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
1000.26 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 22 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 18 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 13 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
Ligand no: 1; Ligand: ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO; Similar ligands found: 142
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 0.633094 0.902778
3 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.578231 0.928571
4 SER SER TYR ARG ARG PRO VAL GLY ILE 0.577181 0.929577
5 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.546763 0.878788
6 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.533742 0.864865
7 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.525 0.90411
8 TYR PRO LYS ARG ILE ALA 0.524138 0.955224
9 ASP ARG VAL TYR ILE HIS PRO PHE 0.524096 0.890411
10 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.522581 0.876712
11 ARG SEP PRO VAL PHE SER 0.509934 0.786667
12 ARG PRO MET THR TYR LYS GLY ALA LEU 0.509091 0.842105
13 ARG PRO LYS PRO LEU VAL ASP PRO 0.507463 0.878788
14 DTY ILE ARG LEU LPD 0.507042 0.969697
15 LEU PHE GLY TYR PRO VAL TYR VAL 0.503356 0.8
16 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.503185 0.814286
17 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.502959 0.866667
18 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.5 0.873239
19 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.5 0.869565
20 TYR TYR SER ILE ILE PRO HIS SER ILE 0.496732 0.786667
21 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.496732 0.786667
22 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.494118 0.890411
23 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.49375 0.786667
24 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.493671 0.802817
25 DPN PRO DAR ILE NH2 0.492537 0.863636
26 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.490683 0.901408
27 VAL PRO LEU ARG PRO MET THR TYR 0.490446 0.878378
28 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.490066 0.774648
29 ARG PRO LYS ARG ILE ALA 0.489209 0.865672
30 LYS PRO VAL LEU ARG THR ALA 0.486111 0.842857
31 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.484663 0.830986
32 TRP GLU TYR ILE PRO ASN VAL 0.484472 0.773333
33 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.480769 0.8
34 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.480769 0.8
35 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.480263 0.819444
36 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.47929 0.890411
37 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.478528 0.808219
38 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.475 0.884058
39 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.473373 0.863014
40 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.471338 0.8
41 SER HIS PRO ARG PRO ILE ARG VAL 0.470968 0.849315
42 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.46988 0.833333
43 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.469136 0.9
44 PHE ASN ARG PRO VAL 0.468085 0.802817
45 GLN ASN TYR PRO ILE VAL GLN 0.466216 0.802817
46 ASN ARG PRO ILE LEU SER LEU 0.465753 0.808219
47 GLU ARG THR ILE PRO ILE THR ARG GLU 0.465753 0.84507
48 TYR TYR SER ILE ALA PRO HIS SER ILE 0.465409 0.786667
49 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.462963 0.833333
50 DPN PRO DAR DTH NH2 0.459854 0.838235
51 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.458101 0.853333
52 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.457746 0.753623
53 ARG PRO PRO LYS PRO ARG PRO ARG 0.457143 0.80303
54 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.455696 0.766234
55 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.455696 0.802817
56 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.455621 0.851351
57 ARG TYR PRO LEU THR PHE GLY TRP 0.454545 0.853333
58 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.453988 0.828571
59 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.453333 0.84507
60 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.45283 0.819444
61 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.451219 0.808219
62 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.45 0.802817
63 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.448485 0.871429
64 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.445783 0.816901
65 ARG PRO MET THR PHE LYS GLY ALA LEU 0.444444 0.802632
66 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.444444 0.888889
67 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.441558 0.842857
68 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.440476 0.816901
69 ARG LEU TYR HIS SEP LEU PRO ALA 0.440476 0.833333
70 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.440298 0.710145
71 TRP ASP ILE PRO PHE 0.440298 0.710145
72 HIS SER ILE THR TYR LEU LEU PRO VAL 0.439759 0.810811
73 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.439306 0.863014
74 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.43871 0.794521
75 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.438356 0.823529
76 THR LYS PRO ARG 0.436508 0.776119
77 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.435065 0.791667
78 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.434783 0.686747
