Receptor
PDB id Resolution Class Description Source Keywords
4JOR 1.34 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO HPV18 E6 ON C-TERMINAL PEPTIDE (RLQRRRETQV) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL PIST FIG HUMAN PAPILLOMATYPE 18 HPV18 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
GOL A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ARG LEU GLN ARG ARG ARG GLU THR GLN VAL D:6;
C:1;
Valid;
Valid;
none;
none;
Ki = 490 uM
1344.57 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 (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 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 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
9 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
10 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
11 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
12 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
13 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
14 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
15 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
16 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
17 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
18 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
19 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
20 4NMS Kd = 27.9 uM ALA ASN SER ARG TRP PRO THR SER 2KK ILE n/a n/a
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
9 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
10 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
11 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
12 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
13 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
14 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
15 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
16 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
17 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
18 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
19 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
20 4NMS Kd = 27.9 uM ALA ASN SER ARG TRP PRO THR SER 2KK ILE n/a n/a
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
9 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
10 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
11 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
12 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
13 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
14 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
15 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
16 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
17 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
18 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
19 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
20 4NMS Kd = 27.9 uM ALA ASN SER ARG TRP PRO THR SER 2KK ILE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ARG LEU GLN ARG ARG ARG GLU THR GLN VAL; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 1 1
2 ARG ARG ARG GLU THR GLN VAL 0.813953 0.942308
3 THR ARG ARG GLU THR GLN LEU 0.690722 1
4 GLU ALA GLN THR ARG LEU 0.673267 0.961538
5 LYS LEU VAL GLN LEU LEU THR THR THR 0.6 0.830189
6 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.586538 0.851852
7 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.577982 0.943396
8 ALA ARG THR GLU LEU TYR ARG SER LEU 0.571429 0.881356
9 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.567797 0.809524
10 ALA ARG THR MLY GLN 0.563107 0.85
11 ALA ARG THR ALY GLN THR ALA 0.551402 0.890909
12 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.550459 0.924528
13 ALA ARG THR M3L GLN THR ALA ARG 0.54955 0.83871
14 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.546296 0.85
15 ALA ARG THR MLY GLN THR ALA 0.546296 0.85
16 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.543307 0.825397
17 ARG GLU ASP GLN GLU THR ALA VAL 0.538462 0.788462
18 ALA ARG THR M3L GLN THR ALA 0.53211 0.822581
19 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.53211 0.822581
20 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.53211 0.822581
21 ALA ARG THR LYS GLN THR ALA ARG LYS 0.531532 0.924528
22 ALA ARG THR LYS GLN THR ALA ARG 0.531532 0.924528
23 ALA ARG THR M3L GLN THR ALA ARG LYS 0.527273 0.822581
24 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.527273 0.859649
