Receptor
PDB id Resolution Class Description Source Keywords
5HEY 1.5 Å NON-ENZYME: OTHER THE THIRD PDZ DOMAIN FROM THE SYNAPTIC PROTEIN PSD-95 (G330T IN COMPLEX WITH A C-TERMINAL PEPTIDE DERIVED FROM CRIPT RATTUS NORVEGICUS PDZ GLGF DHR ADHESION SYNAPSE SYNAPTIC DENSITY PEPTIDEDOMAIN PEPTIDE BINDING PROTEIN
Ref.: ORIGINS OF ALLOSTERY AND EVOLVABILITY IN PROTEINS: STUDY. CELL(CAMBRIDGE,MASS.) V. 166 468 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THR LYS ASN TYR LYS GLN THR SER VAL B:2;
Valid;
Atoms found LESS than expected: % Diff = 0.013;
Kd = 2.2 uM
968.1 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HFF 1.75 Å NON-ENZYME: OTHER THE THIRD PDZ DOMAIN FROM THE SYNAPTIC PROTEIN PSD-95 (G330T DOUBLE MUTANT) IN COMPLEX WITH A MUTANT C-TERMINAL PEPTIDE F ROM CRIPT (T-2F) RATTUS NORVEGICUS PDZ GLGF DHR ADHESION SYNAPSE SYNAPTIC DENSITY PEPTIDEDOMAIN PEPTIDE BINDING PROTEIN
Ref.: ORIGINS OF ALLOSTERY AND EVOLVABILITY IN PROTEINS: STUDY. CELL(CAMBRIDGE,MASS.) V. 166 468 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5HFB Kd = 26.9 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
2 5HEB Kd = 0.8 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
3 1BE9 - LYS GLN THR SER VAL n/a n/a
4 5HED Kd = 36 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
5 5HFF Kd = 0.5 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
6 5HF1 Kd = 1.8 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
7 5HFC Kd = 1.9 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
8 5HEY Kd = 2.2 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5HFB Kd = 26.9 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
2 5HEB Kd = 0.8 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
3 1BE9 - LYS GLN THR SER VAL n/a n/a
4 5HED Kd = 36 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
5 5HFF Kd = 0.5 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
6 5HF1 Kd = 1.8 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
7 5HFC Kd = 1.9 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
8 5HEY Kd = 2.2 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5HFB Kd = 26.9 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
2 5HEB Kd = 0.8 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
3 1BE9 - LYS GLN THR SER VAL n/a n/a
4 5HED Kd = 36 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
5 5HFF Kd = 0.5 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
6 5HF1 Kd = 1.8 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
7 5HFC Kd = 1.9 uM THR LYS ASN TYR LYS GLN PHE SER VAL n/a n/a
8 5HEY Kd = 2.2 uM THR LYS ASN TYR LYS GLN THR SER VAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THR LYS ASN TYR LYS GLN THR SER VAL; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 THR LYS ASN TYR LYS GLN THR SER VAL 1 1
2 THR LYS ASN TYR LYS GLN PHE SER VAL 0.736842 0.946429
3 THR ASN GLU TYR LYS VAL 0.642857 0.925926
4 GLU GLN TYR LYS PHE TYR SER VAL 0.622951 0.928571
5 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.554745 0.852459
6 GLU ASN GLN LYS GLU TYR PHE PHE 0.528455 0.857143
7 GLY SER TYR LEU VAL THR SER VAL 0.520661 0.857143
8 THR ASN GLU TYR TYR VAL 0.513274 0.803571
9 THR PHE LYS LYS THR ASN 0.508333 0.907407
10 SER GLN TYR TYR TYR ASN SER LEU 0.508197 0.877193
11 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.507353 0.928571
12 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.5 0.964286
13 LYS MET ASN THR GLN PHE THR ALA VAL 0.5 0.847458
14 TYR GLN SER LYS LEU 0.495868 0.927273
15 LYS GLN THR SER VAL 0.495327 0.796296
16 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.492958 0.896552
17 CYS THR GLU LEU LYS LEU SER ASP TYR 0.492754 0.928571
18 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.491803 0.736842
19 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.489362 0.877193
20 GLY GLY LYS LYS LYS TYR GLN LEU 0.488189 0.857143
21 CYS THR PHE LYS THR LYS THR ASN 0.488 0.890909
22 ALA ILE PHE GLN SER SER MET THR LYS 0.482014 0.816667
23 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.474074 0.859649
24 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.472222 0.761194
25 ASN LYS ASP LYS GLU TYR TYR VAL ANS 0.467105 0.619048
26 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.462121 0.85
27 ALA ARG THR GLU LEU TYR ARG SER LEU 0.460993 0.852459
