Receptor
PDB id Resolution Class Description Source Keywords
4E81 1.9 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH A SHORT APIDAECIN PEPTIDE ESCHERICHIA COLI CHAPERONE
Ref.: API88 IS A NOVEL ANTIBACTERIAL DESIGNER PEPTIDE TO SYSTEMIC INFECTIONS WITH MULTIDRUG-RESISTANT GRAM-N PATHOGENS. ACS CHEM.BIOL. V. 7 1281 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO C:4;
D:4;
Valid;
Valid;
none;
none;
submit data
999.253 n/a O=C(N...
SO4 A:701;
B:701;
B:702;
Invalid;
Invalid;
Invalid;
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 PRO VAL TYR ILE PRO ARG PRO PRO; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 1 1
2 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.614286 0.902778
3 SER SER TYR ARG ARG PRO VAL GLY ILE 0.576159 0.929577
4 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.569536 0.928571
5 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.531915 0.909091
6 ALA PHE ARG ILE PRO LEU THR ARG 0.525974 0.9
7 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.518293 0.90411
8 ARG THR PHE SER PRO THR TYR GLY LEU 0.509317 0.864865
9 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.506329 0.876712
10 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.505747 0.866667
11 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.496933 0.901408
12 ARG SEP PRO VAL PHE SER 0.49359 0.786667
13 TYR PRO LYS ARG ILE ALA 0.493421 0.955224
14 ACE ARG TYR ALA VAL VAL PRO ASP GLU 0.493151 0.939394
15 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.491429 0.890411
16 VAL PRO LEU ARG PRO MET THR TYR 0.484472 0.878378
17 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.484277 0.873239
18 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.48125 0.816901
19 DTY ILE ARG LEU LPD 0.479452 0.969697
20 LEU PHE GLY TYR PRO VAL TYR VAL 0.474026 0.814286
21 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.471698 0.925373
22 DPN PRO DAR ILE NH2 0.471429 0.863636
23 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.469512 0.884058
24 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.467836 0.833333
25 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.465517 0.878378
26 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.45625 0.814286
27 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.45625 0.814286
28 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.454545 0.816901
29 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.453416 0.8
30 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.453416 0.766234
31 GLU ARG THR ILE PRO ILE THR ARG GLU 0.452703 0.869565
32 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.452381 0.833333
33 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.451613 0.84507
34 DPN PRO DAR DTH NH2 0.450704 0.826087
35 TYR TYR SER ILE ILE PRO HIS SER ILE 0.45 0.8
36 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.448276 0.851351
37 SER HIS PRO ARG PRO ILE ARG VAL 0.447205 0.849315
38 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.447059 0.914286
39 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.446429 0.8
40 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.44586 0.842857
41 PHE ASN ARG PRO VAL 0.442953 0.802817
42 GLN ASN TYR PRO ILE VAL GLN 0.441558 0.802817
43 TRP GLU TYR ILE PRO ASN VAL 0.441176 0.773333
44 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.438356 0.768116
45 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.438272 0.816901
46 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.436242 0.838235
47 ARG PRO MET THR TYR LYS GLY ALA LEU 0.435754 0.842105
48 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.435294 0.821918
49 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.434524 0.871429
50 LEU PRO PHE GLU ARG ALA THR VAL MET 0.434286 0.813333
51 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.433962 0.819444
52 ALA ARG SER HIS SEP TYR PRO ALA 0.433526 0.797468
53 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.432927 0.814286
54 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.431138 0.830986
55 ARG LEU TYR HIS SEP LEU PRO ALA 0.431034 0.833333
56 TYR TYR SER ILE ALA PRO HIS SER ILE 0.430303 0.8
57 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.430233 0.887324
58 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.430233 0.821918
59 DPN PRO DAR CYS NH2 0.429577 0.779412
60 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.429379 0.863014
61 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.429379 0.863014
62 ARG TYR PRO LEU THR PHE GLY TRP 0.429348 0.853333
63 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.429319 0.853333
64 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.427673 0.794521
65 GLY PHE ARG PRO 0.427536 0.794118
66 TYR PRO PHE PHE NH2 0.426471 0.764706
67 ASN ARG PRO ILE LEU SER LEU 0.424837 0.808219
68 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.424419 0.842857
69 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.424419 0.830986
70 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.423529 0.9
71 N7P THR SEP PRO SER TYR SET 0.423077 0.74359
72 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.42236 0.819444
73 LEU PRO PHE ASP ARG THR THR ILE MET 0.421965 0.84
74 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.421384 0.764706
75 VAL MET ALA PRO ARG THR LEU PHE LEU 0.421053 0.813333
76 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.418301 0.802817
77 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.417178 0.826087
78 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.416667 0.84507
79 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.415385 0.866667
80 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.415205 0.810811
81 LYS PRO VAL LEU ARG THR ALA 0.414013 0.842857
82 ACE TYR PRO ILE GLN GLU THR 0.414013 0.8
83 LYS VAL ALA PRO PRO ILE PRO HIS ARG 0.413793 0.869565
84 THR LYS PRO ARG 0.413534 0.776119
85 LEU PRO PHE GLU ARG ALA THR ILE MET 0.413408 0.826667
86 HIS SER ILE THR TYR LEU LEU PRO VAL 0.412791 0.824324
87 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.412791 0.835616
88 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.4125 0.805556
89 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.412429 0.9
90 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.411111 0.75
91 1IP CYS PHE SER LYS PRO ARG 0.410714 0.773333
92 ALA PRO ASP THR ARG PRO ALA PRO 0.410596 0.819444
93 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.410526 0.783133
94 ARG GLY TYR VAL TYR GLN GLY LEU 0.410256 0.742857
95 TRP ASP ILE PRO PHE 0.410072 0.73913
96 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.409091 0.84507
97 GLY ASP CYS PHE SER LYS PRO ARG 0.408284 0.780822
98 GLU PRO VAL GLU THR THR ASP TYR 0.407643 0.788732
99 SER PRO ILE VAL PRO SER PHE ASP MET 0.407186 0.75
100 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.40678 0.830986
101 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.406452 0.763889
102 PRO SER TYR SEP PRO THR SEP PRO SER 0.40625 0.74026
103 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.405882 0.819444
104 DPN PRO ARG 0.405797 0.791045
105 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.405714 0.830986
106 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.405405 0.878788
107 ARG PRO LYS PRO LEU VAL ASP PRO 0.405405 0.878788
108 ASP ILE ALA TYR TYR THR SER GLU PRO 0.405063 0.783784
109 ASP ARG VAL TYR ILE HIS PRO PHE 0.404908 0.791667
110 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.403727 0.869565
111 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.403614 0.830986
112 0G6 0.402878 0.811594
113 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.402439 0.819444
114 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.402367 0.819444
115 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.401316 0.823529
116 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.401274 0.84507
117 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.401198 0.682353
118 THR PRO TYR ASP ILE ASN GLN MET LEU 0.401163 0.763158
119 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.401163 0.756757
120 ARG VAL SER PRO SER THR SER TYR THR PRO 0.4 0.8
121 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.4 0.773333
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO; 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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