Receptor
PDB id Resolution Class Description Source Keywords
1Q3P 2.25 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE SHANK PDZ-LIGAND COMPLEX REVEALS A CLASS I PDZ INTERACTION AND A NOVEL PDZ-PDZ DIMERIZATION RATTUS NORVEGICUS SHANK PDZ GKAP CRYSTAL STRUCTURE PEPTIDE BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE SHANK PDZ-LIGAND COMPLEX REVEALS A CLASS I PDZ INTERACTION AND A NOVEL PDZ-PDZ DIMERIZATION J.BIOL.CHEM. V. 278 48099 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU ALA GLN THR ARG LEU C:1;
D:1;
Valid;
Valid;
none;
none;
submit data
716.794 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q3P 2.25 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE SHANK PDZ-LIGAND COMPLEX REVEALS A CLASS I PDZ INTERACTION AND A NOVEL PDZ-PDZ DIMERIZATION RATTUS NORVEGICUS SHANK PDZ GKAP CRYSTAL STRUCTURE PEPTIDE BINDING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE SHANK PDZ-LIGAND COMPLEX REVEALS A CLASS I PDZ INTERACTION AND A NOVEL PDZ-PDZ DIMERIZATION J.BIOL.CHEM. V. 278 48099 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 3QJM - ASP GLU THR ASN LEU n/a n/a
2 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5OVV Kd = 33 uM ACE ILE GLU SER THR GLU ILE n/a n/a
2 3QJM - ASP GLU THR ASN LEU n/a n/a
3 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
4 5OVC Kd = 1.1 uM ACE GLU ALA GLN THR ARG LEU n/a n/a
5 6EXJ Kd = 47 uM ACE ASP LEU GLN THR SER ILE n/a n/a
6 5OVP Kd = 9.1 uM ACE GLN LEU VAL THR SER LEU n/a n/a
7 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5EMB - GLN GLU GLU TRP SEP THR VAL MET n/a n/a
2 5ELQ Kd = 2 uM ARG GLU ASP GLN GLU THR ALA VAL n/a n/a
3 5EMA Kd = 5.9 uM PRO ASP ASP ILE SEP THR VAL VAL n/a n/a
4 5EM9 Kd = 2.7 uM PRO GLU SEP LEU GLU SER CYS PHE n/a n/a
5 5OVV Kd = 33 uM ACE ILE GLU SER THR GLU ILE n/a n/a
6 1RZX Kd = 80 uM ACE VAL LYS GLU SER LEU VAL n/a n/a
7 5I7Z - LEU PRO PRO GLU GLU ARG LEU ILE n/a n/a
8 1Q3P - GLU ALA GLN THR ARG LEU n/a n/a
9 6EXJ Kd = 47 uM ACE ASP LEU GLN THR SER ILE n/a n/a
10 5OVP Kd = 9.1 uM ACE GLN LEU VAL THR SER LEU n/a n/a
11 3O5N Ki = 17.2 uM BR0 C14 H12 N2 O6 c1cc(c2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLU ALA GLN THR ARG LEU; Similar ligands found: 155
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU ALA GLN THR ARG LEU 1 1
2 ACE GLU ALA GLN THR ARG LEU 0.783505 0.980392
3 THR ARG ARG GLU THR GLN LEU 0.739583 0.961538
4 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.673077 0.961538
5 ARG ARG ARG GLU THR GLN VAL 0.62 0.942308
6 ALA ARG THR M3L GLN THR ALA ARG 0.611111 0.806452
7 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.576577 0.980392
8 GLU ALA THR GLN LEU MET ASN 0.568807 0.777778
9 SER GLU ILE GLU PHE ALA ARG LEU 0.565574 0.890909
10 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.564103 0.806452
11 ALA ARG THR MLY GLN 0.542056 0.847458
12 ALA ARG THR GLU LEU TYR ARG SER LEU 0.540323 0.847458
13 SER SER ILE GLU PHE ALA ARG LEU 0.539683 0.875
14 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.536 0.806452
15 ALA ARG THR LYS GLN THR ALA ARG LYS 0.535088 0.886792
16 GLN THR ALA ARG M3L SER 0.534483 0.777778
17 ALA ALA LEU THR ARG ALA 0.528302 0.96
18 SAC ARG GLY THR GLN THR GLU 0.521739 0.888889
19 ALA ARG THR MLY GLN THR ALA ARG TYR 0.52 0.757576
20 GLU THR VAL ARG PHE GLN SER ASP 0.519685 0.907407
21 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.516949 0.842105
22 ILE GLN GLN SER ILE GLU ARG ILE 0.508772 0.90566
23 GLN ARG ALA THR LYS MET NH2 0.508475 0.857143
24 ASN ARG LEU LEU LEU THR GLY 0.504673 0.961538
25 ACE GLN THR ALA ARG PRK SER THR 0.504202 0.839286
26 GLN THR ALA ARG M3L SER THR GLY 0.504065 0.777778
27 MET ABA LEU ARG MET THR ALA VAL MET 0.504065 0.875
28 MET CYS LEU ARG MET THR ALA VAL MET 0.504 0.875
29 ACE GLN THR ALA ARG BTK SER THR 0.5 0.872727
30 ACE CSO ARG ALA THR LYS MET LEU 0.5 0.78125
31 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.5 0.790323
