Receptor
PDB id Resolution Class Description Source Keywords
4EZT 2 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH HELIOCIN (RESIDUES 14 TO 21) 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
PRO ARG ARG PRO VAL ILE MET ARG ARG B:14;
Valid;
none;
Kd = 7.4 uM
1028.36 n/a S(CCC...
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: PRO ARG ARG PRO VAL ILE MET ARG ARG; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ARG ARG PRO VAL ILE MET ARG ARG 1 1
2 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.554688 0.920635
3 PRO SER ILE ASP ARG SER THR LYS PRO 0.52349 0.805556
4 SER PRO ARG LEU PRO LEU LEU GLU SER 0.518797 0.904762
5 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.517986 0.850746
6 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.5 0.850746
7 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.493243 0.939394
8 ASN ARG PRO ILE LEU SER LEU 0.489362 0.791667
9 PRO PRO LYS ARG ILE ALA 0.489209 0.876923
10 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.473333 0.939394
11 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.470968 0.783784
12 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.470588 0.904762
13 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.469512 0.794521
14 ALA MET ALA PRO ARG THR LEU LEU LEU 0.465753 0.84507
15 5JP PRO LYS ARG ILE ALA 0.464789 0.84058
16 SER HIS PRO ARG PRO ILE ARG VAL 0.464052 0.808219
17 ARG PRO LYS ARG ILE ALA 0.460432 0.876923
18 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.458333 0.909091
19 SER PRO LYS ARG ILE ALA 0.457143 0.811594
20 VAL PRO LEU ARG PRO MET THR TYR 0.455696 0.837838
21 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.452055 0.802817
22 PRO PRO LYS LYS LYS ARG LYS VAL 0.448529 0.888889
23 GLU ARG THR ILE PRO ILE THR ARG GLU 0.448276 0.802817
24 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.445946 0.802817
25 LEU PRO PHE ASP ARG THR THR ILE MET 0.445122 0.849315
26 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.445087 0.849315
27 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.44375 0.783784
28 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.441558 0.842857
29 LEU PRO PRO GLU GLU ARG LEU ILE 0.441379 0.878788
30 LEU PRO PHE GLU ARG ALA THR ILE MET 0.441176 0.835616
31 DPN PRO DAR ILE NH2 0.441176 0.846154
32 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.44 0.882353
33 NGA ALA PRO ASP THR ARG PRO ALA PRO 0.433526 0.7
34 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.433526 0.7
35 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.432099 0.867647
36 PRO MET GLN SER TPO PRO LEU 0.425806 0.74026
37 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.425676 0.666667
38 ALA PRO ASP THR ARG PRO ALA PRO 0.423611 0.777778
39 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.423313 0.74026
40 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.422819 0.785714
41 VAL MET ALA PRO ARG THR LEU PHE LEU 0.420732 0.821918
42 PHE ASN ARG PRO VAL 0.41958 0.760563
43 LYS PRO VAL LEU ARG THR ALA 0.418919 0.8
44 DTY ILE ARG LEU LPD 0.418919 0.814286
45 TYR PRO LYS ARG ILE ALA 0.418301 0.802817
46 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.418079 0.805195
47 SER SER TYR ARG ARG PRO VAL GLY ILE 0.417178 0.786667
48 VAL MET LEU PRO GLY ARG GLY VAL PRO 0.416149 0.96875
49 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.41358 0.852941
50 ALA PRO ASP THR ARG PRO 0.412587 0.777778
51 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.412429 0.826667
52 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.410256 0.756757
53 DPN PRO DAR DTH NH2 0.410072 0.742857
54 PRO GLN PTR ILE PTR VAL PRO ALA 0.409938 0.670886
55 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.409938 0.805556
56 ACE GLN GLU ARG GLU VAL PRO CYS 0.409396 0.835821
57 LEU PRO PHE GLU ARG ALA THR VAL MET 0.406977 0.821918
58 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.406452 0.880597
59 THR ILE MET MET GLN ARG GLY 0.405797 0.676056
60 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.403614 0.746667
61 3BY PRO LYS ARG ILE ALA 0.402685 0.924242
62 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.402174 0.671053
63 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.4 0.685714
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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