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
1202.36 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: ALA ASN SER ARG TRP PRO THR SER ALY ILE; Similar ligands found: 116
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 0.897436 0.924051
3 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.869565 0.9125
4 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.859873 0.986667
5 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.853659 0.9125
6 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.708861 0.92
7 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.691358 0.947368
8 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.679012 0.906667
9 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.656627 0.893333
10 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.636364 0.853333
11 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.628931 0.893333
12 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.570588 0.896104
13 ILE SER PRO ARG THR LEU ASP ALA TRP 0.569892 0.947368
14 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.564767 0.897436
15 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.560694 0.842105
16 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.550802 0.933333
17 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.534392 0.894737
18 ARG PHE PRO LEU THR PHE GLY TRP 0.532258 0.896104
19 SER PRO LEU ASP SER LEU TRP TRP ILE 0.526012 0.844156
20 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.519553 0.855263
21 ARG TYR PRO LEU THR PHE GLY TRP 0.512953 0.873418
22 ACE TRP ARG VAL PRO 0.509202 0.828947
23 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.505208 0.828947
24 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.50505 0.897436
25 MET HIS PRO ALA GLN THR SER GLN TRP 0.502618 0.871795
26 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.5 0.92
27 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.497076 0.828947
28 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.497006 0.842105
29 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.490196 0.875
30 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.487562 0.898734
31 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.483516 0.828947
32 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.479167 0.894737
33 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.47644 0.907895
34 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.47343 0.8625
35 VAL ASP SER LYS ASN THR SER SER TRP 0.471264 0.75
36 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.470588 0.842105
37 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.466258 0.789474
38 SER ARG ASP HIS SER ARG THR PRO MET 0.465608 0.897436
39 ALA ARG MLZ SER ALA PRO ALA THR 0.465116 0.857143
40 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.464706 0.842105
41 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.464088 0.868421
42 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.461988 0.802632
43 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.46 0.855263
44 ALA PHE ARG ILE PRO LEU THR ARG 0.458564 0.868421
45 SER HIS PRO ARG PRO ILE ARG VAL 0.455556 0.894737
46 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.454106 0.857143
47 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.453488 0.853333
48 PRO SER ARG TRP 0.451219 0.786667
49 ALA SER ASN GLU ASN TRP GLU THR MET 0.450867 0.730769
50 ASN ASP TRP LEU LEU PRO SER TYR 0.450262 0.835443
51 MET TRP ARG PRO TRP 0.447514 0.772152
52 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.447368 0.810127
53 ASN ARG PRO ILE LEU SER LEU 0.444444 0.855263
54 PHE ASN ARG PRO VAL 0.443787 0.802632
55 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.442708 0.815789
56 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.441989 0.853333
57 LEU PRO PHE ASP ARG THR THR ILE MET 0.439791 0.860759
58 SER ARG TYR TRP ALA ILE ARG THR ARG 0.439153 0.807692
59 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.438776 0.881579
60 PRO SER ILE ASP ARG SER THR LYS PRO 0.437838 0.893333
61 ACE PRO TRP ALA THR CYS ASP SER NH2 0.437158 0.868421
62 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.436842 0.753247
63 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.435484 0.855263
64 GLU ARG THR ILE PRO ILE THR ARG GLU 0.435294 0.84
65 ALA ARG SER HIS SEP TYR PRO ALA 0.435233 0.819277
66 LYS PRO VAL LEU ARG THR ALA 0.434286 0.815789
67 GLY SER ASP PRO TRP LYS 0.434286 0.813333
68 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.433498 0.857143
69 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.433155 0.815789
70 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.432584 0.815789
71 PHE SER ASP PRO TRP GLY GLY 0.431694 0.802632
72 LYS ARG ARG ARG HIS PRO SER GLY 0.430168 0.853333
73 TYR PRO LYS ARG ILE ALA 0.430168 0.818182
74 ALA VAL PRO TRP 0.428571 0.723684
75 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.427136 0.831169
76 TRP GLU TYR ILE PRO ASN VAL 0.427083 0.797468
77 ARG PRO LYS ARG ILE ALA 0.426901 0.786667
78 PHE SER HIS PRO GLN ASN THR 0.42623 0.853333
79 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.425641 0.873418
80 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.422886 0.797468
81 1IP CYS PHE SER LYS PRO ARG 0.42246 0.868421
82 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.421875 0.88
83 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.421053 0.815789
84 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.420513 0.826667
85 ARG VAL ALA SER PRO THR SER GLY VAL 0.420455 0.828947
86 SER ALA PRO ASP THR ARG PRO ALA 0.420455 0.88
87 ALA ALA ARG KCR SER ALA PRO ALA 0.41989 0.815789
88 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.419355 0.75
89 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.419192 0.893333
90 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.418994 0.866667
91 PHE ASN PHE PRO GLN ILE THR 0.418079 0.802632
92 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.417526 0.786667
93 ARG THR PHE SER PRO THR TYR GLY LEU 0.416667 0.860759
94 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.416667 0.871795
95 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.415 0.820513
96 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.414634 0.814815
97 THR PRO ARG ARG SER MLZ SER ALA 0.414201 0.844156
98 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.413265 0.881579
99 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.412935 0.815789
100 LEU ASN PHE PRO ILE SER PRO 0.412791 0.828947
101 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.411765 0.75
102 ALA TRP VAL ILE PRO ALA 0.410714 0.736842
103 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.410628 0.782051
104 ARG ARG ARG GLU ARG SER PRO THR ARG 0.410112 0.84
105 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.41 0.893333
106 ILE THR ASP GLN VAL PRO PHE SER VAL 0.409574 0.802632
107 LYS ARG ARG ARG HIS PRO SER 0.407821 0.813333
108 ALA MET ALA PRO ARG THR LEU LEU LEU 0.407821 0.810127
109 ARG LEU TRP SER 0.407186 0.75
110 LEU PRO PHE ASP LYS SER THR ILE MET 0.406091 0.797468
111 ASP ASN TRP GLN ASN GLY THR SER 0.405556 0.733333
112 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.405128 0.753247
113 MET ASN TRP ASN ILE 0.405063 0.653333
114 SER TRP PHE PRO 0.404762 0.776316
115 LEU SER SER PRO VAL THR LYS SER PHE 0.4 0.776316
116 GLU ASN ASP LYS TRP ALA SER 0.4 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TRP PRO THR SER ALY 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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