Receptor
PDB id Resolution Class Description Source Keywords
4EZR 1.9 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE C-TERMINAL PART OF DROSOCIN (RESIDUES 12 T 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
SER HIS PRO ARG PRO ILE ARG VAL B:12;
Valid;
none;
Kd = 6.3 uM
963.156 n/a O=C([...
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: SER HIS PRO ARG PRO ILE ARG VAL; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 SER HIS PRO ARG PRO ILE ARG VAL 1 1
2 ASP ARG VAL TYR ILE HIS PRO PHE 0.603774 0.855263
3 LYS ARG ARG ARG HIS PRO SER GLY 0.601449 0.9
4 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.598639 0.913043
5 LYS ARG ARG ARG HIS PRO SER 0.591241 0.884058
6 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.568345 0.914286
7 SER ARG ASP HIS SER ARG THR PRO MET 0.567742 0.893333
8 ASN ARG PRO ILE LEU SER LEU 0.553957 0.928571
9 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.544872 0.914286
10 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.52907 0.87013
11 SER PRO LYS ARG ILE ALA 0.521739 0.898551
12 HIS HIS ALA SER PRO ARG LYS 0.519737 0.885714
13 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.512987 0.942857
14 PHE ASN ARG PRO VAL 0.503597 0.84507
15 PHE SER HIS PRO GLN ASN THR 0.5 0.821918
16 SER SER TYR ARG ARG PRO VAL GLY ILE 0.5 0.891892
17 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.496855 0.891892
18 GLY HIS ARG PRO 0.496241 0.828571
19 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.49375 0.902778
20 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.49375 0.814286
21 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.490909 0.893333
22 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.490566 0.890411
23 GLU ARG THR ILE PRO ILE THR ARG GLU 0.489655 0.887324
24 ALA ARG SER HIS SEP TYR PRO ALA 0.487805 0.8125
25 HIS SER ILE THR TYR LEU LEU PRO VAL 0.487654 0.851351
26 PHE CYS HIS PRO GLN ASN THR NH2 0.486301 0.805556
27 SER ALA PRO ASP THR ARG PRO ALA 0.486301 0.875
28 5JP PRO LYS ARG ILE ALA 0.486111 0.873239
29 ARG PRO LYS ARG ILE ALA 0.482269 0.855072
30 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.480769 0.826667
31 TYR TYR SER ILE ILE PRO HIS SER ILE 0.480769 0.826667
32 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.479042 0.816901
33 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.477124 0.888889
34 TYR PRO LYS ARG ILE ALA 0.476821 0.835616
35 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.473988 0.797297
36 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.473684 0.885714
37 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.470968 0.849315
38 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.46988 0.76
39 VAL TYR ILE HIS PRO PHE 0.468354 0.746667
40 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.466667 0.887324
41 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.464516 0.90411
42 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.464052 0.808219
43 DPN PRO DAR ILE NH2 0.463768 0.8
44 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.463687 0.871795
45 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.462857 0.851351
46 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.461078 0.773333
47 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.459459 0.860759
48 DTY ILE ARG LEU LPD 0.459459 0.821918
49 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.459016 0.860759
50 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.458564 0.821918
51 HIS VAL GLY PRO ILE ALA 0.457746 0.8
52 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.453416 0.864865
53 CYS THR PRO SER ARG 0.453237 0.84507
54 TYR TYR SER ILE ALA PRO HIS SER ILE 0.450617 0.802632
55 PHE ASN PHE PRO GLN ILE THR 0.450331 0.77027
56 LYS PRO VAL LEU ARG THR ALA 0.449664 0.885714
57 ALA PRO ASP THR ARG PRO ALA PRO 0.445205 0.861111
58 ACE CYS HIS PRO GLN ASN THR NH2 0.444444 0.808219
59 SER ASP ILE LEU PHE PRO ALA ASP SER 0.444444 0.816901
60 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.443709 0.871429
61 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.443114 0.802632
