Receptor
PDB id Resolution Class Description Source Keywords
4EZY 1.85 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE DESIGNER PEPTIDE NRLILTG ESCHERICHIA COLI CHAPERONE PEPTIDE BINDING MODE
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
SO4 A:701;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ASN ARG LEU ILE LEU THR GLY B:1;
Valid;
none;
Kd = 2.26 uM
613.805 n/a O=C(N...
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 LEU ILE LEU THR GLY; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG LEU ILE LEU THR GLY 1 1
2 SER ARG LYS ILE ASP ASN LEU ASP 0.59633 0.821429
3 ALA ARG LYS ILE ASP ASN LEU ASP 0.579439 0.867925
4 ARG ARG LEU ILE PHE NH2 0.563107 0.86
5 ALA ILE ARG SER 0.532609 0.84
6 ASN ARG LEU MET LEU THR GLY 0.528302 0.789474
7 ASP LEU LYS ILE ASP ASN LEU ASP 0.504673 0.75
8 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.492308 0.779661
9 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.477273 0.762712
10 SER ASP LYS ILE ASP ASN LEU ASP 0.472727 0.727273
11 ASN LEU LEU GLN LYS LYS 0.469388 0.791667
12 SER LEU LYS ILE ASP ASN LEU ASP 0.468468 0.727273
13 ALA ASP LYS ILE ASP ASN LEU ASP 0.46729 0.75
14 ALA LEU LYS ILE ASP ASN LEU ASP 0.462963 0.75
15 LYS ARG LYS ARG LYS ARG LYS ARG 0.462366 0.77551
16 ARG ARG ARG ARG ARG ARG ARG ARG 0.460674 0.791667
17 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.460317 0.775862
18 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.455882 0.754098
19 SER GLU LEU GLU ILE LYS ARG TYR 0.451613 0.737705
20 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.451613 0.704918
21 ALA ARG LYS LEU ASP 0.44898 0.88
22 SER ALA LYS ILE ASP ASN LEU ASP 0.448276 0.727273
23 ALA ALA LEU THR ARG ALA 0.447619 0.843137
24 ASN ARG PRO ILE LEU SER LEU 0.447154 0.69697
25 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.443478 0.781818
26 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.442623 0.789474
27 ARG ILE ALA ALA ALA 0.43956 0.891304
28 ALA THR LYS ILE ASP ASN LEU ASP 0.438596 0.709091
29 GLY ILE ASP ASP GLY MET ASN LEU ASN ILE 0.434783 0.666667
30 SER LEU LYS ILE ASP ASN GLU ASP 0.432203 0.727273
31 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.429907 0.814815
32 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.428571 0.854167
33 ASP LEU THR ARG PRO 0.426087 0.666667
34 ASN ARG LEU LEU LEU THR GLY 0.425743 0.830189
35 ARG ILE PHE SER 0.423423 0.792453
36 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.423077 0.843137
37 SER PRO LYS ARG ILE ALA 0.421488 0.661538
38 SER LEU LYS ILE ASP ASN MET ASP 0.421488 0.677966
39 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.420561 0.88
40 ARG LEU GLY GLU SER 0.417582 0.893617
41 ALA LEU LYS ILE ASP ASN MET ASP 0.415254 0.696429
42 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.414062 0.75
43 ARG PRO LYS ARG ILE ALA 0.413223 0.666667
44 GLU LEU ASN ARG LYS MET ILE TYR MET 0.413043 0.730159
45 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.411215 0.781818
46 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.409722 0.730159
47 ALA PRO ALA LEU ARG VAL VAL LYS 0.409524 0.84
48 SER GLU ILE GLU PHE ALA ARG LEU 0.409449 0.818182
49 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.409449 0.698413
50 GLU LEU LYS ARG LYS MET ILE TYR MET 0.409091 0.709677
51 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.408696 0.814815
52 SER HIS LYS ILE ASP ASN LEU ASP 0.407692 0.650794
53 ACE ALA ARG THR LYS GLN 0.40566 0.773585
54 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.404959 0.826923
55 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.404959 0.826923
56 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.404412 0.818182
57 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.404412 0.758621
58 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.40404 0.754717
59 ARG ARG GLY ILE NH2 0.40404 0.895833
60 ALA ARG M3L SER 0.401961 0.677419
61 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.401709 0.77193
62 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.401575 0.77193
63 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.401575 0.762712
64 ARG GLN ALA SEP LEU SER ILE SER VAL 0.4 0.75
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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