Receptor
PDB id Resolution Class Description Source Keywords
4JOK 1.09 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE Y-I (ANSRYPTSII) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL FIG PIST PEPTIDE BINDING
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
ALA ASN SER ARG TYR PRO THR SER ILE ILE C:2;
D:5;
Valid;
Valid;
none;
none;
Ki = 85.3 uM
1050.18 n/a O=C([...
GOL A:401;
B:401;
A:402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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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: ALA ASN SER ARG TYR PRO THR SER ILE ILE; Similar ligands found: 150
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TYR PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.751773 0.957747
3 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.679105 0.888889
4 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.659574 0.916667
5 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.655405 0.891892
6 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.647059 0.888889
7 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.638889 0.917808
8 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.606452 0.894737
9 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.570588 0.896104
10 TYR PRO LYS ARG ILE ALA 0.560811 0.888889
11 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.557471 0.873418
12 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.554054 0.918919
13 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.552326 0.883117
14 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.541899 0.8625
15 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.532967 0.8625
16 SER SER TYR ARG ARG PRO VAL GLY ILE 0.531646 0.945205
17 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.529762 0.905405
18 ARG THR PHE SER PRO THR TYR GLY LEU 0.524691 0.932432
19 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.518987 0.890411
20 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.51497 0.92
21 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.514286 0.833333
22 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.514085 0.736111
23 DTY ILE ARG LEU LPD 0.506849 0.875
24 GLN ASN TYR PRO ILE VAL GLN 0.506667 0.847222
25 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.506579 0.888889
26 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.506494 0.888889
27 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.506329 0.866667
28 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.506329 0.876712
29 PRO SER ILE ASP ARG SER THR LYS PRO 0.50625 0.916667
30 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.5 0.84
31 VAL PRO LEU ARG PRO MET THR TYR 0.5 0.87013
32 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.5 0.849315
33 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.497297 0.894737
34 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.49711 0.945946
35 HIS SER ILE THR TYR LEU LEU PRO VAL 0.49697 0.866667
36 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.496894 0.944444
37 ARG ARG ARG GLU ARG SER PRO THR ARG 0.496689 0.861111
38 ARG VAL SER PRO SER THR SER TYR THR PRO 0.496504 0.819444
39 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.493976 0.917808
40 ALA PHE ARG ILE PRO LEU THR ARG 0.49375 0.890411
41 ALA ARG SER HIS SEP TYR PRO ALA 0.491124 0.8375
42 ASN ARG PRO ILE LEU SER LEU 0.489933 0.902778
43 LEU PRO PHE ASP ARG THR THR ILE MET 0.488095 0.857143
44 PHE ASN PHE PRO GLN ILE THR 0.486842 0.821918
45 ACE TYR PRO ILE GLN GLU THR 0.486842 0.819444
46 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.48503 0.902778
47 TYR TYR SER ILE ILE PRO HIS SER ILE 0.484277 0.866667
48 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.481707 0.888889
49 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.48125 0.861111
50 ASP ILE ASN TYR TYR THR SER GLU PRO 0.481013 0.890411
51 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.479769 0.918919
52 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.479042 0.842105
53 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.478261 0.835616
54 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.477012 0.931507
55 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.475904 0.824324
56 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.473988 0.85
57 SER HIS PRO ARG PRO ILE ARG VAL 0.47205 0.891892
58 GLU ARG THR ILE PRO ILE THR ARG GLU 0.469799 0.861111
59 ASP ILE ALA TYR TYR THR SER GLU PRO 0.467532 0.876712
60 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.467066 0.824324
61 ARG TYR PRO LEU THR PHE GLY TRP 0.467033 0.87013
62 ALA PRO ASP THR ARG PRO ALA PRO 0.466216 0.863014
63 GLU GLU ASN ASP PRO ASP TYR 0.464286 0.816901
64 TYR SEP PRO THR SEP PRO SER 0.462585 0.782051
65 ARG VAL ALA SER PRO THR SER GLY VAL 0.461039 0.875
66 LEU PRO PHE GLU ARG ALA THR ILE MET 0.460227 0.844156
67 ARG PRO LYS ARG ILE ALA 0.46 0.805556
68 PRO SER TYR SEP PRO THR SEP PRO SER 0.458599 0.782051
69 N7P THR SEP PRO SER TYR SET 0.458065 0.7625
70 GLN ILE MET TYR ASN TYR PRO ALA MET 0.45509 0.782051
71 GLN MET PRO THR GLU ASP GLU TYR 0.453988 0.802632
