Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:502;
A:501;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
THR LYS ASN TYR LYS GLN PHE SER VAL B:2;
Valid;
Atoms found LESS than expected: % Diff = 0.203;
Kd = 0.5 uM
956.068 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 PHE SER VAL; Similar ligands found: 138
No: Ligand ECFP6 Tc MDL keys Tc
1 THR LYS ASN TYR LYS GLN PHE SER VAL 1 1
2 GLU GLN TYR LYS PHE TYR SER VAL 0.761468 0.946429
3 THR LYS ASN TYR LYS GLN THR SER VAL 0.736842 0.946429
4 THR ASN GLU TYR LYS VAL 0.633027 0.909091
5 GLU ASN GLN LYS GLU TYR PHE PHE 0.610619 0.875
6 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.581395 0.928571
7 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.548872 0.947368
8 SER GLN TYR TYR TYR ASN SER LEU 0.547826 0.928571
9 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.54386 0.785714
10 TYR GLN SER LYS LEU 0.535088 0.910714
11 PHE LEU SER TYR LYS 0.533898 0.928571
12 SER ILE ILE ASN PHE GLU LYS LEU 0.53125 0.859649
13 THR ASN GLU PHE TYR ALA 0.529915 0.872727
14 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.526718 0.822581
15 GLY GLY LYS LYS LYS TYR GLN LEU 0.525 0.810345
16 GLY ASN TYR SER PHE TYR ALA LEU 0.525 0.894737
17 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.519685 0.910714
18 GLY ASN PHE LEU GLN SER ARG 0.515625 0.761905
19 CYS ASP PTR ALA ASN PHE LYS 0.514019 0.781818
20 THR ASN GLU TYR TYR VAL 0.513761 0.854545
21 LYS MET ASN THR GLN PHE THR ALA VAL 0.511111 0.803279
22 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.510067 0.768116
23 THR PHE LYS LYS THR ASN 0.508621 0.857143
24 SER SER ARG LYS GLU TYR TYR ALA 0.508197 0.774194
25 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.5 0.859649
26 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.5 0.913793
27 GLU ILE ILE ASN PHE GLU LYS LEU 0.5 0.775862
28 GLU ASN LEU TYR PHE GLN 0.5 0.857143
29 ALA ILE PHE GLN SER SER MET THR LYS 0.492537 0.774194
30 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.489209 0.931035
31 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.489051 0.824561
32 CYS THR PHE LYS THR LYS THR ASN 0.487603 0.842105
33 ASN LYS ASP LYS GLU TYR TYR VAL ANS 0.486301 0.630952
34 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.484615 0.842105
35 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.484375 0.842105
36 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.484127 0.806452
37 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.483051 0.754386
38 THR ASN GLU PHE TYR PHE 0.477876 0.8
39 VAL GLN GLN GLU SER SER PHE VAL MET 0.47619 0.766667
40 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.475862 0.695652
41 SER GLN ASN TYR 0.472727 0.854545
42 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.471429 0.809524
43 GLN VAL ASN PHE LEU GLY LYS 0.469697 0.775862
44 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.466667 0.870968
45 ALA VAL TYR ASN PHE ALA THR MET 0.466165 0.816667
46 GLY LEU MET TRP LEU SER TYR PHE VAL 0.465278 0.761194
47 ACE PHE ALA TYR M3L SER NH2 0.463415 0.8
48 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.463235 0.894737
49 PHE LEU ALA TYR LYS 0.459677 0.857143
50 LYS ALA VAL TYR ASN PHE ALA THR MET 0.459259 0.783333
51 GLY GLY LYS LYS LYS TYR LYS LEU 0.458333 0.810345
52 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.458015 0.894737
53 GLN SER TYR TPO VAL 0.455285 0.777778
54 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.454545 0.776119
55 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.452555 0.912281
56 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.452555 0.844828
57 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.452381 0.634921
58 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.451852 0.844828
59 GLU LEU ASP LYS TYR ALA SER 0.450382 0.910714
60 CYS THR GLU LEU LYS LEU SER ASP TYR 0.449275 0.912281
61 GLY SER TYR LEU VAL THR SER VAL 0.447154 0.842105
62 ASP PHE GLU ASP TYR GLU PHE ASP 0.446281 0.789474
63 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.446043 0.857143
64 TYR GLN PHE 0.445455 0.745455
65 ALA GLU THR PHE TYR VAL ASP GLY 0.445312 0.872727
66 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.444444 0.818182
67 GLY LEU TYR ALA SER LYS LEU ALA 0.444444 0.877193
