Receptor
PDB id Resolution Class Description Source Keywords
1OQN 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE PHOSPHOTYROSINE BINDING DOMAIN (PTB) OF MOUSE DISABLED 1 (DAB1) MUS MUSCULUS PTB INOSITOL APP SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURES OF THE DAB HOMOLOGY DOMAINS OF MOUSE DISABLED 1 AND 2 J.BIOL.CHEM. V. 278 36572 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASN GLY TYR GLU ASN PRO THR TYR LYS C:1501;
D:1501;
Valid;
Valid;
none;
none;
submit data
1085.14 n/a O=C([...
I3P A:1601;
B:1602;
Valid;
Valid;
none;
none;
submit data
420.096 C6 H15 O15 P3 [C@H]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NTV 1.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE DISABLED-1 (DAB1) PTB DOMAIN-APOER2 COMPLEX MUS MUSCULUS BETA-SANDWICH SIGNALING PROTEIN
Ref.: ORIGINS OF PEPTIDE SELECTIVITY AND PHOSPHOINOSITIDE REVEALED BY STRUCTURES OF DISABLED-1 PTB DOMAIN COM STRUCTURE V. 11 569 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1NTV - ASN PHE ASP ASN PRO VAL TYR ARG LYS THR n/a n/a
2 1OQN - I3P C6 H15 O15 P3 [C@H]1([C@....
3 1NU2 - I3P C6 H15 O15 P3 [C@H]1([C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1M7E - ASN GLY TYR GLU ASN PRO THR TYR LYS n/a n/a
2 1NTV - ASN PHE ASP ASN PRO VAL TYR ARG LYS THR n/a n/a
3 1OQN - I3P C6 H15 O15 P3 [C@H]1([C@....
4 1NU2 - I3P C6 H15 O15 P3 [C@H]1([C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1M7E - ASN GLY TYR GLU ASN PRO THR TYR LYS n/a n/a
2 1NTV - ASN PHE ASP ASN PRO VAL TYR ARG LYS THR n/a n/a
3 1OQN - I3P C6 H15 O15 P3 [C@H]1([C@....
4 1NU2 - I3P C6 H15 O15 P3 [C@H]1([C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASN GLY TYR GLU ASN PRO THR TYR LYS; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN GLY TYR GLU ASN PRO THR TYR LYS 1 1
2 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.691275 1
3 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.598726 0.926471
4 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.597315 0.940298
5 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.573333 0.859155
6 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.566879 0.882353
7 GLN MET PRO THR GLU ASP GLU TYR 0.558442 0.857143
8 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.549383 0.847222
9 ARG THR PHE SER PRO THR TYR GLY LEU 0.54321 0.837838
10 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.542169 0.851351
11 LYS THR PHE PRO PRO THR GLU PRO LYS 0.522293 0.907692
12 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.519774 0.792208
13 ARG PRO MET THR TYR LYS GLY ALA LEU 0.517241 0.769231
14 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.514793 0.855072
15 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.512821 0.863014
16 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.502959 0.882353
17 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.497326 0.826667
18 GLU ALA ASP PRO THR GLY HIS SER TYR 0.497076 0.926471
19 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.497041 0.926471
20 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.49697 0.895522
21 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.491124 0.867647
22 LEU PRO PHE GLU LYS SER THR VAL MET 0.491018 0.805556
23 GLU PRO VAL GLU THR THR ASP TYR 0.490196 0.893939
24 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.488506 0.901408
25 ALA THR PRO PHE GLN GLU 0.483221 0.830769
26 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.482353 0.882353
27 THR THR ALA PRO PHE LEU SER GLY LYS 0.478788 0.84058
28 SER THR SEP PRO THR PHE ASN LYS 0.473373 0.794521
29 LEU PHE GLY TYR PRO VAL TYR VAL 0.471698 0.865672
30 GLY SER ASP PRO PHE LYS 0.469388 0.861538
31 ARG PRO MET THR PHE LYS GLY ALA LEU 0.469274 0.730769
32 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.469136 0.850746
33 ACE TYR PRO ILE GLN GLU THR 0.467949 0.823529
34 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.467391 0.939394
35 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.467066 0.824324
36 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.466216 0.875
37 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.463687 0.876712
38 ASP ILE ASN TYR TYR THR SER GLU PRO 0.462963 0.926471
