Receptor
PDB id Resolution Class Description Source Keywords
4EZT 2 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH HELIOCIN (RESIDUES 14 TO 21) 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 ARG ARG PRO VAL ILE MET ARG ARG B:14;
 Valid;
 none;
 Kd = 7.4 uM
1028.36 n/a S(CCC...
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 ARG ARG PRO VAL ILE MET ARG ARG; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ARG ARG PRO VAL ILE MET ARG ARG 1 1
2 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.546154 0.920635
3 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.52518 0.850746
4 PRO SER ILE ASP ARG SER THR LYS PRO 0.523179 0.805556
5 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.510204 0.939394
6 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.503597 0.850746
7 MET CYS PRO ARG MET THR ALA VAL MET 0.503311 0.871429
8 ASN ARG PRO ILE LEU SER LEU 0.496454 0.791667
9 PRO PRO LYS ARG ILE ALA 0.48951 0.876923
10 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.486667 0.939394
11 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.479167 0.909091
12 SER HIS PRO ARG PRO ILE ARG VAL 0.477124 0.808219
13 GLY MET PRO ARG GLY ALA 0.474453 0.907692
14 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.470588 0.847222
15 ALA MET ALA PRO ARG THR LEU LEU LEU 0.469388 0.84507
16 VAL PRO LEU ARG PRO MET THR TYR 0.468354 0.837838
17 ARG ILE MET GLU NH2 0.468254 0.69697
18 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.464968 0.783784
19 ARG PRO LYS ARG ILE ALA 0.464789 0.876923
20 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.464286 0.794521
21 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.453333 0.802817
22 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.453237 0.904762
23 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.451429 0.849315
24 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.450331 0.869565
25 LEU PRO PHE ASP ARG THR THR ILE MET 0.448485 0.849315
26 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.446667 0.791667
27 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.445946 0.802817
28 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.44586 0.842857
29 PHE ASN ARG PRO VAL 0.444444 0.760563
30 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.444444 0.783784
31 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.442953 0.785714
32 DPN PRO DAR ILE NH2 0.442029 0.846154
33 VAL MET LEU PRO GLY ARG GLY VAL PRO 0.440252 0.96875
34 PRO SER ARG VAL 0.44 0.685714
35 VAL MET ALA PRO ARG THR LEU PHE LEU 0.439024 0.821918
36 LEU PRO PHE GLU ARG ALA THR ILE MET 0.438596 0.835616
37 SER SER TYR ARG ARG PRO VAL GLY ILE 0.434783 0.786667
38 PRO PRO LYS LYS LYS ARG LYS VAL 0.432624 0.888889
39 LEU PRO PRO GLU GLU ARG LEU ILE 0.432432 0.878788
40 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.431818 0.805195
41 DTY ILE ARG LEU LPD 0.431507 0.814286
42 TYR PRO LYS ARG ILE ALA 0.428571 0.802817
43 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.427673 0.880597
44 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.426829 0.867647
45 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.426752 0.746667
46 GLU ARG THR ILE PRO ILE THR ARG GLU 0.424658 0.826087
47 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.424581 0.826667
48 LYS PRO VAL LEU ARG THR ALA 0.423841 0.8
49 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.423313 0.852941
50 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.422857 0.7
51 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.42236 0.805556
52 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.42 0.802817
53 ACE SER LEU ARG PRO ALA PRO LPD 0.414966 0.828571
54 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.412903 0.880597
55 SER PRO LYS ARG ILE ALA 0.412587 0.797101
56 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.411392 0.756757
57 DPN PRO DAR DTH NH2 0.411348 0.732394
58 ALA PRO ASP THR ARG PRO ALA PRO 0.410959 0.777778
59 3BY PRO LYS ARG ILE ALA 0.410596 0.924242
60 DPN PRO DAR CYS NH2 0.410072 0.787879
61 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.408537 0.74026
62 SER ALA PRO ASP THR ARG PRO ALA 0.407895 0.767123
63 PRO MET GLN SER TPO PRO LEU 0.407643 0.74026
64 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.406667 0.694444
65 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.404762 0.746667
66 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.403846 0.763158
67 THR ILE MET MET GLN ARG GLY 0.402878 0.676056
68 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.402367 0.743243
69 LEU PRO PHE GLU ARG ALA THR VAL MET 0.402299 0.821918
70 5JP PRO LYS ARG ILE ALA 0.401361 0.826087
71 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.401198 0.855072
72 SER ARG ASP HIS SER ARG THR PRO MET 0.401163 0.813333
73 ASN VAL ILE VAL LEU MET LEU PRO MET GLU 0.4 0.791045
Similar Ligands (3D)
Ligand no: 1; Ligand: PRO ARG ARG PRO VAL ILE MET ARG ARG; 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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