68 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.443609 0.875
69 ILE THR ASP GLN VAL PRO PHE SER VAL 0.442953 0.720588
70 SER HIS PHE ASN GLU TYR GLU 0.442857 0.806452
71 ILE MET ASP GLN VAL PRO PHE SER VAL 0.440789 0.666667
72 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA MYR 0.439189 0.758065
73 ALA GLN PHE SER ALA SER ALA SER ARG 0.4375 0.754098
74 ALA MET TYR LYS 0.435897 0.75
75 THR LYS CYS VAL PHE MET 0.434109 0.783333
76 ASP PHE SER ILE 0.433628 0.736842
77 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.431507 0.714286
78 SER ASP TYR GLN ARG LEU 0.428571 0.758065
79 TYR PHE SER SEP ASN 0.428571 0.746032
80 VAL VAL SER HIS PHE ASN ASP 0.428571 0.758065
81 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.428571 0.910714
82 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.427586 0.809524
83 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.426667 0.822581
84 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.426667 0.822581
85 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.426573 0.786885
86 GLY ASP GLU VAL LYS VAL PHE ARG 0.425532 0.68254
87 GLY GLY LYS LYS LYS TYR ARG LEU 0.424242 0.734375
88 GLY GLY LYS LYS ARG TYR LYS LEU 0.424242 0.734375
89 GLY GLY ARG LYS LYS TYR LYS LEU 0.424242 0.734375
90 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.422535 0.875
91 LEU PRO PRO PRO GLU SER GLU SER LYS VAL 0.421488 0.754098
92 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.421429 0.787879
93 ACE VAL LYS GLU SER LEU VAL 0.420168 0.785714
94 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.418919 0.779412
95 LYS TYR LYS 0.418182 0.767857
96 ALA THR ARG ASN PHE SER GLY 0.41791 0.758065
97 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.417722 0.710145
98 SER ILE ILE GLY PHE GLU LYS LEU 0.417266 0.810345
99 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.416667 0.810345
100 GLU THR PHE TYR VAL ASP GLY 0.416667 0.910714
101 LEU PRO PHE GLU LYS SER THR VAL MET 0.416667 0.680556
102 ARG TYR GLY PHE VAL ALA ASN PHE 0.416667 0.822581
103 CYS VAL ASN GLY SER CYS PHE THR VAL 0.416058 0.824561
104 ARG ABA GLN ILE PHE ALA ASN ILE 0.416058 0.754386
105 GLU THR LEU GLU ASP SER VAL PHE 0.415929 0.781818
106 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA 0.414286 0.730159
107 PHE SER GLN HIS LYS THR SER TPO ILE 0.414013 0.694444
108 HIS LEU TYR PHE SER SEP ASN 0.413793 0.71831
109 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.413333 0.825397
110 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.413223 0.730159
111 GLU LEU ASN ARG LYS MET ILE TYR MET 0.412903 0.735294
112 GLU THR VAL ARG PHE GLN SER ASP 0.412587 0.770492
113 PHE ARG TYR LEU GLY 0.412214 0.761905
114 ILE ASN PHE ASP PHE ASN THR ILE 0.41129 0.789474
115 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.409938 0.825397
116 ACE GLY ASN CYS PHE SER LYS PRO ARG 0.409722 0.666667
117 FME TYR PHE ILE ASN ILE LEU THR LEU 0.409722 0.819672
118 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.409396 0.681159
119 SER PTR VAL ASN VAL GLN ASN 0.409091 0.793651
120 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.408451 0.824561
121 ALA ARG THR GLU LEU TYR ARG SER LEU 0.408451 0.809524
122 ACE ILE TYR GLU SER LEU 0.408 0.824561
123 LYS VAL LEU PHE LEU ASP GLY 0.407692 0.754386
124 ASP PHE GLU GLU ILE 0.40678 0.666667
125 SER LEU PHE ASN THR VAL ALA THR LEU 0.404412 0.803571
126 SER LEU TYR ASN THR VAL ALA THR LEU 0.404412 0.857143
127 SER LEU ARG PHE LEU TYR GLU GLY 0.404255 0.825397
128 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.403409 0.630952
129 GLU VAL TYR GLU SER 0.401639 0.836364
130 SER LEU TYR ASN VAL VAL ALA THR LEU 0.40146 0.857143
131 VAL ASN ASP ILE PHE GLU ALA ILE 0.40146 0.736842
132 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.401361 0.774194
133 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.401361 0.701493
134 LEU PRO PHE ASP LYS SER THR ILE MET 0.401235 0.671233
135 LYS ALA VAL PHE ASN PHE ALA THR MET 0.4 0.733333
136 ASP GLU ASP LYS TRP ASP ASP PHE 0.4 0.721311
137 LYS GLN THR SER VAL 0.4 0.781818
138 SER GLY ILE PHE LEU GLU THR SER 0.4 0.807018
Similar Ligands (3D)
Ligand no: 1; Ligand: THR LYS ASN TYR LYS GLN PHE 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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