Receptor
PDB id Resolution Class Description Source Keywords
1MFG 1.25 Å NON-ENZYME: SIGNAL_HORMONE THE STRUCTURE OF ERBIN PDZ DOMAIN BOUND TO THE CARBOXY- TERMINAL TAIL OF THE ERBB2 RECEPTOR HOMO SAPIENS PDZ DOMAIN PROTEIN-PEPTIDE COMPLEX ERB-B2 ERBIN. SIGNALING PROTEIN
Ref.: NOVEL MODE OF LIGAND RECOGNITION BY THE ERBIN PDZ DOMAIN J.BIOL.CHEM. V. 278 1399 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU TYR LEU GLY LEU ASP VAL PRO VAL B:1247;
Valid;
none;
Kd ~ 50 uM
1002.13 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MFG 1.25 Å NON-ENZYME: SIGNAL_HORMONE THE STRUCTURE OF ERBIN PDZ DOMAIN BOUND TO THE CARBOXY- TERMINAL TAIL OF THE ERBB2 RECEPTOR HOMO SAPIENS PDZ DOMAIN PROTEIN-PEPTIDE COMPLEX ERB-B2 ERBIN. SIGNALING PROTEIN
Ref.: NOVEL MODE OF LIGAND RECOGNITION BY THE ERBIN PDZ DOMAIN J.BIOL.CHEM. V. 278 1399 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6Q0U - TYR TYR GLU SER GLY TRP LEU n/a n/a
2 1MFL Kd ~ 128 uM GLU PTR LEU GLY LEU ASP VAL PRO VAL n/a n/a
3 6Q0M - TYR TYR GLU SER ASP TRP LEU n/a n/a
4 6Q0N - THR GLY TYR GLU THR TRP VAL n/a n/a
5 1MFG Kd ~ 50 uM GLU TYR LEU GLY LEU ASP VAL PRO VAL 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 214 families.
1 6Q0U - TYR TYR GLU SER GLY TRP LEU n/a n/a
2 1MFL Kd ~ 128 uM GLU PTR LEU GLY LEU ASP VAL PRO VAL n/a n/a
3 6Q0M - TYR TYR GLU SER ASP TRP LEU n/a n/a
4 6Q0N - THR GLY TYR GLU THR TRP VAL n/a n/a
5 1MFG Kd ~ 50 uM GLU TYR LEU GLY LEU ASP VAL PRO VAL 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 181 families.
1 6MS1 Kd = 5970 nM GLY SER TYR LEU VAL THR SER VAL n/a n/a
2 3DIW Kd = 0.19 uM ASN GLN LEU ALA TRP PHE ASP THR ASP LEU n/a n/a
3 2AWX - HIS HIS n/a n/a
4 2AWU - ALA HIS HIS n/a n/a
5 6Q0U - TYR TYR GLU SER GLY TRP LEU n/a n/a
6 1MFL Kd ~ 128 uM GLU PTR LEU GLY LEU ASP VAL PRO VAL n/a n/a
7 6Q0M - TYR TYR GLU SER ASP TRP LEU n/a n/a
8 6Q0N - THR GLY TYR GLU THR TRP VAL n/a n/a
9 1MFG Kd ~ 50 uM GLU TYR LEU GLY LEU ASP VAL PRO VAL n/a n/a
10 5WOU Kd = 664 nM LEU PRO SER PHE GLU THR ALA LEU n/a n/a
11 6MTU Kd = 6083 nM PRO HIS THR ASN GLU THR SEP LEU n/a n/a
12 5VWK - PRO ALA TRP ASP GLU THR ASN LEU n/a n/a
13 5VWI - PRO ALA TRP ASP GLU THR ASN LEU n/a n/a
14 2I0L - ARG ARG ARG GLU THR GLN VAL n/a n/a
15 1N7F - ALA THR VAL ARG THR TYR SER CYS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLU TYR LEU GLY LEU ASP VAL PRO VAL; Similar ligands found: 157
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU TYR LEU GLY LEU ASP VAL PRO VAL 1 1
2 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.585185 0.90625
3 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.575342 0.951613
4 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.575342 0.951613
5 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.57047 0.921875
6 LEU PHE GLY TYR PRO VAL TYR VAL 0.566434 0.951613
7 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.534247 0.893939
8 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.525 0.9375
9 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.522013 0.9375
10 GLU PRO VAL GLU THR THR ASP TYR 0.513889 0.920635
11 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.513158 0.952381
12 ARG THR PHE SER PRO THR TYR GLY LEU 0.509434 0.833333
13 GLU ALA ASP PRO THR GLY HIS SER TYR 0.509202 0.84058
14 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.506667 0.921875
15 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.504065 0.866667
16 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.503356 0.890625
17 HIS SER ILE THR TYR LEU LEU PRO VAL 0.5 0.842857
18 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.5 0.907692
19 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.493902 0.893939
20 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.493671 0.923077
21 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.493506 0.9375
22 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.490798 0.857143
23 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.487179 0.920635
24 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.486486 0.850746
25 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.484848 0.895522
26 GLN MET PRO THR GLU ASP GLU TYR 0.483871 0.852941
27 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.480519 0.909091
28 GLN ASN TYR PRO ILE VAL GLN 0.47973 0.936508
