Receptor
PDB id Resolution Class Description Source Keywords
4EZR 1.9 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE C-TERMINAL PART OF DROSOCIN (RESIDUES 12 T 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
SER HIS PRO ARG PRO ILE ARG VAL B:12;
Valid;
none;
Kd = 6.3 uM
963.156 n/a O=C([...
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: SER HIS PRO ARG PRO ILE ARG VAL; Similar ligands found: 130
No: Ligand ECFP6 Tc MDL keys Tc
1 SER HIS PRO ARG PRO ILE ARG VAL 1 1
2 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.604167 0.971429
3 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.586667 0.913043
4 LYS ARG ARG ARG HIS PRO SER 0.574468 0.884058
5 SER ARG ASP HIS SER ARG THR PRO MET 0.573248 0.893333
6 LYS ARG ARG ARG HIS PRO SER GLY 0.569444 0.9
7 ASN ARG PRO ILE LEU SER LEU 0.55 0.928571
8 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.548387 0.914286
9 GLY HIS ARG PRO 0.522727 0.828571
10 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.52 0.87013
11 HIS HIS ALA SER PRO ARG LYS 0.519481 0.885714
12 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.512048 0.861111
13 PHE ASN ARG PRO VAL 0.507042 0.84507
14 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.50641 0.942857
15 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.5 0.828571
16 SER SER TYR ARG ARG PRO VAL GLY ILE 0.5 0.891892
17 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.496599 0.914286
18 PHE SER HIS PRO GLN ASN THR 0.490323 0.821918
19 SER ALA PRO ASP THR ARG PRO ALA 0.486486 0.875
20 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.484663 0.902778
21 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.480263 0.885714
22 ALA ARG SER HIS SEP TYR PRO ALA 0.479042 0.8125
23 TYR PRO LYS ARG ILE ALA 0.477124 0.835616
24 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.477124 0.808219
25 ARG PRO LYS ARG ILE ALA 0.475862 0.855072
26 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.473684 0.887324
27 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.473333 0.871429
28 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.472393 0.890411
29 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.47205 0.891892
30 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.47191 0.906667
31 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.471591 0.797297
32 TYR TYR SER ILE ILE PRO HIS SER ILE 0.471338 0.84
33 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.467949 0.888889
34 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.467456 0.773333
35 LYS VAL ALA PRO PRO ILE PRO HIS ARG 0.467066 0.885714
36 HIS SER ILE THR TYR LEU LEU PRO VAL 0.466667 0.864865
37 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.466292 0.851351
38 GLU ARG THR ILE PRO ILE THR ARG GLU 0.465753 0.885714
39 HIS VAL GLY PRO ILE ALA 0.457746 0.828571
40 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.45679 0.864865
41 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.456647 0.830986
42 GLY HIS ARG PRO NH2 0.456522 0.8
43 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.45625 0.885714
44 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.455556 0.894737
45 SER PRO LYS ARG ILE ALA 0.454545 0.884058
46 DPN PRO DAR ILE NH2 0.453901 0.8
47 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.453552 0.871795
48 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.452941 0.786667
49 DTY ILE ARG LEU LPD 0.452703 0.821918
50 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.452381 0.918919
51 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.450331 0.914286
52 ARG VAL ALA SER PRO THR SER GLY VAL 0.447368 0.873239
53 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.447205 0.849315
54 LYS PRO VAL LEU ARG THR ALA 0.444444 0.885714
55 ACE CYS HIS PRO GLN ASN THR NH2 0.443709 0.808219
56 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.442308 0.866667
57 5JP PRO LYS ARG ILE ALA 0.442177 0.859155
58 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.442105 0.860759
59 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.441489 0.860759
60 BOC HIS PRO PHE HIS LOV ILE HIS 0.441176 0.74359
61 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.440678 0.881579
62 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.438272 0.84
