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
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 0.527559 0.883333
9 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.506757 0.915254
10 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.5 0.776119
11 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.496403 0.857143
12 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.489362 0.84127
13 SER SER GLY LYS VAL PRO LEU 0.484375 0.898305
14 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.47973 0.929825
15 LYS PRO VAL LEU ARG THR ALA 0.478261 0.8
16 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.477273 0.898305
17 ARG PRO LYS ARG ILE ALA 0.470149 0.852459
18 PHE PRO THR LYS ASP VAL ALA LEU 0.469388 0.854839
19 SER LEU ILE PRO TPO PRO ASP LYS 0.468531 0.782609
20 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.464516 0.857143
21 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.460526 0.753623
22 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.455882 0.85
23 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.45283 0.815385
24 ARG PRO LYS PRO LEU VAL ASP PRO 0.450382 0.806452
25 SER SER CYS PRO LEU SER LYS 0.446154 0.836066
26 LEU PRO PRO GLU GLU ARG LEU ILE 0.446043 0.885246
27 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.445255 0.836066
28 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.445255 0.836066
29 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.442857 0.836066
30 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.438849 0.868852
31 LEU PRO PHE ASP LYS THR THR ILE MET 0.43871 0.818182
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 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.433566 0.815385
36 LEU SER SER PRO VAL THR LYS SER PHE 0.432432 0.809524
37 TYR PRO LYS ARG ILE ALA 0.431507 0.776119
38 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.430769 0.854839
39 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.42953 0.83871
40 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.427632 0.8125
41 VAL LYS PRO GLY 0.42735 0.962963
42 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.426901 0.706667
43 ASN LEU VAL PRO MET VAL ALA THR VAL 0.426573 0.784615
44 HIS GLU GLU LEU ALA LYS LEU 0.426087 0.740741
45 SER PRO LYS ARG ILE ALA 0.425373 0.796875
46 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.425 0.927273
47 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.423841 0.828125
48 LYS PRO LYS 0.423423 0.87037
49 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.422535 0.833333
50 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.419753 0.830769
51 LEU PRO PHE ASP LYS SER THR ILE MET 0.419753 0.80597
52 ALA VAL PRO ILE 0.419643 0.925926
53 SER VAL PRO ILE 0.417391 0.881356
54 ASN LEU VAL PRO SER VAL ALA THR VAL 0.417266 0.83871
55 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.416667 0.791045
56 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.416667 0.776119
57 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.415584 0.779412
58 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.41358 0.712329
59 GLU LYS VAL HIS VAL GLN 0.413534 0.762712
60 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.412698 0.66129
61 3BY PRO LYS ARG ILE ALA 0.412587 0.787879
62 SER PRO ARG LEU PRO LEU LEU GLU SER 0.411765 0.819672
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 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.409396 0.828125
66 SER PRO LEU ASP SER LEU TRP TRP ILE 0.409091 0.80597
67 ALA PHE ARG ILE PRO LEU THR ARG 0.409091 0.779412
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 LEU PRO GLU THR GLY 0.408 0.881356
72 LYS LEU VAL GLN LEU LEU THR THR THR 0.408 0.666667
73 LYS THR PHE PRO PRO THR GLU PRO LYS 0.407895 0.809524
74 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.407643 0.828125
75 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.407407 0.809524
76 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.407407 0.80597
77 ILE PRO ILE 0.407407 0.888889
78 GLN ASN TYR PRO ILE VAL GLN 0.406897 0.8125
79 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.405797 0.836066
80 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.405405 0.787879
81 SER ASP ILE LEU PHE PRO ALA ASP SER 0.40411 0.854839
82 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.403974 0.80303
83 SER MET PRO GLU LEU SER PRO VAL LEU 0.402878 0.815385
84 PRO PRO LYS ARG ILE ALA 0.402778 0.852459
85 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.401408 0.646154
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 5JP PRO LYS ARG ILE ALA 0.4 0.731343
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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