Receptor
PDB id Resolution Class Description Source Keywords
4EZQ 2 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE C-TERMINAL PART OF PYRRHOCORICIN (RESIDUES 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 PRO ARG PRO ILE TYR ASN ARG ASN B:12;
Valid;
none;
Kd = 6.3 uM
842.012 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: PRO PRO ARG PRO ILE TYR ASN ARG ASN; Similar ligands found: 99
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO PRO ARG PRO ILE TYR ASN ARG ASN 1 1
2 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.578231 0.928571
3 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.543046 0.917808
4 SER SER TYR ARG ARG PRO VAL GLY ILE 0.515723 0.944444
5 PRO PRO LYS ARG ILE ALA 0.506944 0.828571
6 TYR PRO LYS ARG ILE ALA 0.503311 0.914286
7 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.497006 0.945205
8 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.494048 0.929577
9 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.493827 0.944444
10 ASP ARG VAL TYR ILE HIS PRO PHE 0.48 0.905405
11 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.477419 0.835616
12 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.477273 0.855263
13 DTY ILE ARG LEU LPD 0.47651 0.9
14 ASN ARG PRO VAL TYR ILE PRO PRO PRO PRO 0.473333 0.814286
15 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.47205 0.863014
16 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.471831 0.814286
17 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.471264 0.905405
18 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.470968 0.783784
19 LEU PRO PRO GLU GLU ARG LEU ILE 0.469799 0.830986
20 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.468531 0.8
21 PRO PRO LYS LYS LYS ARG LYS VAL 0.468085 0.785714
22 GLN ASN TYR PRO ILE VAL GLN 0.467105 0.84507
23 ASN ARG PRO ILE LEU SER LEU 0.466667 0.849315
24 PRO THR SEP PRO SER TYR 0.464516 0.753247
25 ARG SEP PRO VAL PHE SER 0.4625 0.75641
26 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.462025 0.791667
27 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.459119 0.753247
28 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.457143 0.824324
29 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.455621 0.916667
30 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.45509 0.808219
31 VAL PRO LEU ARG PRO MET THR TYR 0.454545 0.868421
32 SER HIS PRO ARG PRO ILE ARG VAL 0.453416 0.864865
33 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.45283 0.861111
34 SER PRO ARG LEU PRO LEU LEU GLU SER 0.452055 0.8
35 PHE ASN ARG PRO VAL 0.44898 0.84507
36 VAL TYR ILE HIS PRO PHE 0.447853 0.794521
37 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.446667 0.884058
38 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.446328 0.931507
39 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.446328 0.753086
40 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.445122 0.819444
41 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.444444 0.881579
42 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.444444 0.884058
43 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.440559 0.788732
44 ARG PRO PRO LYS PRO ARG PRO ARG 0.438356 0.768116
45 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.437838 0.878378
46 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.436782 0.871795
47 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.436782 0.847222
48 PRO SER ILE ASP ARG SER THR LYS PRO 0.436364 0.888889
49 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.435294 0.849315
50 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.432749 0.802632
51 DPN PRO DAR ILE NH2 0.430556 0.826087
52 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.42953 0.771429
53 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.42953 0.791667
54 ACE TYR PRO ILE GLN GLU THR 0.424051 0.791667
55 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.423529 0.821918
56 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.421053 0.794521
57 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.421053 0.902778
58 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.420213 0.893333
59 ARG VAL SER PRO SER THR SER TYR THR PRO 0.42 0.791667
60 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.41954 0.849315
61 LEU PRO PHE ASP ARG THR THR ILE MET 0.41954 0.855263
62 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.41954 0.851351
63 PRO GLN PTR ILE PTR VAL PRO ALA 0.419162 0.746835
64 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.418605 0.888889
65 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.417808 0.771429
66 ALA ARG SER HIS SEP TYR PRO ALA 0.417143 0.835443
67 ARG LEU TYR HIS SEP LEU PRO ALA 0.417143 0.825
68 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.416667 0.819444
69 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.416149 0.859155
70 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.415385 0.881579
71 ALA TYR ARG 0.415385 0.695652
72 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.415205 0.819444
73 THR PRO TYR ASP ILE ASN GLN MET LEU 0.413793 0.802632
74 ALA PRO ASP THR ARG PRO 0.413333 0.861111
75 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.412791 0.875
76 GLU ARG THR ILE PRO ILE THR ARG GLU 0.410256 0.887324
77 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.40884 0.90411
78 ARG PRO MET THR TYR LYS GLY ALA LEU 0.40884 0.857143
79 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.40884 0.90411
80 SER PRO LYS ARG ILE ALA 0.407895 0.819444
81 SER TYR SEP PRO THR SEP PRO SEP TYR SER 0.407643 0.74026
82 LEU ASN PHE PRO ILE SER PRO 0.406452 0.821918
83 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.405714 0.808219
84 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.405405 0.77027
85 ALA PRO ASP THR ARG PRO ALA PRO 0.405229 0.861111
86 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.403509 0.821918
87 PHE ASN PHE PRO GLN ILE THR 0.402516 0.794521
88 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.402367 0.835616
89 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.402299 0.851351
90 NGA ALA PRO ASP THR ARG PRO ALA PRO 0.402174 0.820513
91 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.402174 0.820513
92 DPN PRO DAR DTH NH2 0.401361 0.828571
93 ARG PRO LYS ARG ILE ALA 0.401316 0.828571
94 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.401198 0.847222
95 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.40113 0.821918
96 ARG TYR PRO LEU THR PHE GLY TRP 0.40107 0.868421
97 HIS SER ILE THR TYR LEU LEU PRO VAL 0.4 0.826667
98 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.4 0.786667
99 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.4 0.917808
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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