Receptor
PDB id Resolution Class Description Source Keywords
4NMT 1.4 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA 1) (ANSRWPTS[TFA-ACYL-K]I) HOMO SAPIENS CAL PIST GOPC FIG CFTR PDZ PDZ-PEPTIDE PROTEIN TRANSPINHIBITOR 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 THR SER FAK ILE D:1;
C:4;
 Valid;
Valid;
 none;
none;
 Kd = 22.3 uM
1256.33 n/a FC(F)...
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 FAK ILE; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP PRO THR SER FAK ILE 1 1
2 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.897436 0.924051
3 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.859756 0.962025
4 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.833333 0.9375
5 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.772455 0.911392
6 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.674699 0.923077
7 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.672727 0.883117
8 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.630952 0.831169
9 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.630952 0.848101
10 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.613497 0.846154
11 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.585227 0.822785
12 ILE SER PRO ARG THR LEU ASP ALA TRP 0.557895 0.923077
13 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.557471 0.873418
14 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.556818 0.820513
15 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.553299 0.875
16 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.53125 0.909091
17 ARG PHE PRO LEU THR PHE GLY TRP 0.529101 0.873418
18 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.523316 0.871795
19 SER PRO LEU ASP SER LEU TRP TRP ILE 0.514124 0.822785
20 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.510309 0.807692
21 ARG TYR PRO LEU THR PHE GLY TRP 0.510204 0.851852
22 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.508197 0.833333
23 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.502488 0.875
24 MET HIS PRO ALA GLN THR SER GLN TRP 0.5 0.82716
25 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.497382 0.884615
26 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.494253 0.807692
27 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.488764 0.896104
28 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.487923 0.853659
29 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.48538 0.820513
30 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.484536 0.871795
31 ACE TRP ARG VAL PRO 0.47929 0.78481
32 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.478049 0.853659
33 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.47619 0.820513
34 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.47343 0.835443
35 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.473118 0.807692
36 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.471429 0.841463
37 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.465347 0.833333
38 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.463855 0.769231
39 SER ARG ASP HIS SER ARG THR PRO MET 0.463542 0.851852
40 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.461957 0.846154
41 ALA PHE ARG ILE PRO LEU THR ARG 0.456522 0.846154
42 ALA ARG MLZ SER ALA PRO ALA THR 0.454545 0.790123
43 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.454023 0.820513
44 SER HIS PRO ARG PRO ILE ARG VAL 0.453552 0.871795
45 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.451429 0.782051
46 VAL ASP SER LYS ASN THR SER SER TRP 0.444444 0.730769
47 PHE ASN ARG PRO VAL 0.44186 0.782051
48 ASN ASP TRP LEU LEU PRO SER TYR 0.441026 0.814815
49 ALA SER ASN GLU ASN TRP GLU THR MET 0.440678 0.691358
50 PRO SER ARG TRP 0.440476 0.766234
51 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.438144 0.790123
52 LEU PRO PHE ASP ARG THR THR ILE MET 0.438144 0.817073
53 MET TRP ARG PRO TRP 0.437838 0.731707
54 SER ARG TYR TRP ALA ILE ARG THR ARG 0.4375 0.7875
55 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.435233 0.734177
56 ASN ARG PRO ILE LEU SER LEU 0.434286 0.833333
57 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.432836 0.810127
58 PHE SER HIS PRO GLN ASN THR 0.432432 0.831169
59 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.432039 0.835443
60 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.430939 0.794872
61 PHE SER ASP PRO TRP GLY GLY 0.430108 0.782051
62 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.43 0.858974
63 SER ALA PRO ASP THR ARG PRO ALA 0.426966 0.833333
64 ALA ARG SER HIS SEP TYR PRO ALA 0.426396 0.821429
65 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.426396 0.794872
66 TRP GLU TYR ILE PRO ASN VAL 0.425641 0.777778
67 GLU ARG THR ILE PRO ILE THR ARG GLU 0.425287 0.818182
68 PHE ASN PHE PRO GLN ILE THR 0.424581 0.782051
69 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.424242 0.851852
70 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.424084 0.794872
71 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.423469 0.766234
72 PRO SER ILE ASP ARG SER THR LYS PRO 0.421053 0.87013
73 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.420792 0.777778
74 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.420513 0.857143
75 ACE PRO TRP ALA THR CYS ASP SER NH2 0.420213 0.8
76 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.419689 0.794872
77 ALA ALA ARG KCR SER ALA PRO ALA 0.418478 0.772152
78 ALA VAL PRO TRP 0.418182 0.705128
79 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.417112 0.807692
80 GLY SER ASP PRO TRP LYS 0.416667 0.792208
81 LYS PRO VAL LEU ARG THR ALA 0.416667 0.794872
82 ILE THR ASP GLN VAL PRO PHE SER VAL 0.415789 0.782051
83 ARG THR PHE SER PRO THR TYR GLY LEU 0.415385 0.839506
84 LYS ARG ARG ARG HIS PRO SER GLY 0.413043 0.831169
85 TYR PRO LYS ARG ILE ALA 0.413043 0.797468
86 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.41206 0.858974
87 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.41206 0.777778
88 SER TRP PHE PRO 0.411765 0.75641
89 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.411765 0.794872
90 LEU ASN PHE PRO ILE SER PRO 0.411429 0.807692
91 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.410891 0.822785
92 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.410526 0.730769
93 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.409836 0.844156
94 ARG PRO LYS ARG ILE ALA 0.409091 0.766234
95 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.407767 0.756098
96 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.407609 0.85
97 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.406699 0.77381
98 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.405 0.805195
99 ASP ASN TRP GLN ASN GLY THR SER 0.404372 0.714286
100 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.40404 0.734177
101 ARG VAL ALA SER PRO THR SER GLY VAL 0.403315 0.807692
102 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.403226 0.775
103 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.403141 0.730769
104 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.402844 0.7625
105 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.402062 0.75641
106 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.401961 0.846154
107 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.401961 0.822785
108 ARG ARG ARG GLU ARG SER PRO THR ARG 0.401099 0.818182
109 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.40099 0.743902
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TRP PRO THR SER FAK 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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