39 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.462766 0.738095
40 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.461988 0.9
41 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.461538 0.746667
42 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.461078 0.791045
43 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.461078 0.84058
44 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.45977 0.849315
45 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.458824 0.757143
46 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.457143 0.842857
47 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.456522 0.766234
48 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.455621 0.869565
49 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.454545 0.865672
50 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.454545 0.865672
51 ARG TYR PRO LEU THR PHE GLY TRP 0.451613 0.826667
52 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.450617 0.909091
53 LEU PRO PHE ASP LYS THR THR ILE MET 0.450292 0.805556
54 THR PRO TYR ASP ILE ASN GLN MET LEU 0.450292 0.833333
55 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.449102 0.838235
56 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.447514 0.867647
57 GLN ILE MET TYR ASN TYR PRO ALA MET 0.447059 0.859155
58 LEU GLU LYS ALA ARG GLY SER THR TYR 0.447059 0.689189
59 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.44586 0.735294
60 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.445783 0.802817
61 LEU PRO SER PHE GLU THR ALA LEU 0.444444 0.838235
62 TYR PRO LYS ARG ILE ALA 0.444444 0.767123
63 TYR SEP PRO THR SEP PRO SER 0.443709 0.833333
64 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.442529 0.805556
65 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.441718 0.779412
66 ALA THR ILE GLY THR ALA MET TYR LYS 0.441718 0.690141
67 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.441341 0.807692
68 SER SER TYR ARG ARG PRO VAL GLY ILE 0.441176 0.8
69 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.441176 0.861111
70 LEU PRO PHE ASP LYS SER THR ILE MET 0.440678 0.794521
71 THR ASN GLU TYR LYS VAL 0.440559 0.727273
72 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.440476 0.826087
73 TRP GLU TYR ILE PRO ASN VAL 0.44 0.871429
74 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.44 0.722892
75 ACE GLY LYS SER PHE SER LYS PRO ARG 0.4375 0.838235
76 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.437126 0.867647
77 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.435294 0.926471
78 PHE PRO THR LYS ASP VAL ALA LEU 0.434524 0.865672
79 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.433735 0.850746
80 LEU PRO PHE GLU ARG ALA THR VAL MET 0.433333 0.74026
81 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.432099 0.767123
82 PRO SER TYR SEP PRO THR SEP PRO SER 0.432099 0.833333
83 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.431818 0.913043
84 THR THR ALA PRO SER LEU SER GLY LYS 0.43125 0.811594
85 GLN ASN TYR PRO ILE VAL GLN 0.43125 0.852941
86 ASP ILE ALA TYR TYR THR SER GLU PRO 0.43125 0.911765
87 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.429448 0.882353
88 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.429379 0.910448
89 HIS SER ILE THR TYR LEU LEU PRO VAL 0.428571 0.873239
90 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.428571 0.910448
91 LEU PRO PHE GLU ARG ALA THR ILE MET 0.428571 0.730769
92 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.428571 0.835616
93 LYS TYR LYS 0.426357 0.6875
94 GLY GLY LYS LYS LYS TYR GLN LEU 0.425676 0.701493
95 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.42515 0.926471
96 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.424581 0.926471
97 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.424242 0.828947
98 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.424242 0.869565
99 ALA PHE ARG ILE PRO LEU THR ARG 0.423529 0.77027
100 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.423077 0.743243
101 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.422619 0.867647
102 N7P THR SEP PRO SER TYR SET 0.42236 0.786667
103 VAL PRO LEU ARG PRO MET THR TYR 0.421965 0.779221
