Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN ARG LEU LEU LEU THR GLY E:1;
H:1;
F:1;
G:1;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1 uM
786.953 n/a O=C(N...
SO4 A:701;
A:703;
A:704;
A:702;
B:702;
C:701;
B:701;
D:701;
D:702;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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 LEU LEU THR GLY; Similar ligands found: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG LEU LEU LEU THR GLY 1 1
2 ASN ARG LEU MET LEU THR GLY 0.880952 0.928571
3 ASN ARG LEU ILE LEU THR GLY 0.595745 0.867925
4 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.548077 0.962264
5 ASP LEU THR ARG PRO 0.528302 0.784615
6 ALA ARG LYS LEU ASP 0.521277 0.851852
7 ALA ALA LEU THR ARG ALA 0.520408 0.923077
8 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.508929 0.87931
9 MET ABA LEU ARG MET THR ALA VAL MET 0.508772 0.844828
10 GLU ALA GLN THR ARG LEU 0.504673 0.961538
11 PHE ARG TYR LEU GLY 0.495413 0.770492
12 THR ARG ARG GLU THR GLN LEU 0.495146 0.962264
13 MET CYS LEU ARG MET THR ALA VAL MET 0.483051 0.877193
14 ALA ARG 9AT 0.47619 0.884615
15 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.475728 0.890909
16 SER ARG LYS ILE ASP ASN LEU ASP 0.474576 0.894737
17 MET CYS LEU ARG NLE THR ALA VAL MET 0.471074 0.862069
18 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.471074 0.78125
19 ASN SER THR LEU GLN 0.46875 0.811321
20 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.466019 0.886792
21 ARG ARG ARG GLU THR GLN VAL 0.460784 0.943396
22 THR ILE MET MET GLN ARG GLY 0.458716 0.830508
23 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.456311 0.890909
24 ACE GLU ALA GLN THR ARG LEU 0.454545 0.943396
25 ARG ARG LEU ILE PHE NH2 0.453704 0.767857
26 ALA ARG LYS ILE ASP ASN LEU ASP 0.452991 0.875
27 ALA ARG THR MLY GLN 0.447619 0.819672
28 ALA ARG THR GLU LEU TYR ARG SER LEU 0.447154 0.85
29 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.446429 0.943396
30 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.445545 0.886792
31 GLU ARG GLY MET THR 0.443396 0.824561
32 LEU LYS THR LYS LEU LEU 0.443299 0.796296
33 ARG ARG ALA ALA 0.43956 0.826923
34 GLN ARG SER THR SEP THR 0.4375 0.816667
35 ASN ARG PRO ILE LEU SER LEU 0.434426 0.761194
36 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.430769 0.8
37 ARG ARG GLY LEU NH2 0.430108 0.830189
38 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.429907 0.836364
39 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.429752 0.862069
40 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.429688 0.816667
41 SER GLU LEU GLU ILE LYS ARG TYR 0.428571 0.806452
42 ARG ARG ALA THR LYS MET NH2 0.428571 0.827586
43 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.428571 0.803571
44 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.426357 0.844828
45 PTR LEU ARG VAL ALA 0.426087 0.707692
46 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.425743 0.903846
47 ALA ARG THR M3L GLN THR ALA ARG 0.424779 0.809524
48 LYS THR LYS LEU LEU 0.42268 0.796296
49 GLN ARG ALA THR LYS MET NH2 0.422414 0.827586
50 LYS PRO VAL LEU ARG THR ALA 0.420635 0.742424
51 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.418605 0.862069
52 PHE GLU ASP LEU ARG VAL SER SER PHE 0.418605 0.862069
53 ALA MET ALA PRO ARG THR LEU LEU LEU 0.417323 0.690141
54 ALA ARG THR LYS GLN THR ALA ARG 0.415094 0.87037
55 ALA ARG LYS SEP THR GLY GLY LYS 0.414634 0.761905
56 ALA ARG M3L SER THR GLY GLY ALY 0.414634 0.784615
57 ALA CIR GLY LEU THR GLY ARG HYP GLY 0.414062 0.746269
58 LYS ARG LYS 0.413043 0.740741
59 ALA ARG MLZ SER THR GLY GLY ALY 0.41129 0.833333
60 ALA ARG MLY SER THR GLY GLY ALY 0.41129 0.809524
61 LYS LEU VAL GLN LEU LEU THR THR THR 0.411215 0.849057
62 VAL ALA ARG SER 0.410526 0.849057
63 GLN THR ALA ARG M3L SER THR GLY 0.409836 0.78125
64 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.409091 0.793651
65 ALA ARG THR ALY GLN THR ALA 0.409091 0.857143
66 GLU LEU ARG ARG LYS MET MET TYR MET 0.408 0.75
67 SER LEU ARG PHE LEU TYR GLU GLY 0.408 0.806452
68 LYS LYS ARG LEU SER VAL GLU 0.407407 0.854545
69 ACE CSO ARG ALA THR LYS MET LEU 0.406504 0.784615
70 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.405405 0.793651
71 ASN LEU VAL PRW MET VAL ALA THR VAL 0.404959 0.789474
72 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.40458 0.790323
73 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.40367 0.803279
74 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.402985 0.8
75 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.402174 0.807692
76 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.401786 0.819672
77 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.40146 0.772727
78 ALA ARG THR M3L GLN THR ALA ARG LYS 0.4 0.777778
79 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.4 0.772727
80 LYS GLN THR ALA ARG M3L SER THR GLY 0.4 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN ARG LEU LEU 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
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