Receptor
PDB id Resolution Class Description Source Keywords
4EZQ 2 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE C-TERMINAL PART OF PYRRHOCORICIN (RESIDUES ESCHERICHIA COLI CHAPERONE PEPTIDE BINDING CHAPERONE-PEPTIDE BINDING PROTEI
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
PRO PRO ARG PRO ILE TYR ASN ARG ASN B:12;
 Valid;
 none;
 Kd = 6.3 uM
842.012 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: PRO PRO ARG PRO ILE TYR ASN ARG ASN; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO PRO ARG PRO ILE TYR ASN ARG ASN 1 1
2 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.569536 0.928571
3 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.568493 0.917808
4 SER SER TYR ARG ARG PRO VAL GLY ILE 0.535032 0.944444
5 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.5 0.945205
6 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.496894 0.944444
7 PRO PRO LYS ARG ILE ALA 0.496644 0.828571
8 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.493506 0.835616
9 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.48503 0.851351
10 TYR PRO LYS ARG ILE ALA 0.483871 0.914286
11 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.482517 0.8
12 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.479769 0.929577
13 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.47205 0.859155
14 LEU PRO PRO GLU GLU ARG LEU ILE 0.470199 0.830986
15 DTY ILE ARG LEU LPD 0.469799 0.9
16 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.466667 0.855263
17 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.466258 0.863014
18 ARG SEP PRO VAL PHE SER 0.465839 0.75641
19 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.465278 0.814286
20 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.464968 0.783784
21 ASN ARG PRO ILE LEU SER LEU 0.463576 0.849315
22 PRO PRO LYS LYS LYS ARG LYS VAL 0.462069 0.785714
23 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.462025 0.861111
24 VAL PRO LEU ARG PRO MET THR TYR 0.457831 0.868421
25 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.457627 0.945205
26 SER HIS PRO ARG PRO ILE ARG VAL 0.45679 0.864865
27 PHE ASN ARG PRO VAL 0.453333 0.84507
28 GLU ARG THR ILE PRO ILE THR ARG GLU 0.453333 0.885714
29 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.452941 0.916667
30 GLN ASN TYR PRO ILE VAL GLN 0.451613 0.84507
31 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.45098 0.884058
32 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.450331 0.842857
33 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.448087 0.881579
34 ARG THR PHE SER PRO THR TYR GLY LEU 0.447059 0.88
35 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.443182 0.871795
36 PRO SER TYR SEP PRO THR SEP PRO SER 0.443038 0.75641
37 ACE TYR PRO ILE GLN GLU THR 0.442308 0.791667
38 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.44186 0.821918
39 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.440789 0.884058
40 ARG VAL SER PRO SER THR SER TYR THR PRO 0.439189 0.791667
41 DPN PRO DAR ILE NH2 0.431507 0.826087
42 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.431507 0.788732
43 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.431034 0.847222
44 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.42953 0.785714
45 PRO SER ILE ASP ARG SER THR LYS PRO 0.428571 0.888889
46 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.427778 0.765432
47 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.423469 0.881579
48 LEU PRO PHE ASP ARG THR THR ILE MET 0.422857 0.855263
49 ARG PRO PRO LYS PRO ARG PRO ARG 0.422819 0.768116
50 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.421965 0.815789
51 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.421687 0.833333
52 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.41954 0.863014
53 ALA PHE ARG ILE PRO LEU THR ARG 0.416667 0.888889
54 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.416667 0.917808
55 ARG LEU TYR HIS SEP LEU PRO ALA 0.41573 0.825
56 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.415385 0.893333
57 ARG TYR PRO LEU THR PHE GLY TRP 0.414894 0.868421
58 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.414773 0.863014
59 ASP ARG VAL TYR ILE HIS PRO PHE 0.414634 0.808219
60 TYR TYR SER ILE ALA PRO HIS SER ILE 0.414201 0.84
61 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.413793 0.902778
62 ARG PRO MET THR TYR LYS GLY ALA LEU 0.413043 0.857143
63 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.412791 0.833333
64 DPN PRO DAR DTH NH2 0.412162 0.842857
65 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.411765 0.835616
66 1IP CYS PHE SER LYS PRO ARG 0.411765 0.837838
67 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.410405 0.821918
68 PRO GLN PTR ILE PTR VAL PRO ALA 0.409639 0.759494
69 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.409396 0.771429
70 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.408451 0.788732
71 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.408046 0.851351
72 ACE ARG TYR ALA VAL VAL PRO ASP GLU 0.407643 0.871429
73 GLN ILE MET TYR ASN TYR PRO ALA MET 0.406977 0.802632
74 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.406977 0.847222
75 GLU GLU ASN ASP PRO ASP TYR 0.406897 0.814286
76 LYS VAL ALA PRO PRO ILE PRO HIS ARG 0.40678 0.833333
77 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.406593 0.90411
78 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.406061 0.786667
79 ALA TYR ARG 0.406015 0.695652
80 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.404908 0.847222
81 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.404908 0.859155
82 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.404762 0.743243
83 MET TRP ARG PRO TRP 0.404762 0.74026
84 ASP ILE ASN TYR TYR THR SER GLU PRO 0.403614 0.837838
85 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.403509 0.783784
86 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.403409 0.875
87 ALA PRO ASP THR ARG PRO ALA PRO 0.402597 0.861111
88 LEU PHE GLY TYR PRO VAL TYR VAL 0.402439 0.780822
89 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.402299 0.821918
90 ALA ARG SER HIS SEP TYR PRO ALA 0.402235 0.835443
91 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.401274 0.794521
92 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.401198 0.837838
93 LEU ASN PHE PRO ILE SER PRO 0.4 0.821918
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO PRO ARG PRO ILE TYR ASN ARG ASN; 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