.4 0.836735
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EE4; Ligand: PRO ALA ALA LYS ARG VAL LYS LEU ASP; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 1ee4.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RW3 TDA 0.007869 0.40166 2.64901
2 1JZN BGC GAL 0.01149 0.41058 2.96296
3 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.01927 0.40084 3.11284
4 5OCA 9QZ 0.001535 0.4854 6.91244
5 1MUU SUC 0.01601 0.41102 7.80142
6 5V4R MGT 0.01081 0.43094 8.64198
7 1M2Z BOG 0.0006017 0.48656 12.4514
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