Receptor
PDB id Resolution Class Description Source Keywords
4F00 1.95 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH AN APIDAECIN FRAGMENT FROM THE BUMBLEBEE (RESI1 1) ESCHERICHIA COLI CHAPERONE PEPTIDE BINDING MODE CHAPERONE-IMMUNE SYSTEM COM
Ref.: STRUCTURAL STUDIES ON THE FORWARD AND REVERSE BINDI OF PEPTIDES TO THE CHAPERONE DNAK. J.MOL.BIOL. V. 425 2463 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO B:5;
 Valid;
 none;
 submit data
782.984 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EZW 1.8 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE DESIGNER PEPTIDE NRLLLTG ESCHERICHIA COLI CHAPERONE CHAPERONE-PEPTIDE BINDING PROTEIN COMPLEX
Ref.: STRUCTURAL STUDIES ON THE FORWARD AND REVERSE BINDI OF PEPTIDES TO THE CHAPERONE DNAK. J.MOL.BIOL. V. 425 2463 2013
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4EZX Kd = 1.6 uM ASN ARG LEU MET LEU THR GLY n/a n/a
2 4R5I Kd ~ 10 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
3 4JWI - PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 n/a n/a
4 4EZQ Kd = 6.3 uM PRO PRO ARG PRO ILE TYR ASN ARG ASN n/a n/a
5 4EZR Kd = 6.3 uM SER HIS PRO ARG PRO ILE ARG VAL n/a n/a
6 4EZZ Kd = 6.4 uM GLU LEU PRO LEU VAL LYS ILE n/a n/a
7 4F00 - ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO n/a n/a
8 1DKX - ASN ARG LEU LEU LEU THR GLY n/a n/a
9 4E81 - ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO n/a n/a
10 1DKZ - ASN ARG LEU LEU LEU THR GLY n/a n/a
11 4EZT Kd = 7.4 uM PRO ARG ARG PRO VAL ILE MET ARG ARG n/a n/a
12 4EZW Kd = 1 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
13 4EZY Kd = 2.26 uM ASN ARG LEU ILE LEU THR GLY n/a n/a
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4EZX Kd = 1.6 uM ASN ARG LEU MET LEU THR GLY n/a n/a
2 4R5I Kd ~ 10 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
3 4JWI - PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 n/a n/a
4 4EZQ Kd = 6.3 uM PRO PRO ARG PRO ILE TYR ASN ARG ASN n/a n/a
5 4EZR Kd = 6.3 uM SER HIS PRO ARG PRO ILE ARG VAL n/a n/a
6 4EZZ Kd = 6.4 uM GLU LEU PRO LEU VAL LYS ILE n/a n/a
7 4F00 - ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO n/a n/a
8 1DKX - ASN ARG LEU LEU LEU THR GLY n/a n/a
9 4E81 - ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO n/a n/a
10 1DKZ - ASN ARG LEU LEU LEU THR GLY n/a n/a
11 4EZT Kd = 7.4 uM PRO ARG ARG PRO VAL ILE MET ARG ARG n/a n/a
12 4EZW Kd = 1 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
13 4EZY Kd = 2.26 uM ASN ARG LEU ILE LEU THR GLY n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4EZX Kd = 1.6 uM ASN ARG LEU MET LEU THR GLY n/a n/a
2 4R5I Kd ~ 10 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
3 4JWI - PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 n/a n/a
4 4EZQ Kd = 6.3 uM PRO PRO ARG PRO ILE TYR ASN ARG ASN n/a n/a
5 4EZR Kd = 6.3 uM SER HIS PRO ARG PRO ILE ARG VAL n/a n/a
6 4EZZ Kd = 6.4 uM GLU LEU PRO LEU VAL LYS ILE n/a n/a
7 4F00 - ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO n/a n/a
8 1DKX - ASN ARG LEU LEU LEU THR GLY n/a n/a
9 4E81 - ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO n/a n/a
10 1DKZ - ASN ARG LEU LEU LEU THR GLY n/a n/a
11 4EZT Kd = 7.4 uM PRO ARG ARG PRO VAL ILE MET ARG ARG n/a n/a
12 4EZW Kd = 1 uM ASN ARG LEU LEU LEU THR GLY n/a n/a
13 4EZY Kd = 2.26 uM ASN ARG LEU ILE LEU THR GLY n/a n/a
14 1U00 - GLU LEU PRO PRO VAL LYS ILE HIS CYS n/a n/a
15 4PO2 - ASN ARG LEU LEU LEU THR GLY n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 1 1
2 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.531915 0.909091
3 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.464789 0.819444
4 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.462687 0.919355
5 PRO GLN PTR GLU PTR ILE PRO ALA 0.452703 0.816901
6 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.451852 0.919355
7 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.450331 0.842857
8 PRO SER TYR SEP PRO THR SEP PRO SER 0.447552 0.777778
9 PRO GLN PTR GLU GLU ILE PRO ILE 0.445946 0.84058
10 PRO GLN PTR ILE PTR VAL PRO ALA 0.439189 0.830986
11 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.434483 0.878788
12 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.431655 0.815385
13 TRP GLU TYR ILE PRO ASN VAL 0.427673 0.84058
14 TYR TYR SER ILE ILE PRO HIS SER ILE 0.426667 0.842857
15 GLN ASN TYR PRO ILE VAL GLN 0.426573 0.876923
16 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.423358 0.903226
17 LEU PHE GLY TYR PRO VAL TYR VAL 0.421769 0.890625
18 ALA TRP VAL ILE PRO ALA 0.41791 0.828125
19 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.415584 0.909091
20 PRO ARG GLY TYR PRO GLY GLN VAL 0.414966 0.904762
21 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.414474 0.921875
22 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.414474 0.892308
23 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.411765 0.835821
24 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.409396 0.893939
25 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.409091 0.890625
26 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.405229 0.890625
27 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.405229 0.890625
28 PRO GLY VAL TYR 0.404959 0.806452
29 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.402685 0.865672
30 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.402597 0.842857
31 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.401408 0.876923
32 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.401316 0.84058
33 GLU PRO VAL GLU THR THR ASP TYR 0.4 0.861538
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO; 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 : 4EZW; Ligand: ASN ARG LEU LEU LEU THR GLY; 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: 4ezw.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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