63 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.43787 0.875
64 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.4375 0.802632
65 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.437126 0.802632
66 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.436464 0.78481
67 ALA PHE ARG ILE PRO LEU THR ARG 0.435583 0.915493
68 SER HIS SEP SER PRO ALA SER LEU 0.434783 0.84
69 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.434524 0.802632
70 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.433962 0.810811
71 VAL PRO LEU ARG PRO MET THR TYR 0.433735 0.844156
72 DPN PRO DAR DTH NH2 0.433566 0.816901
73 BOC HIS PRO PHE ALA LOV ILE HIS 0.433526 0.74359
74 TYR TYR SER ILE ALA PRO HIS SER ILE 0.432927 0.815789
75 LEU PRO PHE ASP ARG THR THR ILE MET 0.432749 0.855263
76 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.432432 0.777778
77 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.43125 0.810811
78 LEU ASN PHE PRO ILE SER PRO 0.42953 0.873239
79 MET CYS PRO ARG MET THR ALA VAL MET 0.429448 0.851351
80 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.428571 0.847222
81 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.426752 0.802817
82 HIS ALA GLY PRO ILE ALA 0.426573 0.802817
83 PHE CYS HIS PRO GLN ASN THR NH2 0.425926 0.783784
84 ARG VAL ALA SEP PRO THR SER GLY VAL 0.425926 0.805195
85 PHE ASN PHE PRO GLN ILE THR 0.425806 0.77027
86 LYS PRO HIS SER ASP 0.425676 0.842857
87 ARG LEU TYR HIS SEP LEU PRO ALA 0.425287 0.825
88 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.424084 0.844156
89 ARG SEP PRO VAL PHE SER 0.423313 0.802632
90 ALA ARG MLZ SER ALA PRO ALA THR 0.423077 0.851351
91 3BY PRO LYS ARG ILE ALA 0.422078 0.821918
92 PRO PRO LYS ARG ILE ALA 0.422078 0.855072
93 PRO SER ILE ASP ARG SER THR LYS PRO 0.421687 0.915493
94 SER HIS SEP SER PRO ALA SER LEU GLN 0.421053 0.828947
95 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.420118 0.857143
96 MET HIS PRO ALA GLN THR SER GLN TRP 0.41989 0.794872
97 ALA ILE LEU HIS ARG LEU LEU GLN 0.418301 0.757143
98 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.417808 0.84058
99 SER VAL PRO ILE 0.417323 0.826087
100 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.417178 0.828947
101 ILE SER PRO ARG THR LEU ASP ALA TRP 0.416216 0.918919
102 ASP ARG VAL TYR ILE HIS PRO PHE 0.416149 0.76
103 LEU PRO PHE GLU ARG ALA THR ILE MET 0.41573 0.842105
104 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.41573 0.878378
105 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.415663 0.802817
106 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.414773 0.777778
107 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.414634 0.814286
108 ALA MET ALA PRO ARG THR LEU LEU LEU 0.414013 0.826667
109 GLY ALA ARG ALA HIS SER SER 0.413793 0.816901
110 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.410714 0.788732
111 ACE GLN GLU ARG GLU VAL PRO CYS 0.410596 0.791667
112 ACE PHE HIS PRO ALA NH2 0.409722 0.722222
113 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.409091 0.756757
114 PRO SER ARG VAL 0.409091 0.797101
115 ARG PHE PRO LEU THR PHE GLY TRP 0.40884 0.866667
116 LEU ASP PRO ARG 0.408451 0.828571
117 ACE SER LEU ARG PRO ALA PRO LPD 0.407895 0.914286
118 VAL TYR ILE HIS PRO PHE 0.407895 0.77027
119 LEU PRO PRO GLU GLU ARG LEU ILE 0.406452 0.857143
120 ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 0.404908 0.75
121 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.404624 0.864865
122 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.40411 0.788732
123 ALA PRO ASP THR ARG PRO ALA PRO 0.403974 0.861111
124 DPN PRO DAR CYS NH2 0.402778 0.746479
125 THR PRO ARG ARG SER MLZ SER ALA 0.402685 0.837838
126 ACE TRP ARG VAL PRO 0.402597 0.821918
127 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.402439 0.773333
128 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.401235 0.84507
129 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.40107 0.849315
130 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.4 0.928571
Similar Ligands (3D)
Ligand no: 1; Ligand: SER HIS PRO ARG PRO ILE ARG VAL; 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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