72 PHE ASN ARG PRO VAL 0.450331 0.847222
73 ARG PRO MET THR TYR LYS GLY ALA LEU 0.45 0.858974
74 THR PRO TYR ASP ILE ASN GLN MET LEU 0.449704 0.828947
75 DPN PRO DAR DTH NH2 0.448276 0.84507
76 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.447674 0.824324
77 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.447205 0.7875
78 ALA ARG MLZ SER ALA PRO ALA THR 0.44586 0.828947
79 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.445652 0.883117
80 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.445596 0.871795
81 LEU ASN PHE PRO ILE SER PRO 0.443709 0.849315
82 ALA ARG THR GLU LEU TYR ARG SER LEU 0.442308 0.780822
83 SER ALA PRO ASP THR ARG PRO ALA 0.442308 0.876712
84 SER ARG ASP HIS SER ARG THR PRO MET 0.44 0.87013
85 LYS PRO VAL LEU ARG THR ALA 0.43949 0.835616
86 ARG VAL ALA SEP PRO THR SER GLY VAL 0.439024 0.807692
87 DPN PRO DAR ILE NH2 0.438356 0.802817
88 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.4375 0.875
89 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.436782 0.90411
90 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.436782 0.824324
91 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.436364 0.794521
92 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.436242 0.788732
93 SER ASP TYR GLN ARG LEU 0.433566 0.736111
94 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.433526 0.84
95 GLU PRO VAL GLU THR THR ASP TYR 0.433121 0.833333
96 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.432927 0.890411
97 LEU PRO PHE ASP LYS SER THR ILE MET 0.431818 0.792208
98 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.428571 0.835616
99 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.428571 0.84
100 ARG PHE PRO LEU THR PHE GLY TRP 0.428571 0.844156
101 ILE SER PRO ARG THR LEU ASP ALA TRP 0.427807 0.894737
102 THR PRO ARG ARG SER MLZ SER ALA 0.426667 0.815789
103 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.425 0.876712
104 LEU PRO PHE GLU ARG ALA THR VAL MET 0.424581 0.831169
105 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.424419 0.837838
106 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.424084 0.843373
107 ALA ALA ARG KCR SER ALA PRO ALA 0.423313 0.810811
108 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.423077 0.808219
109 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.422857 0.786667
110 PHE SER HIS PRO GLN ASN THR 0.421687 0.824324
111 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.42132 0.858974
112 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.421053 0.810811
113 ILE GLN GLN SER ILE GLU ARG ILE 0.42069 0.694444
114 ILE THR ASP GLN VAL PRO PHE SER VAL 0.420118 0.847222
115 SER PRO LYS ARG ILE ALA 0.42 0.833333
116 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.419162 0.835616
117 SER GLU LEU GLU ILE LYS ARG TYR 0.41875 0.794521
118 3BY PRO LYS ARG ILE ALA 0.417722 0.776316
119 ALA ARG THR MLY GLN THR ALA ARG TYR 0.417722 0.779221
120 1IP CYS PHE SER LYS PRO ARG 0.417647 0.864865
121 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.417178 0.776316
122 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.417178 0.863014
123 LEU PHE GLY TYR PRO VAL TYR VAL 0.417178 0.783784
124 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.413174 0.849315
125 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.412429 0.878378
126 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.412121 0.805195
127 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.412088 0.90411
128 VAL MET ALA PRO ARG THR LEU PHE LEU 0.411429 0.807692
129 SER ARG TYR TRP ALA ILE ARG THR ARG 0.411429 0.802632
130 LEU PRO PRO GLU GLU ARG LEU ILE 0.411392 0.808219
131 5JP PRO LYS ARG ILE ALA 0.409091 0.810811
132 PRO PRO LYS ARG ILE ALA 0.408805 0.805556
133 LYS ARG ARG ARG HIS PRO SER GLY 0.408537 0.849315
134 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.408537 0.74026
135 MET CYS PRO ARG MET THR ALA VAL MET 0.408284 0.805195
136 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.407216 0.846154
137 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.406977 0.7625
138 ASP ILE ASN TYS TYS THR SER GLU PRO 0.406061 0.758621
139 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.405714 0.890411
140 GLU ALA ASP PRO THR GLY HIS SER TYR 0.405556 0.864865
141 LEU GLU LYS ALA ARG GLY SER THR TYR 0.404624 0.808219
142 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.403974 0.753425
143 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.403727 0.847222
144 TYR TYR SER ILE ALA PRO HIS SER ILE 0.403509 0.842105
145 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.402439 0.753425
146 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.402367 0.783784
147 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.402367 0.783784
148 ALA MET ALA PRO ARG THR LEU LEU LEU 0.401235 0.782051
149 LEU PRO SER PHE GLU THR ALA LEU 0.4 0.833333
150 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.4 0.813333
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TYR PRO THR SER ILE ILE; 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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