29 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.476821 0.907692
30 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.476471 0.810811
31 TRP GLU TYR ILE PRO ASN VAL 0.47561 0.867647
32 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.47561 0.7375
33 SER SER GLY LYS VAL PRO LEU SER 0.475177 0.830769
34 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.474359 0.9375
35 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.474359 0.921875
36 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.473373 0.785714
37 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.471698 0.895522
38 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.471591 0.810811
39 THR PRO TYR ASP ILE ASN GLN MET LEU 0.469136 0.855072
40 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.469136 0.850746
41 SER PRO ILE VAL PRO SER PHE ASP MET 0.468354 0.814286
42 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.468085 0.933333
43 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.467532 0.863636
44 ILE THR ASP GLN VAL PRO PHE SER VAL 0.465409 0.876923
45 ILE LEU GLY PRO PRO GLY SER VAL TYR 0.465409 0.909091
46 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.464968 0.797101
47 SER SER GLY LYS VAL PRO LEU 0.464286 0.84375
48 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.463415 0.869565
49 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.462963 0.892308
50 ILE MET ASP GLN VAL PRO PHE SER VAL 0.462963 0.811594
51 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.460526 0.923077
52 TYR TYR SER ILE ILE PRO HIS SER ILE 0.458599 0.816901
53 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.458599 0.892308
54 ASN ASP TRP LEU LEU PRO SER TYR 0.458333 0.857143
55 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.458101 0.857143
56 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.457831 0.846154
57 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.45679 0.9375
58 GLU LEU ASP LYS TYR ALA SER 0.454545 0.777778
59 THR THR ALA PRO PHE LEU SER GLY LYS 0.453416 0.863636
60 ARG TYR PRO LEU THR PHE GLY TRP 0.452514 0.821918
61 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.452229 0.705882
62 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.449367 0.818182
63 GLU TYR GLY PRO LYS TRP ASN LYS 0.448276 0.901639
64 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.448052 0.907692
65 PRO ARG GLY TYR PRO GLY GLN VAL 0.448052 0.935484
66 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.446429 0.895522
67 GLU ASN LEU TYR PHE GLN 0.446043 0.703125
68 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.443662 0.791045
69 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.443114 0.842857
70 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.443038 0.818182
71 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.44 0.746835
72 GLU VAL PTR GLU SER PRO 0.439189 0.842857
73 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.439153 0.8
74 TYR ASP LEU SEP LEU PRO PHE PRO 0.439024 0.808219
75 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.43871 0.77027
76 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.438596 0.797297
77 ARG PRO MET THR TYR LYS GLY ALA LEU 0.435028 0.810811
78 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.434524 0.867647
79 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.433735 0.830769
80 GLU THR PHE TYR VAL ASP GLY 0.433566 0.723077
81 GLU PHE SER PRO 0.431818 0.83871
82 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.431373 0.794118
83 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.431034 0.794521
84 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.43038 0.705882
85 GLN ILE MET TYR ASN TYR PRO ALA MET 0.430303 0.828571
86 ARG LEU TYR HIS SEP LEU PRO ALA 0.430233 0.734177
87 GLU LEU PRO LEU VAL LYS ILE 0.42953 0.83871
88 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.42953 0.734375
89 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.429412 0.907692
90 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.429412 0.855072
91 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.429412 0.805556
92 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.425676 0.888889
93 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.425287 0.779221
94 ASN LEU VAL PRO THR VAL ALA THR VAL 0.424658 0.84375
95 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.424242 0.830986
