Receptor
PDB id Resolution Class Description Source Keywords
4EZX 1.7 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE DESIGNER PEPTIDE NRLMLTG 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN ARG LEU MET LEU THR GLY C:1;
D:1;
 Valid;
Valid;
 none;
none;
 Kd = 1.6 uM
804.992 n/a S(CCC...
SO4 A:701;
A:703;
A:702;
A:704;
C:101;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
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 LEU MET LEU THR GLY; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG LEU MET LEU THR GLY 1 1
2 ASN ARG LEU LEU LEU THR GLY 0.880952 0.928571
3 MET ABA LEU ARG MET THR ALA VAL MET 0.596491 0.913793
4 MET CYS LEU ARG MET THR ALA VAL MET 0.567797 0.947368
5 THR ILE MET MET GLN ARG GLY 0.550459 0.898305
6 ASN ARG LEU ILE LEU THR GLY 0.538462 0.807018
7 MET CYS LEU ARG NLE THR ALA VAL MET 0.528455 0.931035
8 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.513274 0.894737
9 GLU ARG GLY MET THR 0.509259 0.894737
10 SER LEU LYS LEU MET THR THR VAL 0.490741 0.827586
11 GLU LEU ARG ARG LYS MET MET TYR MET 0.488 0.8125
12 ACE CSO ARG ALA THR LYS MET LEU 0.487805 0.846154
13 ALA ARG LYS LEU ASP 0.485437 0.793103
14 ALA MET ALA PRO ARG THR LEU LEU LEU 0.484375 0.746479
15 ASP LEU THR ARG PRO 0.482759 0.73913
16 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.479339 0.822581
17 ARG ARG ALA THR LYS MET NH2 0.478261 0.896552
18 ASN LEU VAL PRW MET VAL ALA THR VAL 0.47541 0.859649
19 ALA ALA LEU THR ARG ALA 0.472222 0.857143
20 GLN ARG ALA THR LYS MET NH2 0.470588 0.896552
21 GLU LEU ASN ARG LYS MET ILE TYR MET 0.468085 0.830769
22 GLU LEU LYS ARG LYS MET ILE TYR MET 0.466667 0.784615
23 THR ARG ARG GLU THR GLN LEU 0.464286 0.894737
24 GLU ALA GLN THR ARG LEU 0.461538 0.892857
25 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.457364 0.735294
26 ALA MET ARG VAL 0.455446 0.821429
27 ACE ARG LYS VAL ARG MET 5XU 0.455446 0.821429
28 HIS MET THR GLU VAL VAL ARG ARG CYS 0.455224 0.861538
29 PHE ARG TYR LEU GLY 0.453782 0.723077
30 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.451613 0.875
31 CYS LEU GLY GLY LEU LEU THR MET VAL 0.449153 0.827586
32 SER ARG LYS ILE ASP ASN LEU ASP 0.448819 0.836066
33 GLU ALA THR GLN LEU MET ASN 0.448276 0.821429
34 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.446429 0.830508
35 PHE TYR ARG ALA LEU MET 0.44186 0.78125
36 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.441441 0.862069
37 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.440678 0.881356
38 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.440298 0.742857
39 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.4375 0.824561
40 ARG ILE MET GLU NH2 0.432432 0.842105
41 ARG ARG ARG GLU THR GLN VAL 0.432432 0.877193
42 ALA ARG LYS ILE ASP ASN LEU ASP 0.428571 0.816667
43 THR SER ARG HIS LYS ALY LEU MET ALA 0.428571 0.808824
44 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.426357 0.847458
45 HIS MET THR GLU VAL VAL ARG HIS CYS 0.425532 0.848485
46 ALA ARG 9AT 0.425532 0.821429
47 ASN SER THR LEU GLN 0.424528 0.754386
48 ALA ARG THR GLU LEU TYR ARG SER LEU 0.424242 0.796875
49 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.421488 0.877193
50 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.42029 0.777778
51 ACE GLU ALA GLN THR ARG LEU 0.416667 0.877193
52 MET CYS PRO ARG MET THR ALA VAL MET 0.415493 0.771429
53 ARG ARG LEU ILE PHE NH2 0.415254 0.716667
54 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.414634 0.8
55 ARG ARG GLY MET NH2 0.413462 0.793103
56 VAL ARG MET 0.411765 0.803571
57 ASN LEU VAL PRO MET VAL ALA THR VAL 0.410448 0.710145
58 ILE LEU ASN ALA MET ILE THR LYS ILE 0.409449 0.862069
59 VAL MET ALA PRO ARG THR LEU PHE LEU 0.409396 0.726027
60 ALA ARG THR MLY GLN 0.408696 0.854839
61 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.407692 0.806452
62 SER GLU LEU GLU ILE LYS ARG TYR 0.407407 0.757576
63 SER LEU LYS ILE ASP ASN MET ASP 0.40625 0.816667
64 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.406015 0.676056
65 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.405405 0.824561
66 01W ARG TRP THR DAB MET LEU GLY 0.403846 0.650602
67 PTR LEU ARG VAL ALA 0.403226 0.666667
68 MET ALA ARG 0.401961 0.839286
69 LEU LYS THR LYS LEU LEU 0.401869 0.741379
70 GLN ARG SER THR SEP THR 0.401639 0.765625
71 ALA ARG THR M3L GLN THR ALA ARG 0.401639 0.84375
72 ASN ARG PRO ILE LEU SER LEU 0.401515 0.71831
73 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.401408 0.774648
74 VAL PRO LEU ARG PRO MET THR TYR 0.401361 0.72
75 LYS PRO VAL LEU ARG THR ALA 0.4 0.7
76 GLN THR ALA ARG M3L SER THR GLY 0.4 0.815385
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN ARG LEU MET LEU THR GLY; 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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