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
784.956 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 ALY SER ILE ILE; Similar ligands found: 104
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 0.655629 0.876712
3 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.593103 0.810811
4 SER PRO LEU ASP SER LEU TRP TRP ILE 0.583893 0.911765
5 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.564706 0.78481
6 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.548571 0.775
7 TRP PRO TRP 0.539683 0.784615
8 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.539326 0.775
9 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.535032 0.773333
10 TYR PRO LYS ARG ILE ALA 0.52349 0.743243
11 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.522013 0.753425
12 SER PRO LYS ARG ILE ALA 0.51773 0.774648
13 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.509317 0.76
14 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.503226 0.716216
15 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.503106 0.753247
16 ARG PRO LYS ARG ILE ALA 0.5 0.708333
17 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.496296 0.820895
18 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.49162 0.802632
19 ILE SER PRO ARG THR LEU ASP ALA TRP 0.488764 0.826667
20 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.487342 0.859155
21 TYR TYR SER ILE ILE PRO HIS SER ILE 0.487342 0.859155
22 TRP GLU TYR ILE PRO ASN VAL 0.484848 0.819444
23 GLY SER ASP PRO TRP LYS 0.483221 0.878788
24 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.482558 0.84058
25 PHE SER ASP PRO TRP GLY GLY 0.481013 0.865672
26 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.48 0.743243
27 ACE TRP ARG VAL PRO 0.47973 0.777778
28 ALA VAL PRO TRP 0.474453 0.815385
29 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.474359 0.746667
30 5JP PRO LYS ARG ILE ALA 0.472973 0.777778
31 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.47027 0.783784
32 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.468571 0.773333
33 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.466258 0.814286
34 LEU PRO PHE ASP LYS SER THR ILE MET 0.464706 0.830986
35 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.462963 0.794521
36 ARG PHE PRO LEU THR PHE GLY TRP 0.462857 0.8
37 DPN PRO DAR ILE NH2 0.460993 0.704225
38 PRO GLN PRO VAL ASP SER TRP VAL 0.455621 0.882353
39 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.454023 0.756757
40 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.453039 0.805195
41 MET HIS PRO ALA GLN THR SER GLN TRP 0.451977 0.849315
42 ARG TYR PRO LEU THR PHE GLY TRP 0.447514 0.779221
43 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.446328 0.810811
44 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.444444 0.736842
45 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.443787 0.835821
46 MET TRP ARG PRO TRP 0.44375 0.72
47 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.441176 0.835821
48 PHE ASN PHE PRO GLN ILE THR 0.43871 0.8
49 GLU PRO GLN ALA PRO TRP MET GLU 0.437126 0.814286
50 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.437126 0.72
51 MET TYR TRP TYR PRO TYR 0.436709 0.788732
52 SER TRP PHE PRO 0.434483 0.892308
53 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.432749 0.72
54 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.432749 0.811594
55 TYR TYR SER ILE ALA PRO HIS SER ILE 0.431138 0.859155
56 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.430939 0.72973
57 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.430851 0.779221
58 DPN PRO DAR DTH NH2 0.430556 0.708333
59 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.429448 0.776316
60 SER HIS PRO ARG PRO ILE ARG VAL 0.426829 0.797297
61 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.426136 0.885714
62 ALA PRO ALA TRP LEU PHE GLU ALA 0.426035 0.835821
63 ASN ASP TRP LEU LEU PRO SER TYR 0.425287 0.835616
64 SER ASP ILE LEU PHE PRO ALA ASP SER 0.424051 0.850746
65 ASP ARG VAL TYR ILE HIS PRO PHE 0.423077 0.74359
66 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.421053 0.774648
67 THR LEU PRO TRP ASP LEU TRP THR THR 0.420732 0.855072
68 MET LEU ILE TYR SER MET TRP GLY LYS 0.420455 0.780822
69 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.420382 0.820895
70 ASN ARG PRO ILE LEU SER LEU 0.419355 0.733333
71 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.419162 0.756757
72 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.419162 0.80303
73 ASP TRP GLU ILE VAL 0.417808 0.681818
74 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.417526 0.759494
75 THR PRO ARG ARG SER MLZ SER ALA 0.417219 0.746667
76 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.416667 0.773333
77 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.416216 0.756757
78 HIS SER ILE THR TYR LEU LEU PRO VAL 0.416185 0.859155
79 LEU PRO PHE ASP LYS THR THR ILE MET 0.415205 0.802817
80 MDL 0.414966 0.684932
81 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.413043 0.721519
82 LEU PRO PHE GLU LYS SER THR VAL MET 0.412791 0.816901
83 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.411765 0.797297
84 LEU PRO PHE ASP ARG THR THR ILE MET 0.411429 0.74359
85 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.411429 0.783784
86 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.411429 0.72
87 LYS PRO HIS SER ASP 0.410596 0.808824
88 DPN PRO DAR CYS NH2 0.409722 0.638889
89 PRO PRO LYS ARG ILE ALA 0.409091 0.732394
90 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.409091 0.802817
91 SER LEU LEU MET TRP ILE THR GLN SER 0.408537 0.736111
92 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.408163 0.746835
93 LEU SER SER PRO VAL THR LYS SER PHE 0.407407 0.850746
94 LYS ARG ARG ARG HIS PRO SER GLY 0.40625 0.72973
95 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.405882 0.739726
96 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.405714 0.835821
97 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.405405 0.75
98 3BY PRO LYS ARG ILE ALA 0.403846 0.72973
99 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.403509 0.816901
100 GLU LEU PRO LEU VAL LYS ILE 0.401316 0.757576
101 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.401099 0.786667
102 LEU PRO PHE GLU ARG ALA THR ILE MET 0.401099 0.753247
103 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.4 0.859155
104 ILE THR ASP GLN VAL PRO PHE SER VAL 0.4 0.826087
Similar Binding Sites (Proteins are less than 50% similar to leader)
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