Receptor
PDB id Resolution Class Description Source Keywords
4JOP 1.8 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ BOUND TO HPV16 E6 ONCOPROTE TERMINAL PEPTIDE (TRRETQL) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL FIG PIST HUMAN PAPILLOMATYPE 16 HPV16 E6 ONCOPROTEIN PEPTIDE BINDING PROTEIN
Ref.: STEREOCHEMICAL PREFERENCES MODULATE AFFINITY AND SE AMONG FIVE PDZ DOMAINS THAT BIND CFTR: COMPARATIVE STRUCTURAL AND SEQUENCE ANALYSES. STRUCTURE V. 22 82 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THR ARG ARG GLU THR GLN LEU C:4;
D:4;
 Valid;
Valid;
 none;
none;
 submit data
904.017 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K76 1.75 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA (ANSRWPTTRL) HOMO SAPIENS PDZ DOMAIN CAL PIST FIG PDZ-PEPTIDE COMPLEX CFTR ASSOCILIGAND CFTR PEPTIDE BINDING PROTEIN-PROTEIN BINDING COMPL
Ref.: STEREOCHEMICAL PREFERENCES MODULATE AFFINITY AND SE AMONG FIVE PDZ DOMAINS THAT BIND CFTR: COMPARATIVE STRUCTURAL AND SEQUENCE ANALYSES. STRUCTURE V. 22 82 2014
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4NMT Kd = 22.3 uM ALA ASN SER ARG TRP PRO THR SER FAK ILE n/a n/a
2 4K78 Ki = 16.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
3 4K6Y Ki = 14.8 uM ALA ASN SER ARG TRP GLN THR SER ILE ILE n/a n/a
4 4K76 Ki = 4.5 uM ALA ASN SER ARG TRP PRO THR THR ARG LEU n/a n/a
5 4JOE Ki = 275 uM ALA ASN SER ARG ALA PRO THR SER ILE ILE n/a n/a
6 4JOJ Ki = 110 uM ALA ASN SER ARG PHE PRO THR SER ILE ILE n/a n/a
7 4JOR Ki = 490 uM ARG LEU GLN ARG ARG ARG GLU THR GLN VAL n/a n/a
8 6OV7 - ALA ASN SER ARG TRP GLN VAL THR ARG VAL n/a n/a
9 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
10 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
11 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
12 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
13 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
14 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
15 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
16 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
17 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
18 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
19 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
20 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
21 4NMS Kd = 27.9 uM ALA ASN SER ARG TRP PRO THR SER 2KK ILE n/a n/a
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4NMT Kd = 22.3 uM ALA ASN SER ARG TRP PRO THR SER FAK ILE n/a n/a
2 4K78 Ki = 16.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
3 4K6Y Ki = 14.8 uM ALA ASN SER ARG TRP GLN THR SER ILE ILE n/a n/a
4 4K76 Ki = 4.5 uM ALA ASN SER ARG TRP PRO THR THR ARG LEU n/a n/a
5 4JOE Ki = 275 uM ALA ASN SER ARG ALA PRO THR SER ILE ILE n/a n/a
6 4JOJ Ki = 110 uM ALA ASN SER ARG PHE PRO THR SER ILE ILE n/a n/a
7 4JOR Ki = 490 uM ARG LEU GLN ARG ARG ARG GLU THR GLN VAL n/a n/a
8 6OV7 - ALA ASN SER ARG TRP GLN VAL THR ARG VAL n/a n/a
9 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
10 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
11 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
12 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
13 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
14 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
15 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
16 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
17 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
18 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
19 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
20 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
21 4NMS Kd = 27.9 uM ALA ASN SER ARG TRP PRO THR SER 2KK ILE n/a n/a
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4NMT Kd = 22.3 uM ALA ASN SER ARG TRP PRO THR SER FAK ILE n/a n/a
2 4K78 Ki = 16.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
3 4K6Y Ki = 14.8 uM ALA ASN SER ARG TRP GLN THR SER ILE ILE n/a n/a
4 4K76 Ki = 4.5 uM ALA ASN SER ARG TRP PRO THR THR ARG LEU n/a n/a
5 4JOE Ki = 275 uM ALA ASN SER ARG ALA PRO THR SER ILE ILE n/a n/a
6 4JOJ Ki = 110 uM ALA ASN SER ARG PHE PRO THR SER ILE ILE n/a n/a
7 4JOR Ki = 490 uM ARG LEU GLN ARG ARG ARG GLU THR GLN VAL n/a n/a
8 6OV7 - ALA ASN SER ARG TRP GLN VAL THR ARG VAL n/a n/a
9 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
10 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