32 GLN ARG SER THR SEP THR 0.5 0.813559
33 ALA ARG THR ALY GLN THR ALA 0.5 0.854545
34 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.495575 0.790323
35 MET CYS LEU ARG NLE THR ALA VAL MET 0.492188 0.859649
36 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.491228 0.816667
37 GLU LEU LYS TPO GLU ARG TYR 0.488722 0.742424
38 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.488372 0.706897
39 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.487805 0.833333
40 SER ASP TYR GLN ARG LEU 0.486957 0.857143
41 ALA ARG THR MLY GLN THR ALA ARG LYS 0.486957 0.830508
42 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.486957 0.857143
43 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.485915 0.769231
44 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.484848 0.813559
45 ACE ALA ARG THR GLU VAL TYR NH2 0.483607 0.875
46 THR ILE MET MET GLN ARG GLY 0.482759 0.859649
47 LEU GLU LYS ALA ARG GLY SER THR TYR 0.482269 0.819672
48 GLU ARG GLY MET THR 0.482143 0.854545
49 ARG ASP ARG ALA ALA LYS LEU 0.476636 0.846154
50 ACE GLN THR ALA ARG KCR SER THR 0.475806 0.854545
51 ALA GLN THR ALA ARG ALY SER THR 0.47541 0.839286
52 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.474453 0.790323
53 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.472222 0.921569
54 LEU LYS THR LYS LEU LEU 0.471154 0.826923
55 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.470149 0.810345
56 VAL ALA ARG SER 0.47 0.882353
57 ALA ARG THR LYS GLN THR ALA ARG 0.468468 0.903846
58 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.46729 0.901961
59 LYS THR LYS LEU LEU 0.466019 0.826923
60 ARG GLU ALA ALA 0.465347 0.86
61 ALA ARG THR M3L GLN THR ALA ARG LYS 0.464912 0.774194
62 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.464 0.661538
63 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.462687 0.681159
64 ASN ARG LEU MET LEU THR GLY 0.461538 0.892857
65 ALA 2MR THR MLY GLN THR ALA ALA 0.459677 0.833333
66 ALA ARG 9AT 0.457447 0.92
67 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.45614 0.830508
68 HIS MET THR GLU VAL VAL ARG ARG CYS 0.455882 0.769231
69 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.454545 0.826923
70 ARG ARG ALA ALA 0.454545 0.823529
71 ARG ARG ALA THR LYS MET NH2 0.453782 0.824561
72 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.451852 0.824561
73 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.451327 0.884615
74 SER GLU LEU GLU ILE LYS ARG TYR 0.451128 0.833333
75 GLU LEU LYS ARG LYS MET ILE TYR MET 0.446043 0.746032
76 MET ALA ARG 0.445545 0.796296
77 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.444444 0.742424
78 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.443609 0.807018
79 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.442623 0.843137
80 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.442478 0.888889
81 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.440678 0.862745
82 LEU ALA SER LEU GLU SER GLN SER 0.440367 0.807692
83 ARG GLN ALA SEP LEU SER ILE SER VAL 0.440298 0.816667
84 ALA MET ALA PRO ARG THR LEU LEU LEU 0.440298 0.710145
85 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.44 0.769231
86 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.439716 0.803279
87 ASP ALA GLU PHE ARG HIS ASP 0.439024 0.830189
88 LYS LEU VAL GLN LEU LEU THR THR THR 0.438596 0.846154
89 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.437956 0.786885
90 ACE ALA ARG THR LYS GLN 0.4375 0.884615
91 HIS MET THR GLU VAL VAL ARG HIS CYS 0.43662 0.757576
92 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.436508 0.890909
93 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.434783 0.671642
94 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.434783 0.888889
95 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.434483 0.757576
96 ALA GLN PHE SER ALA SER ALA SER ARG 0.434426 0.854545
97 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.434343 0.84