104 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.421348 0.808219
105 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.421348 0.810811
106 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.420765 0.835616
107 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.420732 0.882353
108 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.420118 0.910448
109 GLU TYR GLY PRO LYS TRP ASN LYS 0.419355 0.875
110 GLU ASN GLN LYS GLU TYR PHE PHE 0.418919 0.78125
111 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.418182 0.925373
112 GLY GLY CYS PHE SER LYS PRO LYS MYR 0.418079 0.814286
113 SER ILE ILE GLY PHE GLU LYS LEU 0.415094 0.652174
114 CYS THR PHE LYS THR LYS THR ASN 0.414966 0.727273
115 GLU GLU ASN ASP PRO ASP TYR 0.414966 0.90625
116 ARG PHE PRO LEU THR PHE GLY TRP 0.413978 0.8
117 SER SER ARG LYS GLU TYR TYR ALA 0.413333 0.676056
118 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.412429 0.783784
119 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.412121 0.824324
120 GLU LEU ASN ARG LYS MET ILE TYR MET 0.411429 0.628205
121 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.410811 0.815789
122 1IP CYS PHE SER LYS PRO ARG 0.410405 0.794521
123 GLU GLN TYR LYS PHE TYR SER VAL 0.410256 0.761194
124 ALA MET TYR LYS 0.410072 0.628571
125 GLY GLY LYS LYS LYS TYR LYS LEU 0.409722 0.701493
126 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.409639 0.764706
127 LYS PRO PHE PTR VAL ASN VAL NH2 0.409357 0.835616
128 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.409091 0.767123
129 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.40796 0.815789
130 CYS THR GLU LEU LYS LEU SER ASP TYR 0.407407 0.710145
131 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.40678 0.767123
132 ARG ARG GLU VAL HIS THR TYR TYR 0.405882 0.767123
133 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.405405 0.808219
134 SER SER GLY LYS VAL PRO LEU 0.405229 0.794118
135 PHE ASN PHE PRO GLN ILE THR 0.404908 0.880597
136 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.404908 0.686567
137 GLY SER ASP PRO TRP LYS 0.404908 0.865672
138 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.404624 0.746667
139 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.404624 0.828947
140 THR LYS ASN TYR LYS GLN THR SER VAL 0.403727 0.761194
141 GLU LEU ARG ARG LYS MET MET TYR MET 0.403727 0.61039
142 PRO ARG GLY TYR PRO GLY GLN VAL 0.403614 0.850746
143 ACE GLY LYS SER PHE SER LYS PRO ARG MYR 0.403315 0.814286
144 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.403226 0.926471
145 GLU VAL PTR GLU SER PRO 0.402516 0.797297
146 LEU SER SER PRO VAL THR LYS SER PHE 0.402367 0.823529
147 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.402299 0.821918
148 ASP GLY PTR MET PRO 0.401274 0.75
149 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.401235 0.746269
150 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.401163 0.719512
151 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.401163 0.756757
152 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.40107 0.710843
153 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.401015 0.802632
154 ARG VAL SER PRO SER THR SER TYR THR PRO 0.4 0.850746
155 THR PHE LYS LYS THR ASN 0.4 0.738462
156 GLY ASP CYS PHE SER LYS PRO ARG 0.4 0.777778
Ligand no: 2; Ligand: I3P; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 I3S 1 1
2 I3P 1 1
3 4IP 0.724138 0.966667
4 2IP 0.692308 1
5 I0P 0.678571 0.966667
6 ITP 0.655172 1
7 I4P 0.653846 0.933333
8 IP2 0.642857 1
9 5IP 0.6 0.933333
10 I5P 0.6 0.933333
11 IP5 0.6 0.933333
12 5MY 0.6 0.933333
13 I4D 0.566667 0.966667
14 IBS 0.511111 0.789474
15 I6P 0.481481 0.933333
16 IHP 0.481481 0.933333
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN GLY TYR GLU ASN PRO THR TYR LYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: I3P; Similar ligands found: 1
No: Ligand Similarity coefficient
1 Y3 0.8807
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NTV; Ligand: ASN PHE ASP ASN PRO VAL TYR ARG LYS THR; 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: 1ntv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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