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
975.07 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 1256 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 = 2.4 mM 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 1068 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 = 2.4 mM 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 922 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 = 2.4 mM ASN LYS ASP LYS GLU TYR TYR VAL ANS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU ASN GLN LYS GLU TYR PHE PHE; Similar ligands found: 177
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 0.848837 0.895833
3 THR ASN GLU TYR LYS VAL 0.739583 0.882353
4 THR TYR LYS PHE PHE GLU GLN 0.71 0.921569
5 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.71 0.921569
6 GLU GLN TYR LYS PHE TYR SER VAL 0.679245 0.854545
7 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.677419 0.803922
8 THR ASN GLU PHE ALA PHE 0.65625 0.77551
9 THR ASN GLU TYR TYR VAL 0.635417 0.843137
10 TYR GLN PHE 0.630435 0.854167
11 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.615385 0.796296
12 THR LYS ASN TYR LYS GLN PHE SER VAL 0.612613 0.839286
13 ASP PHE GLU ASP TYR GLU PHE ASP 0.586538 0.857143
14 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.577236 0.783333
15 THR ASN GLU PHE TYR ALA 0.574074 0.811321
16 GLU ASN LEU TYR PHE GLN 0.568807 0.830189
17 GLU GLU GLN GLU GLU TYR 0.566667 0.8125
18 SER ILE ILE ASN PHE GLU LYS LEU 0.564103 0.706897
19 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.555556 0.766667
20 SER GLN ASN TYR 0.55102 0.792453
21 GLU ILE ILE ASN PHE GLU LYS LEU 0.550847 0.759259
22 SER SER ARG LYS GLU TYR TYR ALA 0.550459 0.807018
23 SER ASP TYR GLN ARG LEU 0.545455 0.728814
24 LEU GLU PHE GLN GLY 0.542857 0.685185
25 ASP GLU LEU GLU ILE LYS ALA TYR 0.541667 0.830189
26 GLY GLY LYS LYS LYS TYR GLN LEU 0.540541 0.814815
27 ASP GLU ASP LYS TRP ASP ASP PHE 0.539823 0.745455
28 ASP PHE GLU GLU ILE 0.539216 0.673077
29 THR LYS ASN TYR LYS GLN THR SER VAL 0.537815 0.821429
30 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.530973 0.788462
31 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.528455 0.789474
32 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.528302 0.7
33 TYR GLN SER LYS LEU 0.527778 0.785714
34 ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.525424 0.803571
35 PHE LEU ALA TYR LYS 0.522523 0.826923
36 PHE LEU SER TYR LYS 0.522523 0.785714
37 LYS TYR LYS 0.521277 0.875
38 PHE LEU GLU LYS 0.509615 0.711538
39 THR PHE LYS LYS THR ASN 0.504587 0.811321
40 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.504505 0.666667
41 SER GLN TYR TYR TYR ASN SER LEU 0.504505 0.77193
42 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.503817 0.793103
43 SER HIS PHE ASN GLU TYR GLU 0.5 0.779661
44 SEP GLN GLU TYR NH2 0.5 0.711864
45 CYS THR PHE LYS THR LYS THR ASN 0.5 0.781818
46 LYS ALC LYS 0.5 0.770833
47 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.5 0.779661
48 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.5 0.703125
49 SER GLU LEU GLU ILE LYS ARG TYR 0.5 0.714286
50 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.5 0.793103
51 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.496504 0.727273
52 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.496296 0.707692
53 ASP ALA ASP GLU TYR LEU 0.495495 0.735849
54 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.492308 0.77193
55 SER ILE ILE GLY PHE GLU LYS LEU 0.491935 0.672414
56 CYS THR GLU LEU LYS LEU SER ASP TYR 0.488189 0.741379
57 GLU LEU ASP LYS TYR ALA SER 0.487395 0.767857
58 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.48366 0.774194
59 PHE ARG TYR LEU GLY 0.483051 0.733333
60 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.482269 0.71875
61 TYR GLU TRP 0.481818 0.740741
62 GLU LEU LYS TPO GLU ARG TYR 0.48062 0.661765
63 ALA GLU THR PHE 0.480392 0.692308
64 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.480315 0.767857
65 GLU LEU ARG ARG LYS MET MET TYR MET 0.479675 0.6875
66 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.479339 0.785714
67 VAL GLN GLN GLU SER SER PHE VAL MET 0.478992 0.622951
68 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.473684 0.793103
69 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.473282 0.688525
70 ASP PHE 0.47191 0.625
71 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.470588 0.677966
72 ALA GLU THR PHE TYR VAL ASP GLY 0.470588 0.759259
73 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.470149 0.61194
74 GLY GLY LYS LYS LYS TYR LYS LEU 0.468468 0.796296
75 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.468085 0.75
76 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.465116 0.683333
77 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.464789 0.730159
78 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.464 0.785714
79 SEP GLN GLU PTR 0.463636 0.694915
80 ALA LEU ASP LEU PHE 0.459184 0.615385
81 LYS MET ASN THR GLN PHE THR ALA VAL 0.458015 0.728814
82 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.458015 0.745455
83 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.457143 0.634921
84 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.457143 0.709677
85 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.456 0.796296
86 ACE PHE ALA TYR M3L SER NH2 0.454545 0.661538
