Receptor
PDB id Resolution Class Description Source Keywords
6EW9 2.2 Å EC: 3.4.21.107 CRYSTAL STRUCTURE OF DEGS STRESS SENSOR PROTEASE IN COMPLEX ACTIVATING DNRLGLVYQF PEPTIDE ESCHERICHIA COLI K-12 PROTEASE STRESS-SENSOR PDZ HYDROLASE PERIPLASM SERINE PACTIVATOR PEPTIDE
Ref.: IDENTIFICATION OF NONCATALYTIC LYSINE RESIDUES FROM ALLOSTERIC CIRCUITS VIA COVALENT PROBES. ACS CHEM. BIOL. V. 13 1307 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:401;
A:403;
C:401;
A:405;
A:404;
A:402;
C:402;
B:402;
 Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
Invalid;
Invalid;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE Q:6;
P:6;
R:6;
 Valid;
Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.448;
Atoms found LESS than expected: % Diff = 0.448;
Atoms found LESS than expected: % Diff = 0.448;
 submit data
667.784 n/a O=C([...
PEG A:401;
 Invalid;
 none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R3Y 2.5 Å EC: 3.4.21.107 CRYSTAL STRUCTURE OF THE DEGS PROTEASE IN COMPLEX WITH THE YWF ACTIVATING PEPTIDE ESCHERICHIA COLI REVERSIBLE ACTIVATION OF A PROTEASE CATALYTIC TRIAD HYDROLASE PERIPLASM SERINE PROTEASE HYDROLASE/HYDROLASE ACTIVATOR COMPLEX
Ref.: REGULATION OF THE SIGMAE STRESS RESPONSE BY DEGS: HOW THE PDZ DOMAIN KEEPS THE PROTEASE INACTIVE IN THE RESTING STATE AND ALLOWS INTEGRATION OF DIFFERENT OMP-DERIVED STRESS SIGNALS UPON FOLDING STRESS. GENES DEV. V. 21 2659 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6EW9 - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
2 1SOZ - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
3 3GDV - TYR GLN PHE n/a n/a
4 4RQZ - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
5 2R3Y Kd = 6.5 uM ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6EW9 - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
2 1SOZ - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
3 3GDV - TYR GLN PHE n/a n/a
4 4RQZ - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
5 2R3Y Kd = 6.5 uM ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6EW9 - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
2 1SOZ - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
3 3GDV - TYR GLN PHE n/a n/a
4 4RQZ - ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE n/a n/a
5 2R3Y Kd = 6.5 uM ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE; Similar ligands found: 147
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 1 1
2 THR ASN GLU PHE TYR PHE 0.623656 0.854167
3 GLU ASN GLN LYS GLU TYR PHE PHE 0.596154 0.759259
4 TYR GLN PHE 0.588889 0.911111
5 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.554622 0.918367
6 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.552632 0.830189
7 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.546219 0.688525
8 THR LYS ASN TYR LYS GLN PHE SER VAL 0.54386 0.785714
9 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.537037 0.8
10 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.53271 0.823529
11 SER ASP TYR GLN ARG LEU 0.53271 0.767857
12 GLU THR LEU GLU ASP SER VAL PHE 0.531915 0.692308
13 GLU GLN TYR LYS PHE TYR SER VAL 0.530435 0.8
14 THR ASN GLU TYR TYR VAL 0.520408 0.916667
15 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.512821 0.862745
16 VAL GLN GLN GLU SER SER PHE VAL MET 0.504425 0.684211
17 ALA GLU THR PHE TYR VAL ASP GLY 0.495575 0.897959
18 THR LYS ASN TYR LYS GLN THR SER VAL 0.491803 0.736842
19 GLU ASN LEU TYR PHE GLN 0.491071 0.918367
20 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.490385 0.677966
21 ALA LEU ASP LEU PHE 0.48913 0.782609
