Receptor
PDB id Resolution Class Description Source Keywords
4K6Y 1.48 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA (ANSRWQTSII) HOMO SAPIENS PDZ DOMAIN CAL PIST FIG PDZ-PEPTIDE COMPLEX CFTR ASSOCILIGAND PEPTIDE BINDING PROTEIN-PROTEIN BINDING COMPLEX
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...
ALA ASN SER ARG TRP GLN THR SER ILE ILE C:3;
D:1;
Valid;
Valid;
none;
none;
Ki = 14.8 uM
991.138 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: ALA ASN SER ARG TRP GLN THR SER ILE ILE; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP GLN THR SER ILE ILE 1 1
2 SER ARG TYR TRP ALA ILE ARG THR ARG 0.692857 0.925373
3 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.692308 0.969231
4 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.666667 0.939394
5 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.654412 0.938462
6 SER LEU LEU MET TRP ILE THR GLN VAL 0.628571 0.823529
7 SER LEU LEU MET TRP ILE THR GLN SER 0.625899 0.823529
8 SER LEU LEU MET TRP ILE THR GLN LEU 0.623188 0.823529
9 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.621212 0.923077
10 SER LEU LEU MET TRP ILE THR GLN CYS 0.612676 0.823529
11 SER LEU LEU MET TRP ILE THR GLN ALA 0.609929 0.823529
12 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.606299 0.878788
13 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.558442 0.850746
14 ASP TRP GLU ILE VAL 0.553846 0.71875
15 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.549669 0.876923
16 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.540881 0.837838
17 ARG ARG ARG ARG SER TRP TYR 0.540146 0.850746
18 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.528662 0.852941
19 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.526316 0.818182
20 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.52518 0.820895
21 ALA SER ASN GLU ASN TRP GLU THR MET 0.524476 0.808824
22 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.521212 0.847222
23 ILE GLN GLN SER ILE GLU ARG ILE 0.519084 0.78125
24 ARG LEU TRP SER 0.519084 0.890625
25 ASP ASN TRP GLN ASN GLY THR SER 0.517241 0.815385
26 SER SER VAL ILE GLY VAL TRP TYR LEU 0.513158 0.80597
27 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.511364 0.807692
28 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.511236 0.807692
29 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.51049 0.808824
30 01W ARG TRP THR DAB MET LEU GLY 0.509202 0.694118
31 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.503226 0.716216
32 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.50303 0.805556
33 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.496552 0.777778
34 MET ASN TRP ASN ILE 0.492188 0.75
35 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.490566 0.810811
36 SER SER ILE GLU PHE ALA ARG LEU 0.489796 0.84375
37 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.487013 0.772727
38 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.486842 0.821918
39 SER SER VAL VAL GLY VAL TRP TYR LEU 0.486667 0.791045
40 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.483333 0.77027
41 GLU ALA ASP LYS TRP GLN SER 0.482759 0.8
42 GLU GLN ASP LYS TRP ALA SER 0.482759 0.8
43 SER GLU ILE GLU PHE ALA ARG LEU 0.479452 0.828125
44 SER GLU LEU GLU ILE LYS ARG TYR 0.47619 0.808824
45 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.475 0.863636
46 MET LEU ILE TYR SER MET TRP GLY LYS 0.467066 0.743243
47 ACE ASN TRP GLU THR PHE 0.466216 0.757576
48 ACE TRP ARG VAL PRO 0.465753 0.716216
49 THR LYS ASN TYR LYS GLN THR SER VAL 0.465278 0.695652
50 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.465116 0.783784
51 THR SER THR THR SER VAL ALA SER SER TRP 0.464286 0.78125
52 VAL ASP SER LYS ASN THR SER SER TRP 0.463087 0.833333
53 GLN GLU GLU TRP SEP THR VAL MET 0.461039 0.72
54 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.458065 0.80597
55 MET HIS PRO ALA GLN THR SER GLN TRP 0.456647 0.74026
56 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.45614 0.911765
57 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.45614 0.911765
58 GLN ARG SER THR SEP THR 0.455882 0.714286
59 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.455696 0.75
60 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.45283 0.784615
61 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.45283 0.820895
62 GLU LEU ASP NRG TRP ALA SER 0.45283 0.810811
63 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.451807 0.797101
64 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.451219 0.819444
65 GLU THR VAL ARG PHE GLN SER ASP 0.45098 0.828125
