Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN ARG LEU LEU LEU THR GLY E:1;
H:1;
F:1;
G:1;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1 uM
713.878 n/a O=C([...
SO4 A:701;
A:703;
A:704;
A:702;
B:702;
C:701;
B:701;
D:701;
D:702;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
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 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 LEU LEU THR GLY; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG LEU LEU LEU THR GLY 1 1
2 ASN ARG LEU MET LEU THR GLY 0.67033 0.877193
3 ALA ALA LEU THR ARG ALA 0.526882 0.941176
4 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.490196 0.943396
5 THR ARG ARG GLU THR GLN LEU 0.474747 0.943396
6 ASP LEU THR ARG PRO 0.466667 0.769231
7 ALA PRO ALA LEU ARG VAL VAL LYS 0.452632 0.830189
8 GLU ALA GLN THR ARG LEU 0.451923 0.980392
9 ALA ARG LYS LEU ASP 0.450549 0.867925
10 MET ABA LEU ARG MET THR ALA VAL MET 0.45045 0.859649
11 ALA ARG THR GLU LEU TYR ARG SER LEU 0.444444 0.833333
12 PHE ARG TYR LEU GLY 0.444444 0.783333
13 ALA ARG THR MLY GLN 0.444444 0.864407
14 ALA ARG MLY SER THR GLY GLY ALY 0.443478 0.822581
15 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.439252 0.961538
16 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.438776 0.872727
17 MET CYS LEU ARG MET THR ALA VAL MET 0.438596 0.859649
18 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.4375 0.903846
19 MET CYS LEU ARG NLE THR ALA VAL MET 0.435897 0.844828
20 ALA ARG MLZ SER THR GLY GLY ALY 0.434783 0.847458
21 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.434343 0.867925
22 ALA ARG M3L SER THR GLY GLY ALY 0.431034 0.796875
23 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.43 0.872727
24 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.42735 0.765625
25 ASN ARG LEU ILE LEU THR GLY 0.425743 0.830189
26 ALA ARG THR ALY GLN THR ALA 0.423077 0.872727
27 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.421569 0.847458
28 THR ILE MET MET GLN ARG GLY 0.420561 0.844828
29 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.419355 0.813559
30 SAC ARG GLY THR GLN THR GLU 0.418182 0.907407
31 ALA ARG LYS SEP THR GLY GLY LYS 0.417391 0.746032
32 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.415929 0.818182
33 ALA GLN THR ALA ARG ALY SER THR 0.415929 0.857143
34 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.415929 0.818182
35 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.414141 0.875
36 SER ARG LYS ILE ASP ASN LEU ASP 0.413793 0.844828
37 LYS PRO VAL LEU ARG THR ALA 0.411765 0.753846
38 ARG ARG LEU ILE PHE NH2 0.411215 0.75
39 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.411215 0.87037
40 ALA MET ALA PRO ARG THR LEU LEU LEU 0.409836 0.724638
41 LYS GLN THR ALA ARG M3L SER THR GLY 0.409091 0.793651
42 LEU LYS THR LYS LEU LEU 0.408602 0.773585
43 ALA ARG LYS ILE ASP ASN LEU ASP 0.40708 0.824561
44 ALA ARG THR MLY GLN THR ALA 0.40566 0.833333
45 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.40566 0.833333
46 SER GLU LEU GLU ILE LYS ARG TYR 0.404959 0.819672
47 ACE ALA ARG THR LYS GLN 0.40404 0.867925
48 LYS THR LYS LEU LEU 0.402174 0.773585
49 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.401639 0.793651
50 ALA ARG THR M3L GLN THR ALA ARG 0.4 0.822581
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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