Receptor
PDB id Resolution Class Description Source Keywords
4EZY 1.85 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE DESIGNER PEPTIDE NRLILTG 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
SO4 A:701;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ASN ARG LEU ILE LEU THR GLY B:1;
Valid;
none;
Kd = 2.26 uM
613.805 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 LEU ILE LEU THR GLY; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG LEU ILE LEU THR GLY 1 1
2 ASN ARG LEU LEU LEU THR GLY 0.595745 0.867925
3 SER ARG LYS ILE ASP ASN LEU ASP 0.585586 0.839286
4 ALA ARG LYS ILE ASP ASN LEU ASP 0.577982 0.886792
5 ARG ARG LEU ILE PHE NH2 0.558824 0.843137
6 ALA ILE ARG SER 0.549451 0.823529
7 ASN ARG LEU MET LEU THR GLY 0.538462 0.807018
8 ALA ILE LEU HIS ARG LEU LEU GLN 0.512821 0.803571
9 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.5 0.793103
10 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.48855 0.766667
11 ASP LEU LYS ILE ASP ASN LEU ASP 0.477064 0.788462
12 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.476923 0.779661
13 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.470149 0.75
14 ALA ALA LEU THR ARG ALA 0.466019 0.862745
15 ASN LEU LEU GLN LYS LYS 0.46 0.816327
16 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.456693 0.762712
17 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.45098 0.862745
18 ALA ARG LYS LEU ASP 0.45 0.862745
19 ALA ASP LYS ILE ASP ASN LEU ASP 0.449541 0.788462
20 ARG ILE ALA ALA ALA 0.449438 0.87234
21 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.449275 0.741935
22 SER ASP LYS ILE ASP ASN LEU ASP 0.446429 0.745455
23 ASP ARG VAL TYR ILE HIS PRO PHE 0.446154 0.71875
24 ALA LEU LYS ILE ASP ASN LEU ASP 0.445455 0.788462
25 SER GLU LEU GLU ILE LYS ARG TYR 0.444444 0.754098
26 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.443478 0.767857
27 SER LEU LYS ILE ASP ASN LEU ASP 0.442478 0.745455
28 ASN ARG PRO ILE LEU SER LEU 0.439024 0.712121
29 ASP LEU THR ARG PRO 0.438596 0.681818
30 ARG LEU GLY GLU SER 0.433333 0.875
31 VAL ARG MET 0.431579 0.803922
32 ARG ILE PHE SER 0.431193 0.777778
33 ALA THR LYS ILE ASP ASN LEU ASP 0.426087 0.745455
34 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.425926 0.833333
35 SER ALA LYS ILE ASP ASN LEU ASP 0.423729 0.745455
36 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.421488 0.811321
37 GLU LEU ASN ARG LYS MET ILE TYR MET 0.421429 0.746032
38 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.420635 0.754386
39 ALA ARG THR LYS GLN THR ALA ARG 0.420561 0.811321
40 ALA ARG M3L SER 0.42 0.666667
41 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.419118 0.803571
42 GLU LEU LYS ARG LYS MET ILE TYR MET 0.41791 0.698413
43 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.417391 0.833333
44 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.416667 0.862745
45 ARG ARG GLY ILE NH2 0.416667 0.877551
46 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.415385 0.737705
47 GLN THR ALA ARG M3L SER 0.415254 0.703125
48 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.414815 0.745763
49 LYS LYS ARG LEU SER VAL GLU 0.412844 0.830189
50 THR ILE MET MET GLN ARG GLY 0.412281 0.775862
51 ILE GLN GLN SER ILE GLU ARG ILE 0.412281 0.849057
52 ALA LEU LYS ILE ASP ASN MET ASP 0.411765 0.732143
53 SER LEU LYS ILE ASP ASN MET ASP 0.409836 0.694915
54 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.409091 0.75
55 SER LEU LYS ILE ASP ASN GLU ASP 0.408333 0.745455
56 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.407407 0.8
57 PTR LEU ARG VAL ALA 0.40678 0.65625
58 SER GLU ILE GLU PHE ALA ARG LEU 0.40625 0.836364
59 ARG ARG GLY LEU NH2 0.40625 0.877551
60 ARG GLY ASP ILE ASN ASN ASN VAL 0.405172 0.903846
61 GLU ALA GLN THR ARG LEU 0.405172 0.865385
62 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.40458 0.693548
63 GLU ALY ARG 0.403846 0.754717
64 ARG PRO LYS ARG ILE ALA 0.403226 0.65625
65 MET ABA LEU ARG MET THR ALA VAL MET 0.403226 0.789474
66 ASN VAL LEU GLY PHE THR GLN 0.402174 0.791667
67 PHQ LEU VAL ARG TYR 0.401639 0.666667
68 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.40146 0.725806
69 GLY ARG LEU LEU PRO 0.4 0.716667
70 ALA ARG 9AT 0.4 0.823529
71 DTY ILE ARG LEU LPD 0.4 0.632353
72 ARG ARG ALA ALA 0.4 0.8
73 ARG GLN ALA SEP LEU SER ILE SER VAL 0.4 0.766667
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN ARG LEU ILE LEU THR GLY; 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
APoc FAQ
Feedback