22 GLU GLU GLN GLU GLU TYR 0.48913 0.847826
23 ARG GLY TYR VAL TYR GLN GLY LEU 0.487805 0.803571
24 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.487805 0.814815
25 SER GLN TYR TYR TYR ASN SER LEU 0.486239 0.849057
26 THR ASN GLU TYR LYS VAL 0.486239 0.792453
27 ACE MET GLU GLU VAL PHE 0.485437 0.711538
28 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.484615 0.719298
29 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.483051 0.807692
30 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.482269 0.671642
31 THR ASN GLU PHE TYR ALA 0.481818 0.86
32 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.481481 0.775862
33 ACE ILE TYR GLU SER LEU 0.481481 0.807692
34 THR ASN GLU PHE ALA PHE 0.480392 0.770833
35 ALA VAL TYR ASN PHE ALA THR MET 0.479339 0.8
36 GLY GLY LYS LYS LYS TYR GLN LEU 0.477876 0.826923
37 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.476562 0.758621
38 GLU VAL TYR GLU SER 0.47619 0.857143
39 SER GLN ASN TYR 0.474747 0.735849
40 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.474576 0.9
41 PRO GLU SEP LEU GLU SER CYS PHE 0.474138 0.639344
42 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.472868 0.803571
43 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.471698 0.77551
44 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.46875 0.849057
45 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.467213 0.846154
46 ASP ARG VAL TYR 0.465347 0.914894
47 VAL TYR 0.465116 0.822222
48 THR PRO ASP TYR PHE LEU 0.463636 0.803571
49 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.463415 0.830189
50 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.462264 0.816327
51 GLU THR PHE TYR VAL ASP GLY 0.461538 0.830189
52 LEU GLU PHE GLN GLY 0.457944 0.76
53 LEU ALA ILE TYR SER 0.457944 0.82
54 CYS VAL PHE MET 0.456311 0.692308
55 SER GLY ILE PHE LEU GLU THR SER 0.45614 0.754717
56 ALA GLU THR PHE 0.454545 0.791667
57 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.453846 0.767857
58 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.452381 0.830189
59 GLY ASN TYR SER PHE TYR ALA LEU 0.452174 0.781818
60 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.448819 0.865385
61 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.447761 0.789474
62 PHE LEU SER TYR LYS 0.447368 0.814815
63 ARG TYR GLY PHE VAL ALA ASN PHE 0.446154 0.745763
64 ASP PHE GLU ASP TYR GLU PHE ASP 0.445455 0.84
65 TYR GLN SER LYS LEU 0.445455 0.796296
66 TYR ASP GLN ILE LEU 0.445455 0.914894
67 ARG ARG GLU VAL HIS THR TYR TYR 0.444444 0.666667
68 GLU VAL ASN 1OL ALA GLU PHE 0.440945 0.8
69 GLU LEU ASP 1OL VAL GLU PHE 0.44 0.833333
70 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.439394 0.694915
71 SER ILE ILE GLN PHE GLU HIS LEU 0.4375 0.672131
72 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.436975 0.84
73 LYS ALA VAL TYR ASN PHE ALA THR MET 0.436508 0.763636
74 PHE LEU ALA TYR LYS 0.434783 0.88
75 GLY LEU MET TRP LEU SER TYR PHE VAL 0.433824 0.714286
76 ACE LEU PHE 0.433333 0.73913
77 PHE ARG TYR LEU GLY 0.432203 0.803571
78 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.430894 0.792453
79 GLU THR VAL ARG PHE GLN SER ASP 0.430769 0.661017
80 GLN SER TYR TPO VAL 0.429825 0.7
81 ALA ARG THR MLY GLN THR ALA ARG TYR 0.429688 0.632353
82 ASP PHE GLU GLU ILE 0.428571 0.770833
83 SER SER VAL VAL GLY VAL TRP TYR LEU 0.428571 0.745763
84 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.427586 0.737705
85 FME TYR PHE ILE ASN ILE LEU THR LEU 0.427481 0.803571
86 ACE VAL PHE PHE ALA GLU ASP NH2 0.427273 0.847826