11 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
12 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
13 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
14 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
15 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
16 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
17 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
18 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
19 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
20 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
21 4NMS Kd = 27.9 uM ALA ASN SER ARG TRP PRO THR SER 2KK ILE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THR ARG ARG GLU THR GLN LEU; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 THR ARG ARG GLU THR GLN LEU 1 1
2 ACE GLU ALA GLN THR ARG LEU 0.747368 0.943396
3 GLU ALA GLN THR ARG LEU 0.739583 0.961538
4 ARG ARG ARG GLU THR GLN VAL 0.722222 0.980769
5 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.704082 1
6 ALA ARG THR GLU LEU TYR ARG SER LEU 0.6 0.881356
7 ALA ARG THR M3L GLN THR ALA ARG 0.590476 0.83871
8 ILE GLN GLN SER ILE GLU ARG ILE 0.586538 0.907407
9 ALA ARG THR MLY GLN 0.58 0.85
10 SAC ARG GLY THR GLN THR GLU 0.570093 0.890909
11 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.563107 0.822581
12 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.557692 0.822581
13 THR ILE MET MET GLN ARG GLY 0.556604 0.862069
14 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.555556 0.943396
15 ALA ARG THR ALY GLN THR ALA 0.548077 0.890909
16 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.537736 0.85
17 ALA ARG THR MLY GLN THR ALA ARG LYS 0.53271 0.833333
18 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.53271 0.859649
19 SER ASP TYR GLN ARG LEU 0.53271 0.827586
20 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.530435 0.83871
21 ALA ARG THR LYS GLN THR ALA ARG LYS 0.513514 0.924528
22 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.511111 0.8
23 SER GLU ILE GLU PHE ALA ARG LEU 0.508197 0.859649
24 ALA ARG THR LYS GLN THR ALA ARG 0.5 0.90566
25 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.495652 0.877193
26 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.495238 0.886792
27 ASN ARG LEU LEU LEU THR GLY 0.495146 0.962264
28 ALA ARG 9AT 0.494253 0.884615
29 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.491935 0.83871
30 THR LEU ILE ASP LEU THR GLU LEU ILE 0.490566 0.773585
31 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.490196 0.886792
32 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.488189 0.847458
33 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.485981 0.833333
34 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.485714 0.925926
35 SER SER ILE GLU PHE ALA ARG LEU 0.484127 0.877193
36 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.480315 0.772727
37 ACE CSO ARG ALA THR LYS MET LEU 0.479339 0.8125
38 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.476636 0.925926
39 ALA ALA LEU THR ARG ALA 0.47619 0.923077
40 SER GLU LEU GLU ILE LYS ARG TYR 0.47619 0.836066
41 GLU THR VAL ARG PHE GLN SER ASP 0.47619 0.875
42 ALA ARG THR MLY GLN THR ALA ARG TYR 0.475806 0.787879
43 ACE ALA ARG THR GLU VAL TYR NH2 0.474576 0.844828
44 HIS MET THR GLU VAL VAL ARG ARG CYS 0.469231 0.8
45 GLN ARG SER THR SEP THR 0.464912 0.816667
46 ASN ARG LEU MET LEU THR GLY 0.464286 0.894737
47 LEU LYS THR LYS LEU LEU 0.46 0.830189
48 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.45614 0.844828
49 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.454545 0.803571
50 ACE GLN GLU ARG GLU VAL PRO CYS 0.45082 0.671642
51 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.450382 0.819672
52 ALA 2MR THR MLY GLN THR ALA ALA 0.45 0.866667
53 THR PHE GLN ALA PSA LEU ARG GLU 0.449275 0.864407
54 MET ABA LEU ARG MET THR ALA VAL MET 0.447154 0.877193
55 GLU LEU LYS TPO GLU ARG TYR 0.44697 0.772727
56 ACE GLN LEU VAL THR SER LEU 0.446602 0.796296
57 ALA ARG LYS LEU ASP 0.446602 0.886792
58 ACE GLN THR ALA ARG PRK SER THR 0.445378 0.842105
59 SER SER ARG THR ARG ARG GLU GLU GLN LEU 0.444444 0.692308
60 ARG ARG GLU VAL HIS THR TYR TYR 0.444444 0.772727
61 LEU GLU LYS ALA ARG GLY SER THR TYR 0.442857 0.852459
62 PHE GLU ASP LEU ARG VAL SER SER PHE 0.442748 0.862069
63 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.442748 0.862069
64 ALA MET ALA PRO ARG THR LEU LEU LEU 0.44186 0.714286