62 DPN PRO DAR DTH NH2 0.442857 0.802817
63 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.442424 0.847222
64 GLY HIS ARG PRO NH2 0.442029 0.8
65 LYS PRO HIS SER ASP 0.441379 0.828571
66 ARG VAL ALA SER PRO THR SER GLY VAL 0.440789 0.873239
67 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.440252 0.866667
68 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.43956 0.828947
69 LEU PRO PHE ASP ARG THR THR ILE MET 0.43787 0.855263
70 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.43787 0.802632
71 MET HIS PRO ALA GLN THR SER GLN TRP 0.4375 0.794872
72 SER HIS SEP SER PRO ALA SER LEU 0.4375 0.826667
73 ARG ARG ARG GLU ARG SER PRO THR ARG 0.437086 0.859155
74 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.436782 0.881579
75 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.431138 0.875
76 VAL PRO LEU ARG PRO MET THR TYR 0.430303 0.844156
77 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.430168 0.78481
78 ALA MET ALA PRO ARG THR LEU LEU LEU 0.428571 0.826667
79 SER VAL PRO ILE 0.428571 0.782609
80 ARG LEU TYR HIS SEP LEU PRO ALA 0.426901 0.825
81 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.426829 0.797297
82 LEU ASN PHE PRO ILE SER PRO 0.426667 0.873239
83 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.426667 0.785714
84 HIS ALA GLY PRO ILE ALA 0.426573 0.774648
85 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.426136 0.783784
86 SER HIS SEP SER PRO ALA SER LEU GLN 0.426035 0.828947
87 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.425676 0.763889
88 ALA PRO ASP THR ARG PRO 0.424658 0.861111
89 3BY PRO LYS ARG ILE ALA 0.423841 0.821918
90 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.423313 0.802817
91 GLU LEU PRO LEU VAL LYS ILE 0.421769 0.728571
92 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.421622 0.844156
93 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.420732 0.788732
94 PRO PRO LYS ARG ILE ALA 0.42 0.855072
95 ARG SEP PRO VAL PHE SER 0.419753 0.802632
96 ARG VAL ALA SEP PRO THR SER GLY VAL 0.419753 0.805195
97 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.41875 0.810811
98 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.41875 0.810811
99 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.418182 0.77027
100 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.418079 0.878378
101 LEU PRO PHE GLU ARG ALA THR ILE MET 0.418079 0.842105
102 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.415493 0.857143
103 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.413793 0.84058
104 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.413174 0.857143
105 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.412903 0.802817
106 GLN ASN TYR PRO ILE VAL GLN 0.412903 0.77027
107 ACE PHE HIS PRO ALA NH2 0.412587 0.708333
108 PRO SER ILE ASP ARG SER THR LYS PRO 0.412121 0.915493
109 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.409938 0.802632
110 THR PRO ARG ARG SER MLZ SER ALA 0.409396 0.837838
111 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.409357 0.779221
112 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.409091 0.810811
113 ARG PHE PRO LEU THR PHE GLY TRP 0.407821 0.866667
114 SER HIS LYS ILE ASP ASN LEU ASP 0.407643 0.814286
115 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.406977 0.864865
116 BOC HIS PRO PHE HIS LOV ILE HIS 0.40678 0.74359
117 ACE ARG THR PRO SEP LEU PRO THR PIP 0.40625 0.7875
118 VAL MET ALA PRO ARG THR LEU PHE LEU 0.405882 0.828947
119 ACE TRP ARG VAL PRO 0.405229 0.821918
120 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.404255 0.814286
121 ILE SER PRO ARG THR LEU ASP ALA TRP 0.403226 0.918919
122 GLY ALA ARG ALA HIS SER SER 0.402778 0.816901
123 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.401316 0.873239
124 MET TRP ARG PRO TRP 0.401235 0.74026
125 GLN ALA SER TPO PRO ARG NIT 0.401163 0.732558
126 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.4 0.756757
127 LEU ASP PRO ARG 0.4 0.814286
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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