Receptor
PDB id Resolution Class Description Source Keywords
4NMO 1.4 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA 1)(ANSRWPTS[AC-K]I) HOMO SAPIENS PDZ DOMAIN CAL FIG PIST GOPC PDZ-PEPTIDE COMPLEX CFTRASSOCIATED LIGAND PROTEIN TRANSPORT PROTEIN TRANSPORT-INHCOMPLEX
Ref.: CHEMICALLY MODIFIED PEPTIDE SCAFFOLDS TARGET THE CFTR-ASSOCIATED LIGAND PDZ DOMAIN. PLOS ONE V. 9 03650 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:401;
B:401;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG TRP PRO THR SER ALY ILE C:4;
D:1;
Valid;
Valid;
none;
none;
Kd = 39.5 uM
930.098 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 PRO THR SER ALY ILE; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP PRO THR SER ALY ILE 1 1
2 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.748428 0.898734
3 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.72561 0.8875
4 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.712575 0.8875
5 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.655629 0.876712
6 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.598684 0.932432
7 ARG PHE PRO LEU THR PHE GLY TRP 0.585799 0.894737
8 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.58125 0.893333
9 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.57764 0.87013
10 ARG TYR PRO LEU THR PHE GLY TRP 0.565714 0.871795
11 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.558659 0.896104
12 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.552486 0.896104
13 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.545455 0.88
14 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.540881 0.837838
15 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.54023 0.932432
16 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.539474 0.864865
17 MET HIS PRO ALA GLN THR SER GLN TRP 0.537143 0.846154
18 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.534759 0.873418
19 SER PRO LEU ASP SER LEU TRP TRP ILE 0.530864 0.828947
20 ILE SER PRO ARG THR LEU ASP ALA TRP 0.530387 0.946667
21 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.53012 0.851351
22 ACE TRP ARG VAL PRO 0.529801 0.851351
23 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.515789 0.860759
24 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.5125 0.866667
25 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.509091 0.891892
26 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.502732 0.897436
27 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.5 0.906667
28 GLY SER ASP PRO TRP LYS 0.49359 0.797297
29 SER HIS PRO ARG PRO ILE ARG VAL 0.490909 0.893333
30 MET TRP ARG PRO TRP 0.490798 0.792208
31 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.490323 0.824324
32 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.48913 0.853333
33 ARG VAL ALA SER PRO THR SER GLY VAL 0.487342 0.826667
34 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.478022 0.868421
35 ARG ARG ARG GLU ARG SER PRO THR ARG 0.474684 0.837838
36 PRO GLN PRO VAL ASP SER TRP VAL 0.474286 0.826667
37 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.473684 0.84
38 PHE SER ASP PRO TRP GLY GLY 0.473054 0.786667
39 ARG LEU TRP SER 0.469388 0.77027
40 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.463918 0.855263
41 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.463277 0.84
42 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.458333 0.894737
43 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.457831 0.813333
44 ARG VAL ALA SEP PRO THR SER GLY VAL 0.455621 0.765432
45 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.455556 0.848101
46 LYS ARG ARG ARG HIS PRO SER GLY 0.453988 0.826667
47 SER ARG TYR TRP ALA ILE ARG THR ARG 0.451429 0.828947
48 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.451087 0.789474
49 ASN ARG PRO ILE LEU SER LEU 0.45 0.828947
50 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.449198 0.802632
51 SER PRO LYS ARG ILE ALA 0.448718 0.849315
52 TYR PRO LYS ARG ILE ALA 0.448485 0.84
53 MET TYR TRP TYR PRO TYR 0.448485 0.721519
54 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.445946 0.77027
55 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.44382 0.786667
56 ARG PRO LYS ARG ILE ALA 0.442308 0.808219
57 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.440217 0.828947
58 SER TRP PHE PRO 0.437909 0.783784
59 LEU SER SER PRO VAL THR LYS SER PHE 0.437126 0.797297
60 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.436782 0.753247
61 ASN ASP TRP LEU LEU PRO SER TYR 0.436464 0.810127
62 ALA VAL PRO TRP 0.436242 0.716216
63 LYS ARG ARG ARG HIS PRO SER 0.435583 0.810811
64 ARG ARG ARG ARG SER TRP TYR 0.433962 0.763158
65 ASP ARG VAL TYR ILE HIS PRO PHE 0.433862 0.835443
66 THR LEU PRO TRP ASP LEU TRP THR THR 0.432749 0.802632
67 LYS PRO VAL LEU ARG THR ALA 0.432099 0.837838
68 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.431579 0.831169
69 SER ARG ASP HIS SER ARG THR PRO MET 0.430939 0.871795
70 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.430168 0.736842
71 SER SER TYR ARG ARG PRO VAL GLY ILE 0.429379 0.87013
72 5JP PRO LYS ARG ILE ALA 0.428571 0.851351
73 TRP GLU TYR ILE PRO ASN VAL 0.427778 0.772152
74 CYS THR PRO SER ARG 0.424837 0.824324
75 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.424581 0.878378
76 VAL ASP SER LYS ASN THR SER SER TRP 0.424242 0.723684
77 GLU LEU PRO LEU VAL LYS ILE 0.424051 0.666667
78 GLU ARG THR ILE PRO ILE THR ARG GLU 0.423313 0.864865
79 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.422857 0.853333
80 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.42268 0.753086
81 ARG SEP PRO VAL PHE SER 0.421965 0.7625
82 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.420732 0.75
83 TRP PRO TRP 0.42069 0.689189
84 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.420118 0.813333
85 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.41989 0.807692
86 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.417989 0.835443
87 ARG PRO MET THR PHE LYS GLY ALA LEU 0.417112 0.846154
88 LEU PRO PHE ASP ARG THR THR ILE MET 0.415301 0.858974
89 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.41358 0.736842
90 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.413174 0.864865
91 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.412698 0.868421
92 ARG PRO MET THR TYR LYS GLY ALA LEU 0.412698 0.8375
93 THR PRO ARG ARG SER MLZ SER ALA 0.4125 0.866667
94 SER ALA PRO ASP THR ARG PRO ALA 0.412121 0.878378
95 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.412088 0.815789
96 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.409326 0.75
97 VAL PRO LEU ARG PRO MET THR TYR 0.407821 0.848101
98 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.407643 0.763158
99 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.407407 0.891892
100 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.407407 0.891892
101 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.407186 0.723684
102 DPN PRO DAR DTH NH2 0.406452 0.808219
103 DPN PRO DAR ILE NH2 0.406452 0.780822
104 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.406417 0.782051
105 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.406417 0.855263
106 PHE ASN ARG PRO VAL 0.40625 0.776316
107 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.405714 0.743902
108 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.404372 0.736842
109 HIS SER ILE THR TYR LEU LEU PRO VAL 0.404372 0.831169
110 LYS THR PHE PRO PRO THR GLU PRO LYS 0.403409 0.77027
111 LEU PRO PHE ASP LYS SER THR ILE MET 0.403226 0.782051
112 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.402062 0.8375
113 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.402062 0.730769
114 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.402062 0.835443
115 ALA PRO ASP THR ARG PRO ALA PRO 0.401235 0.864865
116 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.40113 0.7875
117 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.40107 0.88
118 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.4 0.794872
Similar Binding Sites (Proteins are less than 50% similar to leader)
Feedback