96 SER SER TYR ARG ARG PRO VAL GLY ILE 0.424242 0.819444
97 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.423729 0.797297
98 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.423529 0.921875
99 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.421769 0.84375
100 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.420382 0.695652
101 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.42 0.857143
102 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.418301 0.84375
103 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.418301 0.723077
104 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.418301 0.835821
105 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.418182 0.685714
106 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.417722 0.731343
107 LEU PRO SER PHE GLU THR ALA LEU 0.417722 0.890625
108 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.417647 0.846154
109 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.417178 0.816901
110 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.417178 0.826087
111 PHE PRO THR LYS ASP VAL ALA LEU 0.417178 0.890625
112 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.416149 0.867647
113 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.416149 0.706667
114 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.415205 0.882353
115 SER PRO LEU ASP SER LEU TRP TRP ILE 0.414634 0.814286
116 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.414634 0.820895
117 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.414508 0.786667
118 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.414474 0.815385
119 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.414474 0.846154
120 GLU GLU ASN ASP PRO ASP TYR 0.414286 0.873016
121 PRO GLN PTR GLU GLU ILE PRO ILE 0.41358 0.814286
122 ARG PHE PRO LEU THR PHE GLY TRP 0.413408 0.794521
123 ARG GLY TYR LEU TYR GLN GLY LEU 0.413333 0.705882
124 ASN LEU VAL PRO SER VAL ALA THR VAL 0.413333 0.846154
125 ASP ALA ASP GLU TYR LEU 0.413043 0.721311
126 THR THR ALA PRO SER LEU SER GLY LYS 0.412903 0.833333
127 TYR PRO TYR 0.412698 0.83871
128 MET TYR TRP TYR PRO TYR 0.4125 0.797101
129 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.411392 0.782609
130 ASP SEP TYR GLU VAL LEU ASP LEU 0.411392 0.657143
131 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.410714 0.833333
132 PTR VAL PRO MET LEU 0.410596 0.777778
133 ASP ILE ASN TYR TYR THR SER GLU PRO 0.409938 0.867647
134 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.408537 0.7125
135 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.407407 0.797101
136 ALA THR PRO PHE GLN GLU 0.406667 0.885246
137 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.40625 0.876923
138 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.406061 0.764706
139 ALA PHE ARG ILE PRO LEU THR ARG 0.406061 0.788732
140 TYR SEP PRO THR SEP PRO SER 0.405405 0.777778
141 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.405405 0.870968
142 PRO SER TYR SEP PRO THR SEP PRO SER 0.405063 0.777778
143 VAL PRO LEU ARG PRO MET THR TYR 0.404762 0.797297
144 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.404762 0.774648
145 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.404624 0.828571
146 PHE GLU ASP ASN PHE VAL PRO 0.403974 0.846154
147 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.403727 0.808219
148 TYR TYR SER ILE ALA PRO HIS SER ILE 0.403614 0.791667
149 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.402235 0.84058
150 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.402174 0.767123
151 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.401316 0.787879
152 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.401316 0.787879
153 DHI PRO PHE HIS LEU LEU VAL TYR 0.401163 0.863636
154 ARG GLY TYR VAL TYR GLN GLY LEU 0.4 0.705882
155 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.4 0.773333
156 GLU GLN TYR LYS PHE TYR SER VAL 0.4 0.727273
157 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.4 0.712329
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU TYR LEU GLY LEU ASP VAL PRO VAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MFG; Ligand: GLU TYR LEU GLY LEU ASP VAL PRO VAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1mfg.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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