79 SER PRO LYS ARG ILE ALA 0.434483 0.828571
80 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.433121 0.819444
81 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.433121 0.819444
82 ALA ARG SER HIS SEP TYR PRO ALA 0.431953 0.797468
83 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.430464 0.84507
84 LEU PRO PHE GLU ARG ALA THR VAL MET 0.430233 0.813333
85 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.428571 0.764706
86 CYS THR PRO SER ARG 0.428571 0.777778
87 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.428571 0.866667
88 VAL TYR ILE HIS PRO PHE 0.428571 0.828571
89 VAL MET ALA PRO ARG THR LEU PHE LEU 0.427711 0.813333
90 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.427673 0.811594
91 DPN PRO DAR CYS NH2 0.427536 0.791045
92 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.426901 0.887324
93 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.426829 0.756757
94 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.426035 0.810811
95 LEU PRO PHE ASP ARG THR THR ILE MET 0.426035 0.84
96 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.424051 0.816901
97 LEU PRO PHE GLU ARG ALA THR ILE MET 0.422857 0.826667
98 TYR PRO PHE PHE NH2 0.422222 0.75
99 GLY PHE ARG PRO 0.422222 0.794118
100 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.421965 0.861111
101 ALA PRO ASP THR ARG PRO ALA PRO 0.421769 0.819444
102 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.421053 0.802817
103 ALA PRO ASP THR ARG PRO 0.42069 0.819444
104 ARG PHE PRO LEU THR PHE GLY TRP 0.420455 0.826667
105 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.420455 0.7375
106 ARG GLY TYR VAL TYR GLN GLY LEU 0.42 0.742857
107 LYS PRO PHE PTR VAL ASN VAL NH2 0.419753 0.730769
108 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.41875 0.816901
109 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.418605 0.830986
110 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.418182 0.819444
111 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.417808 0.75
112 ARG VAL SER PRO SER THR SER TYR THR PRO 0.417808 0.8
113 DPN PRO ARG 0.416667 0.791045
114 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.416149 0.816901
115 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.415094 0.863014
116 SER ALA PRO ASP THR ARG PRO ALA 0.414474 0.808219
117 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.414474 0.763889
118 TYR PRO TYR 0.412698 0.724638
119 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.4125 0.7125
120 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.410714 0.835616
121 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.409722 0.878788
122 ARG VAL ALA SER PRO THR SER GLY VAL 0.409091 0.805556
123 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.408537 0.828571
124 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.408377 0.855263
125 TYR SEP PRO THR SEP PRO SER 0.408163 0.727273
126 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.407643 0.805556
127 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.407407 0.74359
128 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.407407 0.911765
129 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.406667 0.823529
130 ARG THR PRO SEP LEU PRO THR 0.406452 0.813333
131 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.406417 0.783133
132 MET TRP ARG PRO TRP 0.40625 0.77027
133 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.40625 0.726027
134 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.405594 0.80597
135 ARG ARG ARG GLU ARG SER PRO THR ARG 0.405229 0.791667
136 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.403727 0.757143
137 ACE GLN PM3 GLU GLU ILE PRO 0.402685 0.739726
138 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.402367 0.743243
139 DHI PRO PHE HIS LEU LEU VAL TYR 0.402299 0.802817
140 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.401274 0.782609
141 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.4 0.786667
142 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.4 0.808219
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: 26
This union binding pocket(no: 1) in the query (biounit: 4ezw.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OVD FMN 0.01883 0.40914 0.913242
2 1J71 THR ILE THR SER 0.0229 0.40074 2.28311
3 3BP1 GUN 0.0008768 0.48015 2.73973
4 4C2C ALA ALA ALA 0.01699 0.41565 2.73973
5 4FGC PQ0 0.00792 0.42568 3.0303
6 3MJY IJZ 0.01361 0.41157 3.19635
7 1HFU NAG NDG 0.0005494 0.41138 3.19635
8 1PI5 SM2 0.0255 0.4074 3.19635
9 1NB9 RBF 0.02993 0.4003 3.40136
10 3UEC ALA ARG TPO LYS 0.01696 0.40402 3.42466
11 3BFF FPM 0.004794 0.43457 3.65297
12 3C3D FO1 0.009555 0.40651 3.65297
13 2WBV SIA 0.003317 0.44819 3.7037
14 1FUT 2GP 0.02187 0.40119 3.77358
15 4NFD SIA 0.008047 0.41255 4.16667
16 3SJK LYS PRO VAL LEU ARG THR ALA 0.00916 0.42674 4.21053
17 1GMN IDS SGN IDS SGN IDS 0.01555 0.40824 4.91803
18 2RDG NDG FUC SIA GAL 0.0176 0.40427 6.63265
19 2PIA FMN 0.00917 0.40378 7.76256
20 1PNO NAP 0.008623 0.41981 7.77778
21 2W5P CL8 0.02494 0.40052 9.39597
22 4LH7 1X8 0.02024 0.40114 15.5251
23 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.01716 0.40513 15.8621
24 5ECP ATP 0.01699 0.41425 19.6347
25 5ECP MET 0.01624 0.41425 19.6347
26 5ECP JAA 0.01624 0.41425 19.6347
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