Receptor
PDB id Resolution Class Description Source Keywords
4NXQ 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF T-CELL LYMPHOMA INVASION AND METASTASIS DOMAIN QUADRUPLE MUTANT (QM) IN COMPLEX WITH CASPR4 PEPTIDE HOMO SAPIENS BETA BARREL FOLD PROTEIN PDZ DOMAIN; PEPTIDE BINDING SPECIMUTANT SCAFFOLD SIGNALING PROTEIN FOR CELL ADHESION AND CEJUNCTION SIGNALING DOMAIN PROTEIN-PEPTIDE COMPLEX SIGNALPROTEIN-PEPTIDE COMPLEX
Ref.: DISTINCT ROLES FOR CONFORMATIONAL DYNAMICS IN PROTE INTERACTIONS. STRUCTURE V. 24 2053 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU ASN GLN LYS GLU TYR PHE PHE E:3;
F:3;
D:2;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.316;
Atoms found LESS than expected: % Diff = 0.203;
Atoms found LESS than expected: % Diff = 0.114;
Kd = 18 uM
974.062 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NXQ 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF T-CELL LYMPHOMA INVASION AND METASTASIS DOMAIN QUADRUPLE MUTANT (QM) IN COMPLEX WITH CASPR4 PEPTIDE HOMO SAPIENS BETA BARREL FOLD PROTEIN PDZ DOMAIN; PEPTIDE BINDING SPECIMUTANT SCAFFOLD SIGNALING PROTEIN FOR CELL ADHESION AND CEJUNCTION SIGNALING DOMAIN PROTEIN-PEPTIDE COMPLEX SIGNALPROTEIN-PEPTIDE COMPLEX
Ref.: DISTINCT ROLES FOR CONFORMATIONAL DYNAMICS IN PROTE INTERACTIONS. STRUCTURE V. 24 2053 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4NXQ Kd = 18 uM GLU ASN GLN LYS GLU TYR PHE PHE n/a n/a
2 3KZE - SER SER ARG LYS GLU TYR TYR ALA n/a n/a
3 4NXR Kd = 46 uM ASN LYS ASP LYS GLU TYR TYR VAL ANS n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4NXQ Kd = 18 uM GLU ASN GLN LYS GLU TYR PHE PHE n/a n/a
2 3KZE - SER SER ARG LYS GLU TYR TYR ALA n/a n/a
3 4NXR Kd = 46 uM ASN LYS ASP LYS GLU TYR TYR VAL ANS n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4NXQ Kd = 18 uM GLU ASN GLN LYS GLU TYR PHE PHE n/a n/a
2 3KZE - SER SER ARG LYS GLU TYR TYR ALA n/a n/a
3 4NXR Kd = 46 uM ASN LYS ASP LYS GLU TYR TYR VAL ANS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLU ASN GLN LYS GLU TYR PHE PHE; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU ASN GLN LYS GLU TYR PHE PHE 1 1
2 THR ASN GLU PHE TYR PHE 0.825581 0.88
3 THR ASN GLU TYR LYS VAL 0.731959 0.886792
4 THR ASN GLU PHE ALA PHE 0.618557 0.764706
5 GLU GLN TYR LYS PHE TYR SER VAL 0.610619 0.890909
6 THR LYS ASN TYR LYS GLN PHE SER VAL 0.610619 0.875
7 THR ASN GLU TYR TYR VAL 0.597938 0.830189
8 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.596154 0.759259
9 TYR GLN PHE 0.568421 0.82
10 SER SER ARG LYS GLU TYR TYR ALA 0.567568 0.810345
11 THR ASN GLU PHE TYR ALA 0.564815 0.814815
12 GLU GLU GLN GLU GLU TYR 0.554348 0.8
13 GLY GLY LYS LYS LYS TYR GLN LEU 0.544643 0.818182
14 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.543307 0.786885
15 ASP GLU ASP LYS TRP ASP ASP PHE 0.543103 0.754386
16 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.540323 0.8
17 THR LYS ASN TYR LYS GLN THR SER VAL 0.528455 0.857143
18 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.522124 0.792453
19 SER ASP TYR GLN ARG LEU 0.517857 0.733333
20 ASP PHE GLU ASP TYR GLU PHE ASP 0.513761 0.796296
21 SER ILE ILE ASN PHE GLU LYS LEU 0.512195 0.741379
22 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.504673 0.677419
23 GLU ASN LEU TYR PHE GLN 0.504348 0.833333
24 GLU ILE ILE ASN PHE GLU LYS LEU 0.504065 0.781818
25 THR PHE LYS LYS THR ASN 0.5 0.833333
26 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.5 0.813559
27 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.5 0.824561
28 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.496552 0.803279
29 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.492424 0.844828
30 SER GLN ASN TYR 0.490196 0.830189
31 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.487603 0.818182
32 PHE LEU SER TYR LYS 0.486957 0.839286
33 PHE LEU ALA TYR LYS 0.486957 0.833333
34 TYR GLN SER LYS LEU 0.486486 0.821429
35 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.486111 0.78125
36 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.484848 0.827586
37 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.482759 0.746269
38 CYS THR PHE LYS THR LYS THR ASN 0.478261 0.818182
39 SER HIS PHE ASN GLU TYR GLU 0.476923 0.813559
40 CYS ASP PTR ALA ASN PHE LYS 0.475728 0.823529
41 LYS TYR LYS 0.474747 0.88
42 GLY GLY LYS LYS LYS TYR LYS LEU 0.473214 0.818182
43 ASP GLU LEU GLU ILE LYS ALA TYR 0.472441 0.836364
44 PHE LEU GLU LYS 0.472222 0.722222
45 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.471545 0.839286
46 SER GLU LEU GLU ILE LYS ARG TYR 0.465649 0.746032
47 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.465517 0.661017
48 ALA MET TYR LYS 0.462963 0.754386
49 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.461538 0.789474
50 CYS THR GLU LEU LYS LEU SER ASP TYR 0.461538 0.793103
51 LEU GLU PHE GLN GLY 0.459459 0.690909
52 ALA LEU ASP LEU PHE 0.459184 0.611111