98 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.433071 0.844828
99 GLU LEU ARG ARG LYS MET MET TYR MET 0.431818 0.746032
100 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.430769 0.671875
101 PHE GLU ASP LEU ARG VAL SER SER PHE 0.430657 0.859649
102 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.430657 0.859649
103 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.429752 0.842105
104 GLU LEU ASN ARG LYS MET ILE TYR MET 0.428571 0.765625
105 THR PHE GLN ALA PSA LEU ARG GLU 0.427586 0.862069
106 ASN SER THR LEU GLN 0.425926 0.773585
107 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.425532 0.634921
108 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.424 0.754386
109 ARG ARG GLU VAL HIS THR TYR TYR 0.422535 0.742424
110 PHQ GLN THR ALA ARG LYS NH2 FOA 0.422535 0.738462
111 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.421053 0.735294
112 LEU PRO PHE GLU ARG ALA THR ILE MET 0.420382 0.704225
113 SER ARG TYR TRP ALA ILE ARG THR ARG 0.42 0.705882
114 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.419847 0.859649
115 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.41958 0.741935
116 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.419355 0.826923
117 ACE GLN LEU VAL THR SER LEU 0.418182 0.792453
118 ALA ARG LYS LEU ASP 0.418182 0.884615
119 ARG GLU ASP GLN GLU THR ALA VAL 0.417391 0.784314
120 LEU PRO PHE GLU ARG ALA THR VAL MET 0.416667 0.714286
121 HIS GLU GLU LEU ALA LYS LEU 0.416667 0.764706
122 PTR LEU ARG VAL ALA 0.416 0.703125
123 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.415493 0.783333
124 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.414966 0.714286
125 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.414815 0.830508
126 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.414815 0.777778
127 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.414634 0.826923
128 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.414634 0.814815
129 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.412371 0.72
130 LYS PRO VAL LEU ARG THR ALA 0.411765 0.765625
131 ASP LEU THR ARG PRO 0.41129 0.78125
132 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.410959 0.730159
133 GLU ASP LEU 0.410526 0.72
134 THR LEU ILE ASP LEU THR GLU LEU ILE 0.410256 0.769231
135 SER SER ARG THR ARG ARG GLU TPO GLN LEU 0.409091 0.689655
136 2NC 0.408 0.872727
137 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.407692 0.724138
138 ARG GLY TYR VAL TYR GLN GLY LEU 0.407407 0.79661
139 MET CYS PRO ARG MET THR ALA VAL MET 0.406897 0.710145
140 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.406667 0.642857
141 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.406667 0.753846
142 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.406015 0.807018
143 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.405594 0.79661
144 ASN ARG LEU ILE LEU THR GLY 0.405172 0.865385
145 ALA SER ASN GLU ASN ALA GLU THR MET 0.404959 0.724138
146 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.404908 0.636364
147 ACE GLN GLU ARG GLU VAL PRO CYS 0.40458 0.666667
148 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.404412 0.783333
149 LYS GLN THR ALA ARG M3L SER THR GLY 0.403226 0.777778
150 GLU ALY ARG 0.401786 0.777778
151 ACE ASP LEU GLN THR SER ILE 0.401709 0.777778
152 ARG GLY TYR LEU TYR GLN GLY LEU 0.401515 0.79661
153 ASP ALA GLU PHE ARG HIS ASP SER 0.40146 0.693548
154 PHE TYR ARG ALA LEU MET 0.4 0.741935
155 ASP ALA ASP GLU TYR LEU 0.4 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU ALA GLN THR ARG LEU; 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 : 1Q3P; Ligand: GLU ALA GLN THR ARG LEU; 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: 1q3p.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Q3P; Ligand: GLU ALA GLN THR ARG LEU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1q3p.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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