Receptor
PDB id Resolution Class Description Source Keywords
5OVC 1.55 Å NON-ENZYME: OTHER PDZ DOMAIN FROM RAT SHANK3 BOUND TO THE C TERMINUS OF GKAP RATTUS NORVEGICUS PDZ DOMAIN PEPTIDE BINDING POST-SYNAPTIC DENSITY C TERMINPROTEIN BINDING
Ref.: STRUCTURAL BASIS FOR PDZ DOMAIN INTERACTIONS IN THE POST-SYNAPTIC DENSITY SCAFFOLDING PROTEIN SHANK3. J. NEUROCHEM. V. 145 449 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:701;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
ACE GLU ALA GLN THR ARG LEU B:986;
 Valid;
 none;
 Kd = 1.1 uM
757.823 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OVC 1.55 Å NON-ENZYME: OTHER PDZ DOMAIN FROM RAT SHANK3 BOUND TO THE C TERMINUS OF GKAP RATTUS NORVEGICUS PDZ DOMAIN PEPTIDE BINDING POST-SYNAPTIC DENSITY C TERMINPROTEIN BINDING
Ref.: STRUCTURAL BASIS FOR PDZ DOMAIN INTERACTIONS IN THE POST-SYNAPTIC DENSITY SCAFFOLDING PROTEIN SHANK3. J. NEUROCHEM. V. 145 449 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5OVC Kd = 1.1 uM ACE GLU ALA GLN THR ARG LEU n/a n/a
2 6EXJ Kd = 47 uM ACE ASP LEU GLN THR SER ILE n/a n/a
3 5OVP Kd = 9.1 uM ACE GLN LEU VAL THR SER 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 3QJM - ASP GLU THR ASN LEU n/a n/a
2 5OVC Kd = 1.1 uM ACE GLU ALA GLN THR ARG LEU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE GLU ALA GLN THR ARG LEU; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLU ALA GLN THR ARG LEU 1 1
2 GLU ALA GLN THR ARG LEU 0.783505 0.980392
3 THR ARG ARG GLU THR GLN LEU 0.747368 0.943396
4 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.632075 0.943396
5 ARG ARG ARG GLU THR GLN VAL 0.626263 0.924528
6 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.611111 0.961538
7 ALA ARG THR M3L GLN THR ALA ARG 0.587156 0.822581
8 SAC ARG GLY THR GLN THR GLU 0.581818 0.907407
9 ACE GLN THR ALA ARG PRK SER THR 0.575221 0.857143
10 ACE GLN THR ALA ARG BTK SER THR 0.571429 0.890909
11 ACE CSO ARG ALA THR LYS MET LEU 0.567797 0.796875
12 SER GLU ILE GLU PHE ALA ARG LEU 0.557377 0.875
13 ALA GLN THR ALA ARG ALY SER THR 0.556522 0.857143
14 ACE GLN THR ALA ARG KCR SER THR 0.555556 0.872727
15 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.555556 0.822581
16 ALA ARG THR MLY GLN THR ALA ARG TYR 0.54918 0.772727
17 ALA ARG THR GLU LEU TYR ARG SER LEU 0.544715 0.833333
18 ACE ALA ARG THR GLU VAL TYR NH2 0.538462 0.859649
19 SER SER ILE GLU PHE ALA ARG LEU 0.531746 0.859649
20 ALA ARG THR MLY GLN 0.518519 0.864407
21 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.516667 0.818182
22 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.515873 0.822581
23 ILE GLN GLN SER ILE GLU ARG ILE 0.513274 0.888889
24 ALA ARG THR LYS GLN THR ALA ARG LYS 0.513043 0.87037
25 ACE GLN LEU VAL THR SER LEU 0.504854 0.811321
26 ALA ALA LEU THR ARG ALA 0.504673 0.941176
27 ALA ARG THR ALY GLN THR ALA 0.504505 0.872727
28 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.495798 0.859649
29 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.495575 0.882353
30 SER ASP TYR GLN ARG LEU 0.491228 0.842105
31 ACE GLN GLU ARG GLU VAL PRO CYS 0.487805 0.681818
32 LEU GLU LYS ALA ARG GLY SER THR TYR 0.485714 0.806452
33 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.479675 0.651515
34 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.477876 0.806452
35 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.473684 0.806452
36 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.469565 0.833333
37 ALA ARG THR M3L GLN THR ALA ARG LYS 0.469027 0.790323
38 ACE ALA ARG THR LYS GLN 0.46789 0.867925
39 ARG ASP ARG ALA ALA LYS LEU 0.46729 0.830189
40 ALA ARG THR MLY GLN THR ALA ARG LYS 0.465517 0.847458
41 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.465517 0.875
42 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.458333 0.757576
43 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.457746 0.772727
44 ARG GLU ALA ALA 0.455446 0.843137
45 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.455357 0.867925
46 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.455224 0.671429
47 ASN ARG LEU LEU LEU THR GLY 0.454545 0.943396
48 GLN THR ALA ARG M3L SER 0.45082 0.793651
49 GLN ARG ALA THR LYS MET NH2 0.45082 0.842105
50 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.449541 0.903846
51 MET ABA LEU ARG MET THR ALA VAL MET 0.448819 0.859649