65 ALA ARG THR M3L GLN THR ALA ARG LYS 0.441441 0.806452
66 ARG GLU ARG SER PRO THR ARG 0.441441 0.69697
67 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.441379 0.772727
68 LYS THR LYS LEU LEU 0.44 0.830189
69 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.438017 0.892857
70 HIS MET THR GLU VAL VAL ARG HIS CYS 0.437956 0.787879
71 GLN THR ALA ARG M3L SER 0.436975 0.809524
72 MET CYS LEU ARG MET THR ALA VAL MET 0.436508 0.910714
73 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.433824 0.822581
74 2NC 0.432203 0.875
75 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.432 0.862069
76 SER GLY ILE PHE LEU GLU THR SER 0.431034 0.754386
77 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.430894 0.666667
78 ACE GLN THR ALA ARG KCR SER THR 0.430894 0.857143
79 ALA GLU LYS ASP GLU LEU 0.43 0.773585
80 ALA GLN THR ALA ARG ALY SER THR 0.429752 0.875
81 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.428571 0.784615
82 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.428571 0.813559
83 ACE GLN THR ALA ARG BTK SER THR 0.428571 0.875
84 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.428571 0.681818
85 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.428571 0.903846
86 MET CYS LEU ARG NLE THR ALA VAL MET 0.426357 0.894737
87 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.426357 0.833333
88 GLU ALA THR GLN LEU MET ASN 0.426087 0.75
89 ALA GLU THR PHE 0.425743 0.690909
90 SER SER ARG THR ARG ARG GLU TPO GLN LEU 0.423077 0.694915
91 LYS GLN THR SER VAL 0.42268 0.792453
92 VAL LEU CIR ASP ASP LEU LEU GLU ALA 0.422018 0.814815
93 GLU ARG GLY MET THR 0.419643 0.824561
94 PRO LEU GLU PSA ARG LEU 0.41791 0.836066
95 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.416667 0.757576
96 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.415493 0.71875
97 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.415493 0.761194
98 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.415385 0.809524
99 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.415254 0.851852
100 LYS LEU VAL GLN LEU LEU THR THR THR 0.414414 0.849057
101 VAL ALA ARG SER 0.414141 0.849057
102 ASN SER THR LEU GLN 0.413462 0.777778
103 GLN ARG ALA THR LYS MET NH2 0.413223 0.859649
104 GLN THR ALA ARG M3L SER THR GLY 0.412698 0.809524
105 LYS PRO VAL LEU ARG THR ALA 0.412214 0.769231
106 ASP LEU THR ARG PRO 0.411765 0.784615
107 LEU PRO PHE GLU ARG ALA THR ILE MET 0.411765 0.708333
108 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.411348 0.734375
109 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.41129 0.803571
110 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.41129 0.741379
111 ARG ASP ARG ALA ALA LYS LEU 0.411215 0.849057
112 VAL MET ALA PRO ARG THR LEU PHE LEU 0.410959 0.694444
113 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.410448 0.685714
114 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.410072 0.746032
115 ARG GLU ALA ALA 0.41 0.826923
116 GLY GLY ARG LYS LYS TYR LYS LEU 0.409836 0.8
117 GLY GLY LYS LYS LYS TYR ARG LEU 0.409836 0.8
118 GLY GLY LYS LYS ARG TYR LYS LEU 0.409836 0.8
119 ALA ARG LYS ILE ASP ASN LEU ASP 0.408 0.875
120 LEU PRO PHE GLU ARG ALA THR VAL MET 0.407895 0.71831
121 ALA ILE ARG SER 0.407767 0.814815
122 ARG GLY TYR VAL TYR GLN GLY LEU 0.407692 0.770492
123 ASP GLU THR ASN LEU 0.407407 0.759259
124 THR PHE LYS LYS THR ASN 0.40708 0.77193
125 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.405797 0.8
126 ARG GLU ASP GLN GLU THR ALA VAL 0.405405 0.788462
127 ALA SER ASN GLU ASN MET GLU THR MET 0.405405 0.728814
128 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.405172 0.830189
129 PTR LEU ARG VAL ALA 0.404959 0.707692
130 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.404255 0.807692
131 ALA PHE ARG ILE PRO LEU THR ARG 0.404255 0.75
132 ACE ILE GLU SER THR GLU ILE 0.403846 0.777778
133 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.403361 0.851852
134 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.402985 0.707692
135 ACE ASP LEU GLN THR SER ILE 0.401786 0.781818
136 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.401515 0.683333
137 ACE ALA ARG THR LYS GLN 0.4 0.886792
138 SER LEU ARG PHE LEU TYR GLU GLY 0.4 0.806452
139 SER SER ARG LYS GLU TYR TYR ALA 0.4 0.754098
Similar Ligands (3D)
Ligand no: 1; Ligand: THR ARG ARG GLU THR GLN LEU; 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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