Receptor
PDB id Resolution Class Description Source Keywords
4EZZ 2.05 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE DESIGNER PEPTIDE ELPLVKI ESCHERICHIA COLI CHAPERONE PEPTIDE BINDING MODE
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
GLU LEU PRO LEU VAL LYS ILE B:1;
Valid;
none;
Kd = 6.4 uM
811.035 n/a O=C([...
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: GLU LEU PRO LEU VAL LYS ILE; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU LEU PRO LEU VAL LYS ILE 1 1
2 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.566667 0.885246
3 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.56391 0.964286
4 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.55303 0.825397
5 GLU LYS PRO SER SER SER 0.547826 0.816667
6 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.545455 0.84375
7 LYS LEU THR PRO LEU CYS VAL THR LEU 0.530769 0.852459
8 SER SER GLY LYS VAL PRO LEU SER 0.519685 0.883333
9 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.506757 0.915254
10 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.496403 0.857143
11 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.489362 0.84127
12 SER SER GLY LYS VAL PRO LEU 0.484375 0.898305
13 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.47973 0.929825
14 LYS PRO VAL LEU ARG THR ALA 0.478261 0.8
15 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.477273 0.898305
16 ARG PRO LYS ARG ILE ALA 0.470149 0.852459
17 PHE PRO THR LYS ASP VAL ALA LEU 0.469388 0.854839
18 SER LEU ILE PRO TPO PRO ASP LYS 0.468531 0.782609
19 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.464516 0.857143
20 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.460526 0.753623
21 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.455882 0.85
22 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.45283 0.815385
23 ARG PRO LYS PRO LEU VAL ASP PRO 0.450382 0.806452
24 SER SER CYS PRO LEU SER LYS 0.446154 0.836066
25 LEU PRO PRO GLU GLU ARG LEU ILE 0.446043 0.885246
26 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.445255 0.836066
27 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.445255 0.836066
28 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.442857 0.836066
29 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.438849 0.868852
30 LEU PRO PHE ASP LYS THR THR ILE MET 0.43871 0.818182
31 THR THR ALA PRO SER LEU SER GLY LYS 0.43662 0.854839
32 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.43662 0.8125
33 LEU PRO PHE GLU LYS SER THR VAL MET 0.435897 0.791045
34 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.435065 0.80303
35 5JP PRO LYS ARG ILE ALA 0.433824 0.772727
36 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.433566 0.815385
37 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.432624 0.776119
38 LEU SER SER PRO VAL THR LYS SER PHE 0.432432 0.809524
39 TYR PRO LYS ARG ILE ALA 0.431507 0.776119
40 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.42953 0.83871
41 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.427632 0.8125
42 VAL LYS PRO GLY 0.42735 0.962963
43 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.426901 0.706667
44 ASN LEU VAL PRO MET VAL ALA THR VAL 0.426573 0.784615
45 SER PRO LYS ARG ILE ALA 0.425373 0.796875
46 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.423841 0.828125
47 LYS PRO LYS 0.423423 0.87037
48 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.422535 0.833333
49 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.42 0.815385
50 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.42 0.791045
51 LEU PRO PHE ASP LYS SER THR ILE MET 0.419753 0.80597
52 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.419753 0.830769
53 ALA VAL PRO ILE 0.419643 0.925926
54 SER VAL PRO ILE 0.417391 0.881356
55 ASN LEU VAL PRO SER VAL ALA THR VAL 0.417266 0.83871
56 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.416667 0.791045
57 GLU ALA LYS PRO 0.416667 0.925926
58 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.415584 0.779412
59 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.41358 0.712329
60 GLU LYS VAL HIS VAL GLN 0.413534 0.762712
61 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.412698 0.66129
62 3BY PRO LYS ARG ILE ALA 0.412587 0.787879
63 PRO PRO PRO ALA LEU PRO PRO LYS LYS ARG 0.411348 0.892857
64 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.410596 0.742857
65 SER PRO LEU ASP SER LEU TRP TRP ILE 0.409091 0.80597
66 ALA PHE ARG ILE PRO LEU THR ARG 0.409091 0.779412
67 ILE LEU ASN ALA MET ILE VAL LYS ILE 0.408759 0.672131
68 ASN LEU VAL PRO THR VAL ALA THR VAL 0.408759 0.836066
69 ASN ARG PRO ILE LEU SER LEU 0.408451 0.791045
70 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.408163 0.80303
71 LYS LEU VAL GLN LEU LEU THR THR THR 0.408 0.666667
72 LYS THR PHE PRO PRO THR GLU PRO LYS 0.407895 0.809524
73 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.407643 0.828125
74 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.407407 0.809524
75 ILE PRO ILE 0.407407 0.888889
76 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.407407 0.80597
77 GLN ASN TYR PRO ILE VAL GLN 0.406897 0.8125
78 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.405797 0.836066
79 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.405405 0.787879
80 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.403974 0.80303
81 ASP LEU PRO PHE 0.403101 0.894737
82 SER MET PRO GLU LEU SER PRO VAL LEU 0.402878 0.815385
83 PRO PRO LYS ARG ILE ALA 0.402778 0.852459
84 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.401408 0.646154
85 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.401361 0.828125
86 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.401316 0.868852
87 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.401163 0.710526
88 GLU PRO VAL GLU THR THR ASP TYR 0.4 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU LEU PRO LEU VAL LYS ILE; 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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