Receptor
PDB id Resolution Class Description Source Keywords
4EZX 1.7 Å NON-ENZYME: FOLDING CRYSTAL STRUCTURE OF THE SUBSTRATE BINDING DOMAIN OF E.COLI COMPLEX WITH THE DESIGNER PEPTIDE NRLMLTG 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 MET LEU THR GLY C:1;
D:1;
Valid;
Valid;
none;
none;
Kd = 1.6 uM
804.992 n/a S(CCC...
SO4 A:701;
A:703;
A:702;
A:704;
C:101;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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 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: ASN ARG LEU MET LEU THR GLY; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ARG LEU MET LEU THR GLY 1 1
2 ASN ARG LEU LEU LEU THR GLY 0.67033 0.877193
3 MET ABA LEU ARG MET THR ALA VAL MET 0.570175 0.913793
4 MET CYS LEU ARG MET THR ALA VAL MET 0.555556 0.947368
5 ASN ARG LEU ILE LEU THR GLY 0.528302 0.789474
6 MET CYS LEU ARG NLE THR ALA VAL MET 0.52459 0.931035
7 SER LEU LYS LEU MET THR THR VAL 0.514286 0.810345
8 THR ILE MET MET GLN ARG GLY 0.504425 0.898305
9 GLN ARG ALA THR LYS MET NH2 0.491228 0.896552
10 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.491228 0.894737
11 ARG ARG ALA THR LYS MET NH2 0.491071 0.896552
12 GLU ARG GLY MET THR 0.490909 0.894737
13 GLU LEU ARG ARG LYS MET MET TYR MET 0.483607 0.8125
14 ALA MET ALA PRO ARG THR LEU LEU LEU 0.472868 0.746479
15 ACE CSO ARG ALA THR LYS MET LEU 0.472 0.846154
16 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.470085 0.881356
17 ALA ALA LEU THR ARG ALA 0.46789 0.857143
18 ACE ARG LYS VAL ARG MET 5XU 0.465347 0.821429
19 MET ARG THR GLY ASN ALA SNN 0.465116 0.818182
20 GLU LEU ASN ARG LYS MET ILE TYR MET 0.460432 0.830769
21 GLU LEU LYS ARG LYS MET ILE TYR MET 0.458647 0.784615
22 ASP LEU THR ARG PRO 0.457627 0.73913
23 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.456693 0.735294
24 ALA ARG LYS LEU ASP 0.456311 0.793103
25 SER ARG LYS ILE ASP ASN LEU ASP 0.456 0.836066
26 ALA MET ARG VAL 0.455446 0.821429
27 GLU ALA THR GLN LEU MET ASN 0.448276 0.821429
28 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.447154 0.875
29 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.447154 0.875
30 GLU ALA GLN THR ARG LEU 0.444444 0.892857
31 CYS LEU GLY GLY LEU LEU THR MET VAL 0.441667 0.810345
32 THR ARG ARG GLU THR GLN LEU 0.438596 0.894737
33 PHE ARG TYR LEU GLY 0.438017 0.723077
34 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.432836 0.728571
35 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.432432 0.862069
36 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.428571 0.824561
37 SER LEU LYS ILE ASP ASN MET ASP 0.428571 0.816667
38 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.424779 0.830508
39 THR SER ARG HIS LYS ALY LEU MET ALA 0.42446 0.808824
40 PHE TYR ARG ALA LEU MET 0.423077 0.78125
41 ASN SER THR LEU GLN 0.420561 0.754386
42 ARG ARG LEU ILE PHE NH2 0.420168 0.716667
43 ARG ARG GLY MET NH2 0.419048 0.793103
44 01W ARG TRP THR DAB MET LEU GLY 0.418301 0.650602
45 ALA PRO ALA LEU ARG VAL VAL LYS 0.418182 0.758621
46 ALA ARG THR GLU LEU TYR ARG SER LEU 0.416667 0.796875
47 ARG ARG PHE AIB ALA MET LEU ALA 0.416667 0.790323
48 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.416058 0.777778
49 ALA ARG LYS ILE ASP ASN LEU ASP 0.416 0.816667
50 ASN LEU VAL PRO MET VAL ALA THR VAL 0.414815 0.710145
51 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.414634 0.8
52 SER GLU LEU GLU ILE LYS ARG TYR 0.413534 0.757576
53 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.412903 0.732394
54 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.409836 0.877193
55 SER ASP TYR GLN ARG LEU 0.408333 0.774194
56 LEU LYS THR LYS LEU LEU 0.40566 0.706897
57 ALA ARG LYS SEP THR GLY GLY LYS 0.403101 0.716418
58 VAL MET ALA PRO ARG THR LEU PHE LEU 0.402685 0.726027
59 ALA LEU LYS ILE ASP ASN MET ASP 0.4 0.779661
60 ARG ARG GLY LEU NH2 0.4 0.77193
61 ALA ARG THR MLY GLN 0.4 0.854839
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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