66 ALA ARG THR GLU LEU TYR ARG SER LEU 0.449664 0.820895
67 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.448718 0.80597
68 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.448052 0.830769
69 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.447514 0.813333
70 ALA ILE PHE GLN SER SER MET THR LYS 0.446667 0.710145
71 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.44586 0.787879
72 GLU ALA GLN THR ARG LEU 0.445255 0.765625
73 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.445087 0.783784
74 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.442424 0.753623
75 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.442029 0.769231
76 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.440994 0.80597
77 THR ARG ARG GLU THR GLN LEU 0.440298 0.769231
78 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.44 0.823529
79 GLU LEU GLU LYS TRP ALA SER 0.438356 0.772727
80 ARG ARG ARG GLU THR GLN VAL 0.434109 0.75
81 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.433121 0.780822
82 PHE SER GLN HIS LYS THR SER TPO ILE 0.431138 0.780822
83 TRP GLU GLU LEU 0.430769 0.703125
84 ALA ARG THR MLY GLN THR ALA ARG TYR 0.430464 0.72
85 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.42953 0.80303
86 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.428571 0.708333
87 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.428571 0.706667
88 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.428571 0.776119
89 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.427711 0.75
90 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.426966 0.716216
91 GLU ASN ASP LYS TRP ALA SER 0.426667 0.815385
92 SER PRO LEU ASP SER LEU TRP TRP ILE 0.425926 0.743243
93 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.425532 0.710145
94 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.424837 0.794118
95 SER ASP TYR GLN ARG LEU 0.42446 0.772727
96 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.424242 0.850746
97 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.421687 0.76
98 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.42069 0.724638
99 LYS TRP LYS 0.420635 0.661538
100 ALA GLN THR ALA ARG ALY SER THR 0.417808 0.731343
101 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.417582 0.792208
102 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.416667 0.791045
103 SER ARG LYS ILE ASP ASN LEU ASP 0.416107 0.776119
104 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.414966 0.666667
105 ALA THR VAL ARG THR TYR SER CYS 0.414966 0.791045
106 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.414286 0.738462
107 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.413793 0.805556
108 ILE SER PRO ARG THR LEU ASP ALA TRP 0.413043 0.863014
109 ARG GLN ALA SEP LEU SER ILE SER VAL 0.412903 0.71831
110 LEU GLU LYS ALA ARG GLY SER THR TYR 0.412121 0.797101
111 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.412088 0.767123
112 ALA ARG THR LYS GLN THR ALA ARG 0.411348 0.738462
113 ALA ARG THR LYS GLN THR ALA ARG LYS 0.411348 0.738462
114 THR ILE MET MET GLN ARG GLY 0.411348 0.724638
115 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.410714 0.739726
116 ARG PHE PRO LEU THR PHE GLY TRP 0.410112 0.810811
117 ACE GLN THR ALA ARG KCR SER THR 0.407895 0.731343
118 GLU LEU ASP LYS TRP ALA SER 0.407895 0.815385
119 ACE GLU TRP TRP TRP 0.407692 0.636364
120 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.407643 0.772727
121 ALA ARG THR MLY GLN 0.407407 0.671233
122 GLN THR ALA ARG M3L SER THR GLY 0.406667 0.666667
123 ASP TRP ASN 0.40625 0.6875
124 GLU ASP ASN ASP TRP ASN 0.40625 0.6875
125 ACE TRP HIS THR ALA NH2 NH2 0.405594 0.69697
126 ALA ARG THR M3L GLN THR ALA ARG 0.405594 0.666667
127 ALA THR ARG ASN PHE SER GLY 0.405405 0.8
128 TYR GLU TRP 0.404412 0.651515
129 ARG TYR PRO LEU THR PHE GLY TRP 0.404372 0.789474
130 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.404255 0.813333
131 ALA ARG THR ALY GLN THR ALA 0.402878 0.716418
132 ASP GLU ASP LYS TRP ASP ASP PHE 0.402778 0.707692
133 GLU LEU ASP ORN TRP ALA SER 0.402597 0.828125
134 GLU LEU LYS ARG LYS MET ILE TYR MET 0.402516 0.708333
135 GLY LEU MET TRP LEU SER TYR PHE VAL 0.402439 0.736111
136 PCA GLN TRP 0.40146 0.651515
137 VAL THR THR ASP ILE GLN VAL LYS VAL 0.401408 0.676923
138 GLU GLN TYR LYS PHE TYR SER VAL 0.401361 0.695652
139 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.4 0.701493
140 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.4 0.671233
141 ALA ARG THR MLY GLN THR ALA 0.4 0.671233
Similar Binding Sites (Proteins are less than 50% similar to leader)
Feedback