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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
714.91 n/a O=C(N...
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 25 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 20 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 14 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: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG LEU LEU LEU THR GLY 1 1
2 ASN ARG LEU ILE LEU THR GLY 0.636364 0.901961
3 ASN ARG LEU MET LEU THR GLY 0.6 0.892857
4 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.523364 0.844828
5 ALA ALA LEU THR ARG ALA 0.521277 0.96
6 PRO PRO LYS LYS LYS ARG LYS VAL 0.517241 0.788462
7 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.515152 0.790323
8 ALA ARG THR M3L GLN THR ALA ARG LYS 0.515152 0.790323
9 ALA ARG LYS LEU ASP 0.505495 0.849057
10 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.490196 0.857143
11 ALA ARG THR MLY GLN THR ALA ARG LYS 0.490196 0.830508
12 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.474747 0.854545
13 ALA MET ARG VAL 0.47191 0.777778
14 ASN LEU LEU GLN LYS LYS 0.468085 0.769231
15 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.464646 0.849057
16 ARG ARG ARG ARG ARG ARG ARG ARG 0.464286 0.730769
17 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.464286 0.730769
18 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.462264 0.924528
19 SER ARG LYS ILE ASP ASN LEU ASP 0.46087 0.859649
20 ARG LEU GLY GLU SER 0.457831 0.823529
21 ALA ARG 9AT 0.45679 0.92
22 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.454545 0.854545
23 ARG ARG ALA ALA 0.453488 0.788462
24 ASP LEU THR ARG PRO 0.444444 0.753846
25 MET ABA LEU ARG MET THR ALA VAL MET 0.443478 0.842105
26 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.443299 0.921569
27 ARG ARG GLY LEU NH2 0.443182 0.826923
28 ALA ARG M3L SER 0.44086 0.714286
29 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.43956 0.716981
30 ACE ARG LYS VAL ARG MET 5XU 0.43956 0.777778
31 ACE ARG ARG LEU ASN FCL NH2 0.439252 0.766667
32 ALA ARG LYS ILE ASP ASN LEU ASP 0.438596 0.839286
33 ARG ARG LEU ILE PHE NH2 0.438095 0.763636
34 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.4375 0.901961
35 ALA GLN THR ALA ARG ALY SER THR 0.4375 0.839286
36 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.43617 0.788462
37 THR ALA ARG M3L SER THR 0.434783 0.714286
38 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.432692 0.790323
39 ALA ARG THR M3L GLN THR ALA 0.432692 0.790323
40 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.431193 0.774194
41 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.424242 0.857143
42 ARG ASP ARG ALA ALA LYS LEU 0.42268 0.811321
43 SER ASP TYR GLN ARG LEU 0.422018 0.824561
44 GLU ALA GLN THR ARG LEU 0.422018 0.960784
45 MET CYS LEU ARG MET THR ALA VAL MET 0.420168 0.842105
46 GLN THR ALA ARG M3L SER 0.419643 0.777778
47 ALA ARG THR ALY GLN THR ALA 0.419048 0.854545
48 ILE LYS ARG SER MLZ LYS ASN SER LEU ALA 0.418367 0.807018
49 ALA PRO ALA LEU ARG VAL VAL LYS 0.415842 0.811321
50 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.41573 0.773585
51 ALA ILE ARG SER 0.414894 0.846154
52 PHE ARG TYR LEU GLY 0.414414 0.766667
53 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.413793 0.803922
54 LYS ALA ALA ARG M3L SER ALA 0.412844 0.746032
55 ALA ARG THR LYS GLN THR ALA ARG 0.411765 0.903846
56 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.411765 0.819672
57 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.411215 0.816667
58 ALA ARG THR MLY GLN THR ALA 0.411215 0.816667
59 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.410714 0.942308
60 GLY ARG PHE GLN VAL THR 0.410714 0.851852
61 PTR LEU ARG VAL ALA 0.410714 0.676923
62 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.410526 0.830189
63 ASN LEU LNT GLN ILE 0.41 0.759259
64 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.409836 0.75
65 MET CYS LEU ARG NLE THR ALA VAL MET 0.409836 0.827586
66 THR ARG ARG GLU THR GLN LEU 0.409524 0.924528
67 LYS ARG LYS 0.409091 0.735849
68 ARG ASP ALA ALA 0.409091 0.823529
69 ASN ARG PRO ILE LEU SER LEU 0.408333 0.731343
70 ALA ILE LEU HIS ARG LEU LEU GLN 0.408333 0.733333
71 VAL ALA ARG SER 0.406593 0.846154
72 SER LEU ARG PHE LEU TYR GLU GLY 0.404959 0.803279
73 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.403101 0.709677
74 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.401709 0.8
75 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.401709 0.8
76 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.4 0.830508
77 ARG ARG ALA THR LYS MET NH2 0.4 0.824561
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 with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 4ezw.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1OVD ORO 0.913242
2 1OVD FMN 0.913242
3 2J9C ATP 1.68067
4 3KV8 FAH 2.15827
5 2HXW FLC 2.28311
6 1J71 THR ILE THR SER 2.28311
7 3BP1 GUN 2.73973
8 1PN4 HDC 2.73973
9 4C2C ALA ALA ALA 2.73973
10 1KRH FAD 2.73973
11 4FGC PQ0 3.0303
12 1PI5 SM2 3.19635
13 3MJY IJZ 3.19635
14 1HFU NAG NDG 3.19635
15 1VRP IOM 3.19635
16 3MJY FMN 3.19635
17 1NB9 RBF 3.40136
18 1NB9 ADP 3.40136
19 3UEC ALA ARG TPO LYS 3.42466
20 4K4D HFQ 3.64964
21 3BFF FPM 3.65297
22 5KJW 53C 3.65297
23 3C3D FO1 3.65297
24 4WS6 WBU 3.65297
25 2WBV SIA 3.7037
26 1FUT 2GP 3.77358
27 6A1G 9OL 4.10959
28 5KK4 44E 4.16667
29 3SJK LYS PRO VAL LEU ARG THR ALA 4.21053
30 4Z24 FAD 4.56621
31 4UCI ADN 4.56621
32 1RM6 PCD 4.56621
33 1PVC ILE SER GLU VAL 5.02283
34 5NC1 NAG 5.02283
35 1DKU AP2 5.02283
36 4U03 TLL 5.47945
37 5W4W 9WG 5.47945
38 2XNJ NAP 5.93607
39 5C9P FUC 6.39269
40 2RDG NDG FUC SIA GAL 6.63265
41 2C7G ODP 6.84932
42 2PIA FMN 7.76256
43 1PNO NAP 7.77778
44 4LO6 SIA GAL 8.21918
45 5HI5 63Q 8.33333
46 1WLJ U5P 8.46561
47 2W5P CL8 9.39597
48 5VKM GAL SIA 9.58904
49 4UBS DIF 9.58904
50 4ZDM GLY 10.0457
51 5XFV FMN 12.3288
52 3C3N FMN 12.3288
53 2OOR TXP 13.6986
54 1T0S BML 13.9535
55 4LH7 1X8 15.5251
56 3IVV ASP GLU VAL THR SER THR THR SER SER SER 15.8621
57 1ZHS NAG NAG BMA MAN MAN 15.9292
58 2J83 BAT 16.4384
59 5ECP ATP 19.6347
60 5ECP MET 19.6347
61 5ECP JAA 19.6347
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