28 SER LEU TYR ASN THR VAL ALA THR LEU 0.459259 0.872727
29 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.457364 0.767857
30 THR ASN GLU PHE TYR ALA 0.456693 0.821429
31 ALA VAL TYR ASN PHE ALA THR MET 0.456522 0.770492
32 SER LEU TYR ASN VAL VAL ALA THR LEU 0.455882 0.872727
33 VAL THR THR ASP ILE GLN VAL LYS VAL 0.453846 0.803571
34 SER ILE ILE ASN PHE GLU LYS LEU 0.453237 0.875
35 VAL ASP SER LYS ASN THR SER SER TRP 0.452055 0.836066
36 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.448718 0.710145
37 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.448529 0.945455
38 SER GLN ASN TYR 0.448276 0.87037
39 ALA GLU THR PHE TYR VAL ASP GLY 0.44697 0.821429
40 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.445714 0.658537
41 GLN SER TYR TPO VAL 0.445312 0.790323
42 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.44375 0.753623
43 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.442029 0.819672
44 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.440559 0.777778
45 SER SER ARG LYS GLU TYR TYR ALA 0.439394 0.758065
46 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.437909 0.836066
47 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.4375 0.761194
48 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.4375 0.807018
49 ARG GLU ASP GLN GLU THR ALA VAL 0.435484 0.759259
50 ILE THR ASP GLN VAL PRO PHE SER VAL 0.435065 0.731343
51 PHE SER GLN HIS LYS THR SER TPO ILE 0.433962 0.704225
52 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.430769 0.818182
53 SER ASP TYR GLN ARG LEU 0.430769 0.770492
54 GLU LEU ASP LYS TYR ALA SER 0.430657 0.927273
55 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.428571 0.836066
56 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.427673 0.776119
57 PHE LEU SER TYR LYS 0.427481 0.877193
58 LEU GLU LYS ALA ARG GLY SER THR TYR 0.426752 0.854839
59 ALA MET TYR LYS 0.42623 0.762712
60 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.425532 0.810345
61 GLU ILE ILE ASN PHE GLU LYS LEU 0.425532 0.821429
62 GLY GLY LYS LYS LYS TYR LYS LEU 0.425197 0.857143
63 SER LEU TYR ASN THR ILE ALA THR LEU 0.42446 0.875
64 GLY LEU TYR ALA SER LYS LEU ALA 0.424242 0.892857
65 ASP ILE ASN TYR TYR THR SER GLU PRO 0.423841 0.753623
66 CYS ASP PTR ALA ASN PHE LYS 0.423729 0.796296
67 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.423611 0.844828
68 ALA ARG THR MLY GLN THR ALA ARG TYR 0.423611 0.764706
69 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.42236 0.753623
70 GLY ASN TYR SER PHE TYR ALA LEU 0.421053 0.844828
71 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.420732 0.809524
72 ACE ASP LEU GLN THR SER ILE 0.420635 0.754386
73 LYS LEU VAL GLN LEU LEU THR THR THR 0.420635 0.818182
74 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.418919 0.839286
75 GLY ASN PHE LEU GLN SER ARG 0.41844 0.774194
76 ALA SER ASN GLU ASN TRP GLU THR MET 0.417808 0.727273
77 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.415584 0.78125
78 GLU LEU ASN ARG LYS MET ILE TYR MET 0.415094 0.772727
79 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.414966 0.824561
80 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.4125 0.776119
81 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.4125 0.75
82 SER PTR VAL ASN VAL GLN ASN 0.411765 0.806452
83 GLU ASN LEU TYR PHE GLN 0.410448 0.807018
84 ALA THR ARG ASN PHE SER GLY 0.410072 0.770492
85 LYS ALA VAL TYR ASN PHE ALA THR MET 0.409722 0.737705
86 ARG ARG GLU VAL HIS THR TYR TYR 0.409091 0.776119
87 THR ASN GLU PHE TYR PHE 0.406504 0.75
88 GLU VAL TYR GLU SER 0.404762 0.851852
89 ARG ARG ARG GLU THR GLN VAL 0.404762 0.75
90 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.403727 0.761194
91 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.403101 0.839286
92 SER GLY ILE PHE LEU GLU THR SER 0.402985 0.821429
93 FME TYR PHE ILE ASN ILE LEU THR LEU 0.402685 0.774194
94 LEU PRO PRO PRO GLU SER GLU SER LYS VAL 0.401575 0.79661
95 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.401316 0.913793
96 GLY LEU MET TRP LEU SER TYR PHE VAL 0.4 0.720588
97 ACE VAL LYS GLU SER LEU VAL 0.4 0.8
98 SER LEU TYR LEU THR VAL ALA THR LEU 0.4 0.836364
Similar Ligands (3D)
Ligand no: 1; Ligand: THR LYS ASN TYR LYS GLN THR SER VAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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