52 ALA ARG THR LYS GLN THR ALA ARG 0.446429 0.886792
53 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.446043 0.806452
54 VAL ALA ARG SER 0.445545 0.865385
55 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.445378 0.827586
56 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.445312 0.661538
57 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.444444 0.8
58 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.444444 0.884615
59 ACE ASP LEU GLN THR SER ILE 0.442478 0.796296
60 GLU ALA THR GLN LEU MET ASN 0.440678 0.763636
61 ALA 2MR THR MLY GLN THR ALA ALA 0.44 0.85
62 MET CYS LEU ARG NLE THR ALA VAL MET 0.439394 0.844828
63 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.438849 0.813559
64 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.438776 0.823529
65 MET CYS LEU ARG MET THR ALA VAL MET 0.438462 0.859649
66 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.437037 0.731343
67 THR ILE MET MET GLN ARG GLY 0.436975 0.844828
68 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.43609 0.694915
69 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.434783 0.847458
70 ACE ILE GLU SER THR GLU ILE 0.433962 0.759259
71 ARG GLU ASP GLN GLU THR ALA VAL 0.433628 0.769231
72 SER GLU LEU GLU ILE LYS ARG TYR 0.432836 0.819672
73 ALA MET ALA PRO ARG THR LEU LEU LEU 0.432836 0.724638
74 LEU PRO PHE GLU ARG ALA THR ILE MET 0.432258 0.694444
75 ALA SER ASN GLU ASN ALA GLU THR MET 0.432203 0.711864
76 ALA ARG 9AT 0.431579 0.901961
77 LEU PRO PHE GLU ARG ALA THR VAL MET 0.428571 0.704225
78 HIS MET THR GLU VAL VAL ARG ARG CYS 0.427536 0.757576
79 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.427419 0.741379
80 GLN THR ALA ARG M3L SER THR GLY 0.426357 0.793651
81 ALA GLN PHE SER ALA SER ALA SER ARG 0.42623 0.839286
82 2NC 0.422764 0.857143
83 GLU THR VAL ARG PHE GLN SER ASP 0.422222 0.890909
84 ARG ARG ALA THR LYS MET NH2 0.421488 0.810345
85 THR PHE GLN ALA PSA LEU ARG GLU 0.42069 0.847458
86 HIS GLU GLU LEU ALA LYS LEU 0.420561 0.75
87 LEU LYS THR LYS LEU LEU 0.420561 0.811321
88 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.419847 0.68254
89 ACE GLY ALA ALA GLN GLU GLU 0.419048 0.730769
90 GLN ARG SER THR SEP THR 0.418033 0.8
91 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.417323 0.875
92 GLU LEU LYS TPO GLU ARG TYR 0.417266 0.731343
93 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.416667 0.705882
94 ASN ARG LEU MET LEU THR GLY 0.416667 0.877193
95 ARG ARG ALA ALA 0.415842 0.807692
96 PHQ GLN THR ALA ARG LYS NH2 FOA 0.415493 0.727273
97 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.413043 0.810345
98 SER SER ARG THR ARG ARG GLU TPO GLN LEU 0.412844 0.677966
99 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.412587 0.790323
100 ARG GLN ALA SEP LEU SER ILE SER VAL 0.411765 0.803279
101 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.410596 0.695652
102 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.410072 0.774194
103 HIS MET THR GLU VAL VAL ARG HIS CYS 0.409722 0.746269
104 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.408696 0.872727
105 ASP ALA GLU PHE ARG HIS ASP 0.408 0.814815
106 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.407407 0.691176
107 LYS GLN THR ALA ARG M3L SER THR GLY 0.406504 0.793651
108 LEU ALA SER LEU GLU SER GLN SER 0.405405 0.792453
109 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.405229 0.757576
110 ALA THR ALA ALA ALA THR GLU ALA TYR 0.405172 0.655172
111 ARG VAL LEU PHE GLU ALA MET 0.404412 0.75
112 ACE DYW GLU THR GLY GLU LEU 0.403101 0.71875
113 PHE GLU ASP LEU ARG VAL SER SER PHE 0.402878 0.844828
114 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.402878 0.844828
115 LYS THR LYS LEU LEU 0.401869 0.811321
116 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.401709 0.872727
117 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.4 0.79661
118 PRO LEU GLU PSA ARG LEU 0.4 0.819672
119 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.4 0.742424
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE 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 : 5OVC; Ligand: ACE 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: 5ovc.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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