53 SER LEU ARG PHE LEU TYR GLU GLY 0.457364 0.746032
54 ASP PHE 0.455556 0.64
55 GLU LEU ASP LYS TYR ALA SER 0.451613 0.789474
56 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.451128 0.704918
57 GLY GLU GLU GLU GLY GLU CYS TYR 0.45045 0.846154
58 SER ILE ILE GLY PHE GLU LYS LEU 0.449612 0.724138
59 GLU LEU LYS TPO GLU ARG TYR 0.448529 0.666667
60 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.448 0.839286
61 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.447761 0.807018
62 GLY GLY LYS LYS LYS TYR ARG LEU 0.447154 0.737705
63 GLY GLY ARG LYS LYS TYR LYS LEU 0.447154 0.737705
64 GLY GLY LYS LYS ARG TYR LYS LEU 0.447154 0.737705
65 ALA GLU THR PHE TYR VAL ASP GLY 0.446281 0.781818
66 GLU LEU ARG ARG LYS MET MET TYR MET 0.446154 0.692308
67 SEP GLN GLU TYR NH2 0.445455 0.688525
68 ASP PHE GLU GLU ILE 0.444444 0.666667
69 ASP ALA ASP GLU GLU ASP PHE 0.444444 0.698113
70 VAL GLN GLN GLU SER SER PHE VAL MET 0.442623 0.655738
71 TYR GLU TRP 0.442478 0.732143
72 ALA GLU THR PHE 0.442308 0.716981
73 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.440945 0.818182
74 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.438849 0.757576
75 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.437956 0.827586
76 ASN LYS ASP LYS GLU TYR TYR VAL ANS 0.4375 0.609756
77 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.43662 0.623188
78 SER GLN TYR TYR TYR ASN SER LEU 0.435897 0.807018
79 PHE ARG TYR LEU GLY 0.434426 0.737705
80 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.433071 0.754386
81 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.429688 0.821429
82 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.42953 0.707692
83 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.428571 0.714286
84 ACE PHE ALA TYR M3L SER NH2 0.428571 0.69697
85 ALA ILE PHE GLN SER SER MET THR LYS 0.428571 0.721311
86 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.428571 0.761905
87 ASP ALA ASP GLU TYR LEU 0.42735 0.727273
88 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.426752 0.712121
89 GLY ASN PHE LEU GLN SER ARG 0.426357 0.65625
90 ACE ASN TRP GLU THR PHE 0.426357 0.688525
91 LEU GLU LYS ALA ARG GLY SER THR TYR 0.424658 0.734375
92 ASP SER TRP LYS ASP GLY CYS TYR 0.423611 0.786885
93 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.421053 0.807018
94 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.42069 0.741935
95 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.42029 0.721311
96 ILE ASP TRP PHE GLU GLY LYS GLU 0.41958 0.721311
97 ASP ALA GLU PHE ARG HIS ASP 0.419355 0.672414
98 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.418919 0.78125
99 ALA LYS PHE ARG HIS ASP 0.418605 0.709677
100 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.41844 0.608696
101 GLY ASN TYR SER PHE TYR ALA LEU 0.418033 0.775862
102 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.417266 0.758065
103 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.417219 0.712121
104 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.416058 0.767857
105 GLU THR LEU GLU ASP SER VAL PHE 0.415094 0.660714
106 GLY ASP GLU VAL LYS VAL PHE ARG 0.414815 0.683333
107 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.414815 0.716667
108 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.414634 0.78125
109 SEP GLN GLU PTR 0.412281 0.672131
110 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.412214 0.68254
111 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.412162 0.712121
112 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.411765 0.680556
113 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.411765 0.701493
114 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.411348 0.716667
115 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.410959 0.630769
116 ALA ARG THR MLY GLN THR ALA ARG TYR 0.410448 0.681159
117 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.410256 0.767857
118 SER GLY ILE PHE LEU GLU THR SER 0.409836 0.689655
119 ILE ASP TRP PHE ASP GLY LYS GLU 0.409722 0.693548
120 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.409449 0.709677
121 SER ILE ILE GLN PHE GLU HIS LEU 0.407407 0.698413
122 ALA ARG THR GLU LEU TYR ARG SER LEU 0.407407 0.730159
123 ACE ILE TYR GLU SER LEU 0.40678 0.736842
124 LYS MET ASN THR GLN PHE THR ALA VAL 0.405797 0.75
125 GLN VAL ASN PHE LEU GLY LYS 0.40458 0.781818
126 THR PRO ASP TYR PHE LEU 0.403361 0.79661
127 ALA GLN PHE SER ALA SER ALA SER ARG 0.403226 0.672131
128 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.403101 0.767857
129 GLU LEU ASN ARG LYS MET ILE TYR MET 0.402685 0.738462
130 GLU ALA ASP LYS TRP GLN SER 0.40146 0.733333
131 THR LYS CYS VAL PHE MET 0.4 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU ASN GLN LYS GLU TYR PHE 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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