Receptor
PDB id Resolution Class Description Source Keywords
4NMP 1.3 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA 3) (ANSRWP[AC-K]SII) HOMO SAPIENS CAL GOPC PIST FIG PDZ DOMAIN PDZ-PEPTIDE COMPLEX CFTRASSOCIATED LIGAND PROTEIN TRANSPORT-INHIBITOR COMPLEX
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 ALY SER ILE ILE D:1;
C:5;
Valid;
Valid;
none;
none;
Kd = 122 uM
1214.41 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 1443 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 1205 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 1039 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 ALY SER ILE ILE; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 1 1
2 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.859873 0.986667
3 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.772455 0.911392
4 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.75 0.9
5 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.737143 0.9
6 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.6875 0.906667
7 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.668712 0.893333
8 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.646707 0.88
9 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.64497 0.934211
10 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.636364 0.84
11 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.608696 0.88
12 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.567568 0.906667
13 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.554913 0.883117
14 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.548718 0.884615
15 ILE SER PRO ARG THR LEU ASP ALA TRP 0.544974 0.934211
16 SER PRO LEU ASP SER LEU TRP TRP ILE 0.534884 0.855263
17 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.531073 0.84
18 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.525424 0.828947
19 ARG PHE PRO LEU THR PHE GLY TRP 0.515957 0.883117
20 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.510638 0.906667
21 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.505495 0.945946
22 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.505 0.868421
23 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.50289 0.906667
24 ARG TYR PRO LEU THR PHE GLY TRP 0.497436 0.860759
25 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.495 0.910256
26 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.49 0.884615
27 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.489247 0.826667
28 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.488764 0.88
29 TYR PRO LYS ARG ILE ALA 0.488372 0.805195
30 ARG PRO LYS ARG ILE ALA 0.487805 0.797297
31 PRO GLN PRO VAL ASP SER TRP VAL 0.478022 0.84
32 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.476471 0.828947
33 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.47619 0.828947
34 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.475728 0.8625
35 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.472527 0.826667
36 SER HIS PRO ARG PRO ILE ARG VAL 0.47191 0.906667
37 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.467337 0.866667
38 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.466667 0.807692
39 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.466258 0.8
40 ASN ARG PRO ILE LEU SER LEU 0.461538 0.866667
41 PRO SER ARG TRP 0.460123 0.797297
42 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.459459 0.853333
43 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.45933 0.85
44 ASN ASP TRP LEU LEU PRO SER TYR 0.457895 0.822785
45 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.457286 0.802469
46 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.45641 0.842105
47 MET TRP ARG PRO TRP 0.455556 0.782051
48 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.455026 0.828947
49 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.455026 0.797468
50 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.455 0.868421
51 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.452128 0.763158
52 PHE ASN PHE PRO GLN ILE THR 0.450867 0.789474
53 MET HIS PRO ALA GLN THR SER GLN TRP 0.449495 0.858974
54 ALA ARG MLZ SER ALA PRO ALA THR 0.448276 0.844156
55 GLY SER ASP PRO TRP LYS 0.448276 0.824324
56 PHE SER ASP PRO TRP GLY GLY 0.447514 0.813333
57 ALA VAL PRO TRP 0.446541 0.733333
58 LYS ARG ARG ARG HIS PRO SER GLY 0.446328 0.864865
59 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.446154 0.894737
60 1IP CYS PHE SER LYS PRO ARG 0.445652 0.88
61 PHE ASN ARG PRO VAL 0.443787 0.813333
62 SER ARG ASP HIS SER ARG THR PRO MET 0.442708 0.884615
63 TRP GLU TYR ILE PRO ASN VAL 0.442105 0.78481
64 LEU PRO PHE ASP ARG THR THR ILE MET 0.439791 0.848101
65 LEU ASN PHE PRO ILE SER PRO 0.43787 0.84
66 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.43787 0.773333
67 PRO SER ILE ASP ARG SER THR LYS PRO 0.437838 0.88
68 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.437158 0.826667
69 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.436782 0.789474
70 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.435233 0.893333
71 ALA ARG SER HIS SEP TYR PRO ALA 0.435233 0.807229
72 ALA PHE ARG ILE PRO LEU THR ARG 0.434783 0.855263
73 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.432584 0.826667
74 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.432584 0.858974
75 THR PRO ARG ARG SER MLZ SER ALA 0.431138 0.831169
76 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.42487 0.797297
77 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.42439 0.769231
78 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.423529 0.706667
79 ARG ARG ARG ARG SER TRP TYR 0.423313 0.77027
80 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.422886 0.848101
81 3BY PRO LYS ARG ILE ALA 0.422857 0.815789
82 PRO PRO LYS ARG ILE ALA 0.422857 0.797297
83 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.422111 0.807692
84 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.42132 0.841463
85 LEU PRO PHE ASP LYS SER THR ILE MET 0.420513 0.78481
86 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.420455 0.84
87 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.419689 0.763158
88 GLU ARG THR ILE PRO ILE THR ARG GLU 0.418605 0.826667
89 THR LEU PRO TRP ASP LEU TRP THR THR 0.418478 0.805195
90 SER PRO LYS ARG ILE ALA 0.416667 0.824324
91 SER ARG TYR TRP ALA ILE ARG THR ARG 0.416667 0.794872
92 LYS ARG ARG ARG HIS PRO SER 0.41573 0.824324
93 ARG LEU TRP SER 0.415663 0.76
94 DPN PRO DAR ILE NH2 0.415663 0.77027
95 VAL ASP SER LYS ASN THR SER SER TRP 0.414365 0.736842
96 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.414365 0.763158
97 SER TRP PHE PRO 0.413174 0.786667
98 ALA ALA ARG KCR SER ALA PRO ALA 0.412088 0.826667
99 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.412088 0.782051
100 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.411765 0.76
101 ASN GLN DPR TRP GLN 0.411429 0.743243
102 TYR TYR SER ILE ILE PRO HIS SER ILE 0.410811 0.833333
103 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.410811 0.833333
104 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.41 0.88
105 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.41 0.868421
106 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.409091 0.75
107 MET ASN TRP ASN ILE 0.408805 0.662162
108 ACE PRO TRP ALA THR CYS ASP SER NH2 0.406417 0.855263
109 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.40625 0.8
110 GLU TYR GLY PRO LYS TRP ASN LYS 0.40625 0.74359
111 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.406091 0.813333
112 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.405405 0.753247
113 TRP PRO TRP 0.405063 0.693333
114 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.405 0.88
115 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.405 0.88
116 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.404255 0.76
117 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.40404 0.794872
118 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.403141 0.763158
119 LEU PRO PHE GLU ARG ALA THR ILE MET 0.402985 0.835443
120 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.402913 0.813333
121 ALA SER ASN GLU ASN TRP GLU THR MET 0.402235 0.717949
122 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.40107 0.84
123 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.4 0.906667
124 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.4 0.866667
125 ALA MET ALA PRO ARG THR LEU LEU LEU 0.4 0.797468
126 SER ASP ILE LEU PHE PRO ALA ASP SER 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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