25 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.525862 0.894737
26 ALA ARG THR MLY GLN THR ALA ARG LYS 0.521739 0.85
27 GLU LEU LYS TPO GLU ARG TYR 0.52 0.772727
28 MET ABA LEU ARG MET THR ALA VAL MET 0.516949 0.877193
29 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.516949 0.83871
30 SER GLU LEU GLU ILE LYS ARG TYR 0.516129 0.836066
31 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.511811 0.847458
32 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.511628 0.8
33 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.509434 0.886792
34 ARG GLN ALA SEP LEU SER ILE SER VAL 0.507937 0.819672
35 ILE GLN GLN SER ILE GLU ARG ILE 0.504425 0.907407
36 MET CYS LEU ARG MET THR ALA VAL MET 0.504132 0.910714
37 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.5 0.886792
38 GLU ALA THR GLN LEU MET ASN 0.5 0.75
39 ALA PRO ALA LEU ARG VAL VAL LYS 0.5 0.849057
40 ALA ARG LYS LEU ASP 0.5 0.886792
41 ALA ARG THR MLY GLN THR ALA ARG TYR 0.496 0.787879
42 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.495413 0.833333
43 ALA ALA LEU THR ARG ALA 0.495327 0.923077
44 ASN ARG LEU MET LEU THR GLY 0.491228 0.894737
45 ARG ARG ALA THR LYS MET NH2 0.491071 0.859649
46 ASN ARG LEU LEU LEU THR GLY 0.490196 0.943396
47 LYS GLN THR SER VAL 0.489583 0.792453
48 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.488372 0.79661
49 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.488372 0.813559
50 MET CYS LEU ARG NLE THR ALA VAL MET 0.488 0.894737
51 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.486726 0.851852
52 SER LEU LYS LEU MET THR THR VAL 0.485981 0.741379
53 LYS THR LYS LEU LEU 0.484848 0.792453
54 GLU THR VAL ARG PHE GLN SER ASP 0.484615 0.892857
55 ARG GLU ALA ALA 0.484536 0.826923
56 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.484127 0.822581
57 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.483333 0.803571
58 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.483333 0.803571
59 GLN ARG SER THR SEP THR 0.482456 0.816667
60 SER ASP TYR GLN ARG LEU 0.482456 0.827586
61 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.479339 0.741935
62 ACE ALA ARG THR GLU VAL TYR NH2 0.478992 0.844828
63 GLN ARG ALA THR LYS MET NH2 0.478261 0.859649
64 LEU LYS THR LYS LEU LEU 0.475248 0.792453
65 PTR LEU ARG VAL ALA 0.474576 0.707692
66 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.473118 0.769231
67 ARG VAL 0.471264 0.788462
68 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.46875 0.683333
69 THR LYS ASN TYR LYS GLN THR SER VAL 0.467742 0.737705
70 ALA 2MR THR MLY GLN THR ALA ALA 0.467213 0.866667
71 LYS PRO VAL LEU ARG THR ALA 0.464567 0.769231
72 SAC ARG GLY THR GLN THR GLU 0.462185 0.890909
73 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.461538 0.807692
74 SER GLU ILE GLU PHE ALA ARG LEU 0.460938 0.859649
75 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.458904 0.772727
76 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.458333 0.789474
77 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.457364 0.822581
78 ASP GLU THR ASN LEU 0.457143 0.759259
79 LEU GLU LYS ALA ARG GLY SER THR TYR 0.457143 0.852459
80 ARG ARG LEU ILE PHE NH2 0.456897 0.767857
81 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.452555 0.864407
82 ARG GLY TYR LEU TYR GLN GLY LEU 0.451613 0.770492
83 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.451128 0.819672
84 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.45 0.792453
85 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.449612 0.737705
86 ARG ARG ARG GLU ARG SER PRO THR ARG 0.449612 0.742424
87 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.449541 0.859649
88 GLU LEU ARG ARG LYS MET MET TYR MET 0.448 0.777778
89 GLU LEU LYS ARG LYS MET ILE TYR MET 0.447761 0.75
90 ASN SER THR LEU GLN 0.447619 0.777778
91 ARG ASP ARG ALA ALA LYS LEU 0.447619 0.849057
92 ALA GLN THR ALA ARG ALY SER THR 0.447154 0.875
93 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.445378 0.777778
94 ASP LEU THR ARG PRO 0.445378 0.784615
95 ARG GLY TYR VAL TYR GLN GLY LEU 0.445312 0.770492
96 ARG GLU 0.444444 0.769231
97 ARG ARG ALA ALA 0.443299 0.826923
98 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.442029 0.769231
99 SER LEU LEU MET TRP ILE THR GLN VAL 0.442029 0.637681
100 VAL THR THR ASP ILE GLN VAL LYS VAL 0.440678 0.814815