87 ALA ILE PHE GLN SER SER MET THR LYS 0.426357 0.639344
88 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.425676 0.75
89 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.424658 0.714286
90 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.42446 0.75
91 0FG 0.424242 0.641509
92 GLY ASN PHE LEU GLN SER ARG 0.424 0.629032
93 ACE ASN TRP GLU THR PHE 0.424 0.719298
94 ALA PHE 0.423529 0.644444
95 TYR GLY GLY PHE LEU 0.423423 0.88
96 PHE GLU ASP LEU ARG VAL SER SER PHE 0.421053 0.683333
97 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.421053 0.683333
98 ASP PHE 0.420455 0.673913
99 THR LYS CYS VAL PHE MET 0.420168 0.672414
100 THR PHE LYS LYS THR ASN 0.419643 0.678571
101 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.419643 0.666667
102 SER PTR VAL ASN VAL GLN ASN 0.416667 0.688525
103 ALA THR PRO PHE GLN GLU 0.416 0.612903
104 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.416 0.644068
105 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.415584 0.714286
106 ACE PHE ALA TYR M3L SER NH2 0.413793 0.671875
107 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.413793 0.661765
108 CYS THR PHE LYS THR LYS THR ASN 0.413793 0.666667
109 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.413534 0.709091
110 ACE SER LEU ASN PHE 0.413462 0.685185
111 ARG ABA GLN ILE PHE ALA ASN ILE 0.412698 0.698113
112 ASP ALA ASP GLU TYR LEU 0.412281 0.914894
113 ARG VAL LEU PHE GLU ALA MET 0.412214 0.622951
114 ALA GLN PHE SER ALA SER ALA SER ARG 0.411765 0.616667
115 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.41129 0.849057
116 PHE TYR ARG ALA LEU MET 0.410853 0.745763
117 SER LEU ARG PHE LEU TYR GLU GLY 0.410853 0.75
118 SER SER VAL ILE GLY VAL TRP TYR LEU 0.410072 0.733333
119 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.409396 0.703125
120 GLY GLU GLU GLU GLY GLU CYS TYR 0.409091 0.75
121 GLY SER TYR LEU VAL THR SER VAL 0.408696 0.759259
122 ACE GLN ALC ASP LEU PHE 0.408333 0.764706
123 TI2 0.408163 0.765957
124 DHI PRO PHE HIS LEU LEU VAL TYR 0.408163 0.6875
125 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.407692 0.767857
126 LEU PHE GLY TYR PRO VAL TYR VAL 0.407407 0.737705
127 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.407407 0.762712
128 GLY GLY LYS LYS LYS TYR LYS LEU 0.40708 0.826923
129 SER ILE ILE ASN PHE GLU LYS LEU 0.40625 0.684211
130 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.405797 0.741379
131 ALA ARG THR GLU LEU TYR ARG SER LEU 0.40458 0.704918
132 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.404412 0.741379
133 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.404255 0.666667
134 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.403509 0.716981
135 SER LEU TYR LEU THR VAL ALA THR LEU 0.403361 0.769231
136 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.403226 0.735849
137 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.402778 0.611111
138 BD5 0.401961 0.72
139 ASP ALA ASP GLU GLU ASP PHE 0.401869 0.770833
140 TYR GLU TRP 0.401786 0.803922
141 ARG GLY TYR LEU TYR GLN GLY LEU 0.401575 0.803571
142 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.40146 0.741379
143 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.4 0.781818
144 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.4 0.740741
145 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.4 0.6875
146 SER LEU PHE ASN THR VAL ALA THR LEU 0.4 0.716981
147 SER LEU TYR ASN THR VAL ALA THR LEU 0.4 0.773585
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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