Receptor
PDB id Resolution Class Description Source Keywords
4EZZ 2.05 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE DESIGNER PEPTIDE ELPLVKI 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
GLU LEU PRO LEU VAL LYS ILE B:1;
Valid;
none;
Kd = 6.4 uM
811.035 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: GLU LEU PRO LEU VAL LYS ILE; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU LEU PRO LEU VAL LYS ILE 1 1
2 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.581395 0.962963
3 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.547945 0.866667
4 GLU LYS PRO SER SER SER 0.545455 0.79661
5 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.543478 0.83871
6 LYS LEU THR PRO LEU CYS VAL THR LEU 0.52381 0.833333
7 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.514925 0.825397
8 SER SER GLY LYS VAL PRO LEU SER 0.512195 0.864407
9 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.493151 0.896552
10 SER PRO LYS ARG ILE ALA 0.488189 0.78125
11 ARG PRO LYS ARG ILE ALA 0.480315 0.819672
12 LYS PRO VAL LEU ARG THR ALA 0.477273 0.769231
13 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.472222 0.910714
14 SER SER GLY LYS VAL PRO LEU 0.471545 0.87931
15 PHE PRO THR LYS ASP VAL ALA LEU 0.471429 0.85
16 LEU PRO PRO GLU GLU ARG LEU ILE 0.469697 0.852459
17 SER LEU ILE PRO TPO PRO ASP LYS 0.467626 0.764706
18 ARG PRO LYS PRO LEU VAL ASP PRO 0.464 0.774194
19 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.463087 0.83871
20 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.46281 0.833333
21 LEU SER SER PRO VAL THR LYS SER PHE 0.460432 0.806452
22 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.459259 0.833333
23 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.458647 0.836066
24 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.458647 0.847458
25 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.458647 0.847458
26 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.457516 0.796875
27 TYR PRO LYS ARG ILE ALA 0.453237 0.746269
28 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.452703 0.724638
29 5JP PRO LYS ARG ILE ALA 0.451128 0.757576
30 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.448529 0.796875
31 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.448529 0.746269
32 SER VAL PRO ILE 0.445455 0.827586
33 LEU PRO PHE GLU LYS SER THR VAL MET 0.443709 0.772727
34 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.443478 0.943396
35 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.442953 0.772727
36 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.44 0.822581
37 SER SER CYS PRO LEU SER LYS 0.44 0.816667
38 ALA VAL PRO ILE 0.439252 0.923077
39 ASN LEU VAL PRO MET VAL ALA THR VAL 0.438849 0.78125
40 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.437956 0.78125
41 LEU PRO PHE ASP LYS THR THR ILE MET 0.437086 0.8125
42 SER PRO LEU ASP SER LEU TRP TRP ILE 0.435374 0.787879
43 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.434783 0.827586
44 DTY ILE ARG LEU LPD 0.433824 0.731343
45 ASN ARG PRO ILE LEU SER LEU 0.433824 0.761194
46 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.433333 0.639344
47 ASN LEU VAL PRO SER VAL ALA THR VAL 0.432836 0.806452
48 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.432624 0.796875
49 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.432624 0.796875
50 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.432432 0.75
51 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.429688 0.790323
52 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.426667 0.796875
53 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.425676 0.809524
54 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.424658 0.819672
55 PHE ASN PHE PRO GLN ILE THR 0.42446 0.78125
56 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.424242 0.68
57 ASN LEU VAL PRO THR VAL ALA THR VAL 0.424242 0.833333
58 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.424051 0.666667
59 SER HIS PRO ARG PRO ILE ARG VAL 0.421769 0.728571
60 LEU PRO GLU THR GLY 0.421488 0.862069
61 SER MET PRO GLU LEU SER PRO VAL LEU 0.421429 0.796875
62 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.421429 0.772727
63 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.421384 0.787879
64 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.421053 0.833333
65 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.42069 0.836066
66 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.42069 0.772727
67 LYS PRO LYS 0.420561 0.846154
68 HIS SER ILE THR TYR LEU LEU PRO VAL 0.419355 0.73913
69 SER ASP ILE LEU PHE PRO ALA ASP SER 0.41844 0.836066
70 LEU PRO PHE ASP LYS SER THR ILE MET 0.417722 0.787879
71 SER PRO ARG LEU PRO LEU LEU GLU SER 0.416667 0.786885
72 PRO PRO PRO ALA LEU PRO PRO LYS LYS ARG 0.416058 0.888889
73 3BY PRO LYS ARG ILE ALA 0.416058 0.757576
74 VAL LYS PRO GLY 0.415929 0.924528
75 GLN ASN TYR PRO ILE VAL GLN 0.414286 0.809524
76 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.414013 0.694444
77 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.413174 0.684211
78 GLU ARG THR ILE PRO ILE THR ARG GLU 0.413043 0.772727
79 PRO PRO LYS ARG ILE ALA 0.411765 0.819672
80 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.411392 0.8125
81 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.410959 0.714286
82 ACE GLU VAL ASN PRO 0.410256 0.859649
83 ILE PRO ILE 0.409524 0.884615
84 LYS THR PHE PRO PRO THR GLU PRO LYS 0.409396 0.803279
85 HIS GLU GLU LEU ALA LYS LEU 0.409091 0.730769
86 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.409091 0.731343
87 LYS LEU VAL GLN LEU LEU THR THR THR 0.408333 0.644068
88 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.406015 0.910714
89 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.405405 0.796875
90 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.405229 0.761194
91 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.405063 0.787879
92 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.40458 0.645161
93 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.403846 0.761194
94 TRP ASP ILE PRO PHE 0.403226 0.890909
95 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.403226 0.890909
96 DPN PRO DAR ILE NH2 0.403101 0.758065
97 ACE GLU VAL ASN PRO PRO VAL PRO NH2 0.402985 0.847458
98 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.402985 0.723077
99 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.402685 0.796875
100 GLY SER ASP PRO PHE LYS 0.401515 0.770492
101 ARG THR PRO SEP LEU PRO THR 0.401408 0.671233
102 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.401361 0.809524
103 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.401316 0.757576
104 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.401274 0.764706
105 ASP ARG VAL TYR ILE HIS PRO PHE 0.401198 0.722222
106 LEU ASP PRO ARG 0.4 0.803279
107 GLY PRO THR ILE GLU GLU VAL ASP 0.4 0.894737
108 ARG ARG ARG GLU ARG SER PRO THR ARG 0.4 0.716418
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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