101 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.44 0.689189
102 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.439716 0.772727
103 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.439716 0.71875
104 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.439716 0.761194
105 SER SER ILE GLU PHE ALA ARG LEU 0.439394 0.877193
106 LEU ALA SER LEU GLU SER GLN SER 0.439252 0.811321
107 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.4375 0.741935
108 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.437037 0.8
109 SER SER ARG LYS GLU TYR TYR ALA 0.435897 0.754098
110 ACE GLN THR ALA ARG KCR SER THR 0.434109 0.875
111 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.433333 0.844828
112 GLN THR ALA ARG M3L SER THR GLY 0.433071 0.809524
113 LYS ARG LYS ARG LYS ARG LYS ARG LYS ARG 0.43299 0.792453
114 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.432624 0.734375
115 ACE VAL LYS GLU SER LEU VAL 0.432432 0.777778
116 THR ASN GLU TYR LYS VAL 0.431034 0.666667
117 GLU ARG THR ILE PRO ILE THR ARG GLU 0.430769 0.772727
118 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.430556 0.765625
119 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.429825 0.785714
120 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.429752 0.777778
121 CYS LEU GLY GLY LEU LEU THR MET VAL 0.429752 0.741379
122 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.429577 0.774194
123 GLU LEU ASN ARG LYS MET ILE TYR MET 0.429577 0.769231
124 THR ILE MET MET GLN ARG GLY 0.428571 0.862069
125 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.428571 0.772727
126 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.427536 0.830508
127 ARG LEU GLY GLU SER 0.427083 0.792453
128 ACE CSO ARG ALA THR LYS MET LEU 0.426357 0.8125
129 GLU ARG GLY MET THR 0.426087 0.824561
130 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.425676 0.728571
131 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.42446 0.822581
132 CYS THR GLU LEU LYS LEU SER ASP TYR 0.424242 0.721311
133 PRO ALA ALA LYS ARG VAL LYS LEU ASP 0.423077 0.792453
134 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.422764 0.777778
135 LYS ARG ARG LYS SEP VAL 0.422018 0.770492
136 SER ARG LYS ILE ASP ASN LEU ASP 0.421875 0.894737
137 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.419643 0.925926
138 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.418803 0.830189
139 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.417808 0.822581
140 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.417323 0.706897
141 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.416107 0.671429
142 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.416058 0.716418
143 GLU GLN TYR LYS PHE TYR SER VAL 0.416 0.709677
144 LEU PRO PHE GLU ARG ALA THR VAL MET 0.415584 0.71831
145 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.413534 0.666667
146 LYS ARG LYS 0.412371 0.773585
147 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.412281 0.925926
148 LEU PRO PRO GLU GLU ARG LEU ILE 0.412214 0.686567
149 ALA THR VAL ARG THR TYR SER CYS 0.409449 0.816667
150 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.409091 0.813559
151 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.408759 0.693548
152 ASN ARG LEU ILE LEU THR GLY 0.408696 0.814815
153 ARG GLY THR 0.408163 0.849057
154 ARG ARG ARG ARG ARG ARG ARG ARG 0.408163 0.769231
155 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.408163 0.772727
156 ALA MET ALA PRO ARG THR LEU LEU LEU 0.407407 0.714286
157 LYS MET ASN THR GLN PHE THR ALA VAL 0.407407 0.737705
158 ASP THR GLU MET GLU GLU VAL ASP 0.40708 0.736842
159 ALA LYS ARG HIS ARG MLY VAL LEU ARG ASP 0.406015 0.695652
160 PHE LEU GLU LYS 0.405405 0.660714
161 ARG GLU ARG SER PRO THR ARG 0.405172 0.69697
162 ARG LEU TRP SER 0.404959 0.71875
163 ALA ARG LYS ILE ASP ASN LEU ASP 0.404762 0.875
164 SER LEU LYS ILE ASP ASN GLU ASP 0.404762 0.77193
165 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.404255 0.786885
166 PHE ARG TYR LEU GLY 0.403226 0.770492
167 ALA GLU THR PHE 0.401869 0.672727
168 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.4 0.707692
169 ARG ARG GLY LEU NH2 0.4 0.830189
170 GLY ASN PHE LEU GLN SER ARG 0.4 0.862069
Similar Binding Sites (Proteins are less than 50% similar to leader)
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