Receptor
PDB id Resolution Class Description Source Keywords
3FWV 2.2 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF A REDESIGNED TPR PROTEIN, T-MOD(VMY), I WITH MEEVF PEPTIDE HOMO SAPIENS TETRATRICOPEPTIDE REPEAT PROTEIN (TPR) PROTEIN-PEPTIDE COMPDESIGNED PROTEIN TPR NUCLEUS PHOSPHOPROTEIN TPR REPEATCHAPERONE
Ref.: REDESIGN OF A PROTEIN-PEPTIDE INTERACTION: CHARACTE AND APPLICATIONS PROTEIN SCI. V. 18 762 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE MET GLU GLU VAL PHE C:0;
D:0;
 Valid;
Valid;
 none;
none;
 Kd = 2.3 uM
692.767 n/a S(CCC...
NI A:3;
A:5;
B:2;
B:4;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ELR 1.9 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE TPR2A DOMAIN OF HOP IN COMPLEX WITH PEPTIDE MEEVD HOMO SAPIENS HOP TPR-DOMAIN PEPTIDE-COMPLEX HELICAL REPEAT HSP90 PROBINDING CHAPERONE
Ref.: STRUCTURE OF TPR DOMAIN-PEPTIDE COMPLEXES: CRITICAL IN THE ASSEMBLY OF THE HSP70-HSP90 MULTICHAPERONE M CELL(CAMBRIDGE,MASS.) V. 101 199 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1ELR Kd = 11 uM ACE MET GLU GLU VAL ASP n/a n/a
2 3FWV Kd = 2.3 uM ACE MET GLU GLU VAL PHE n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1ELR Kd = 11 uM ACE MET GLU GLU VAL ASP n/a n/a
2 3FWV Kd = 2.3 uM ACE MET GLU GLU VAL PHE n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1ELR Kd = 11 uM ACE MET GLU GLU VAL ASP n/a n/a
2 3FWV Kd = 2.3 uM ACE MET GLU GLU VAL PHE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE MET GLU GLU VAL PHE; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE MET GLU GLU VAL PHE 1 1
2 ACE MET GLU GLU VAL ASP 0.675 0.911111
3 ACE PHE ASP GLU MET GLU GLU CYS 0.619565 0.914894
4 VAL GLN GLN GLU SER SER PHE VAL MET 0.598039 0.826923
5 ALA GLU THR PHE 0.574713 0.7
6 ASP THR GLU MET GLU GLU VAL ASP 0.527473 0.851064
7 GLU THR LEU GLU ASP SER VAL PHE 0.522222 0.673077
8 CYS VAL PHE MET 0.521277 0.851064
9 ACE MET LEU SER VAL GLU GLU GLU GLY 0.51 0.788462
10 ASP ALA ASP GLU GLU ASP PHE 0.505263 0.75
11 ACE VAL PHE PHE ALA GLU ASP NH2 0.5 0.75
12 ASP PHE GLU GLU ILE 0.489583 0.787234
13 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.485437 0.711538
14 ARG VAL LEU PHE GLU ALA MET 0.483333 0.781818
15 THR LYS CYS VAL PHE MET 0.472727 0.777778
16 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.472222 0.618182
17 ACE LEU PHE 0.46988 0.795455
18 THR ASN GLU PHE ALA PHE 0.469388 0.68
19 PHE GLU ASP LEU ARG VAL SER SER PHE 0.467742 0.639344
20 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.467742 0.639344
21 GLY SER LYS MET GLU GLU VAL ASP 0.466667 0.714286
22 ACE ASP GLU VAL ASP 0QE 0.466667 0.714286
23 GLU LEU ASP 1OL VAL GLU PHE 0.466102 0.77551
24 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.46087 0.690909
25 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.460674 0.723404
26 GLU VAL ASN 1OL ALA GLU PHE 0.454545 0.745098
27 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.452991 0.678571
28 SER ARG MET GLU GLU VAL ASP 0.448598 0.754717
29 ALA PHE 0.443038 0.622222
30 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.440945 0.65
31 ACE THR GLU ASP VAL VAL CYS CYS 0.44 0.686275
32 THR ASN GLU PHE TYR PHE 0.44 0.6
33 ASP ARG VAL TYR 0.438776 0.711538
34 ACE 1PA GLU GLU ILE 0.4375 0.844444
35 LEU PRO PHE GLU LYS SER THR VAL MET 0.434783 0.641791
36 ALA GLU THR PHE TYR VAL ASP GLY 0.433628 0.642857
37 SER GLY ILE PHE LEU GLU THR SER 0.432432 0.703704
38 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.430894 0.644068
39 ALA ILE PHE GLN SER SER MET THR LYS 0.427419 0.736842
40 PRO GLU SEP LEU GLU SER CYS PHE 0.426087 0.65
41 ALA VAL TYR ASN PHE ALA THR MET 0.421488 0.719298
42 ALA SER ASN GLU ASN MET GLU THR MET 0.419048 0.709091
43 PHE LEU GLU LYS 0.417476 0.8125
44 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.416667 0.698113
45 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.416 0.619048
46 ACE SER LEU ASN PHE 0.414141 0.698113
47 ALA GLU ASP ASP VAL GLU 0.413043 0.708333
48 GLY ASP GLU VAL LYS VAL PHE ARG 0.412698 0.666667
49 PRO 0A1 VAL PSA ALA MET THR 0.409449 0.741379
50 ACE GLN ALC ASP LEU PHE 0.408696 0.78
51 PHE VAL PHE LEU GLU ILE NH2 0.408696 0.770833
52 LEU PRO PHE GLU ARG ALA THR VAL MET 0.408163 0.605634
53 ACE LEU PHE PHE GLK CF0 GLU 0.408163 0.8125
54 LEU GLU PHE GLN GLY 0.40566 0.8125
55 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.404959 0.627119
56 HIS MET THR GLU VAL VAL ARG ARG CYS 0.40458 0.626866
57 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.404412 0.606061
58 ALA SER ASN GLU ASP MET GLU THR MET 0.40367 0.709091
59 LYS MET ASN THR GLN PHE THR ALA VAL 0.403101 0.767857
60 TYR GLN PHE 0.402062 0.634615
61 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.401575 0.690909
62 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.4 0.722222
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE MET GLU GLU VAL PHE; 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 : 1ELR; Ligand: ACE MET GLU GLU VAL ASP; 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: 1elr.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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