87 ACE ASN TRP GLU THR PHE 0.453846 0.683333
88 ASN LYS PTR GLY ASN CA 0.453782 0.698413
89 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.452381 0.814815
90 LYS ALA LEU TYR ASN PHE ALA THR MET 0.451852 0.79661
91 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.451389 0.733333
92 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.451128 0.694915
93 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.448276 0.71875
94 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.448052 0.666667
95 LYS ALA VAL TYR ASN PHE ALA THR MET 0.447761 0.79661
96 ACE ILE TYR GLU SER LEU 0.447368 0.701754
97 LEU GLU LYS ALA ARG GLY SER THR TYR 0.443662 0.703125
98 ILE ASP TRP PHE GLU GLY LYS GLU 0.442029 0.7
99 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.441441 0.641509
100 ALA LYS GLU LYS SER ASP 0.441176 0.698113
101 LYS GLN LYS 0.44086 0.75
102 ASP PHE M3L THR ASP 0.440678 0.640625
103 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.44 0.69697
104 GLU ALA ASP LYS TRP GLN SER 0.438462 0.728814
105 GLU GLN ASP LYS TRP ALA SER 0.438462 0.728814
106 GLY GLY ARG LYS LYS TYR LYS LEU 0.438017 0.733333
107 GLY GLY LYS LYS ARG TYR LYS LEU 0.438017 0.733333
108 GLY GLY LYS LYS LYS TYR ARG LEU 0.438017 0.733333
109 GLU THR VAL ARG PHE GLN SER ASP 0.437037 0.645161
110 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.43662 0.686567
111 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.43662 0.6875
112 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.436508 0.684211
113 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.435115 0.754386
114 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.434211 0.642857
115 LYS SER HIS GLN GLU 0.432203 0.724138
116 ASP ALA GLU PHE ARG HIS ASP 0.432 0.688525
117 ALA ILE PHE GLN SER SER MET THR LYS 0.431818 0.688525
118 ILE ASP TRP PHE ASP GLY LYS GLU 0.431655 0.672131
119 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.431373 0.676056
120 PHE TYR ARG ALA LEU MET 0.430769 0.68254
121 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.430769 0.655172
122 LYS GLU LYS 0.430108 0.729167
123 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.429825 0.666667
124 GLY ASN PHE LEU GLN SER ARG 0.429688 0.625
125 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.42963 0.721311
126 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.42953 0.707692
127 ASP SER TRP LYS ASP GLY CYS TYR 0.428571 0.721311
128 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.427536 0.688525
129 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.426667 0.661972
130 GLU LEU ASN ARG LYS MET ILE TYR MET 0.426573 0.707692
131 GLY ASN TYR SER PHE TYR ALA LEU 0.42623 0.741379
132 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.426087 0.735849
133 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.426087 0.709091
134 ACE VAL PHE PHE ALA GLU ASP NH2 0.426087 0.705882
135 ALA GLN PHE SER ALA SER ALA SER ARG 0.425 0.639344
136 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.42446 0.709677
137 ALA ARG THR GLU LEU TYR ARG SER LEU 0.424242 0.698413
138 ALA ARG THR MLY GLN THR ALA ARG TYR 0.424242 0.652174
139 GLU VAL ASN 1OL ALA GLU PHE 0.424242 0.754717
140 ALA LYS PHE ARG HIS ASP 0.424 0.704918
141 GLU THR PHE TYR VAL ASP GLY 0.424 0.767857
142 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.423611 0.666667
143 GLU LEU LYS ARG LYS MET ILE TYR MET 0.423358 0.6875
144 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.423077 0.681818
145 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.422819 0.661765
146 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.422222 0.650794
147 ARG TYR GLY PHE VAL ALA ASN PHE 0.422222 0.766667
148 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.421053 0.656716
149 ASP ALA GLU PHE ARG HIS ASP SER 0.421053 0.688525
150 ALA TRP LEU PHE GLU ALA 0.420635 0.62069
151 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.420382 0.666667
152 GLY ASP GLU VAL LYS VAL PHE ARG 0.419847 0.677966
153 ASN LEU LEU GLN LYS LYS 0.416667 0.692308
154 GLU THR LEU GLU ASP SER VAL PHE 0.415094 0.607143
155 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.414062 0.727273
156 ARG GLY TYR LEU TYR GLN GLY LEU 0.414062 0.733333
157 SER GLU ILE GLU PHE ALA ARG LEU 0.413534 0.619048
158 GLU VAL TYR GLU SER 0.412281 0.722222
159 ALA ALA TRP LEU PHE GLU ALA 0.412214 0.62069
160 GLU LEU ASP 1OL VAL GLU PHE 0.412214 0.730769
161 LYS HPE LYS 0.411765 0.770833
162 VAL TYR 0.408602 0.627451
163 THR PRO ASP TYR PHE LEU 0.408333 0.789474
164 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.40625 0.716667
165 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.406015 0.8
166 TRP GLU TYR ILE PRO ASN VAL 0.403974 0.716418
167 THR LYS CYS VAL PHE MET 0.403226 0.65
168 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.402778 0.6875
169 LYS PHE LYS 0.401961 0.708333
170 ALA THR ALA ALA ALA THR GLU ALA TYR 0.401709 0.735849
171 ACE MET GLU GLU VAL PHE 0.401709 0.614035
172 GLN VAL ASN PHE LEU GLY LYS 0.4 0.745455
173 GLU LEU GLU LYS TRP ALA SER 0.4 0.672131
174 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.4 0.721311
175 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.4 0.734375
176 TYR ASP GLN ILE LEU 0.4 0.754717
177 VAL ASN ASP ILE PHE GLU ALA ILE 0.4 0.672727
Similar Binding Sites (Proteins are less than 50% similar to leader)
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