Receptor
PDB id Resolution Class Description Source Keywords
4JOE 1.14 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE A-I (ANSRAPTSII) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL FIG PIST PEPTIDE BINDING
Ref.: STEREOCHEMICAL PREFERENCES MODULATE AFFINITY AND SE AMONG FIVE PDZ DOMAINS THAT BIND CFTR: COMPARATIVE STRUCTURAL AND SEQUENCE ANALYSES. STRUCTURE V. 22 82 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG ALA PRO THR SER ILE ILE C:1;
D:1;
Valid;
Valid;
none;
none;
Ki = 275 uM
1030.17 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 ALA PRO THR SER ILE ILE; Similar ligands found: 92
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG ALA PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.806202 0.971014
3 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.793893 0.956522
4 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.712 0.941176
5 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.659574 0.916667
6 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.6125 0.846154
7 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.593939 0.835443
8 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.590164 0.838235
9 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.583333 0.835443
10 GLU ARG THR ILE PRO ILE THR ARG GLU 0.57037 0.941176
11 ALA ARG MLZ SER ALA PRO ALA THR 0.544118 0.873239
12 ALA ALA ARG KCR SER ALA PRO ALA 0.538462 0.884058
13 SER PRO LYS ARG ILE ALA 0.537313 0.897059
14 ALA MET ALA PRO ARG THR LEU LEU LEU 0.531915 0.849315
15 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.527027 0.926471
16 ASN ARG PRO ILE LEU SER LEU 0.52518 0.955882
17 5JP PRO LYS ARG ILE ALA 0.521739 0.871429
18 ARG PRO LYS ARG ILE ALA 0.518519 0.852941
19 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.5125 0.866667
20 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.51049 0.941176
21 PRO SER ILE ASP ARG SER THR LYS PRO 0.506579 0.942029
22 SER ALA PRO ASP THR ARG PRO ALA 0.5 0.927536
23 LYS PRO VAL LEU ARG THR ALA 0.492958 0.884058
24 CYS THR PRO SER ARG 0.488722 0.897059
25 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.482269 0.926471
26 SER HIS PRO ARG PRO ILE ARG VAL 0.477124 0.888889
27 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.474359 0.746667
28 ARG VAL ALA SER PRO THR SER GLY VAL 0.472603 0.926471
29 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.469799 0.884058
30 TYR PRO LYS ARG ILE ALA 0.469799 0.808219
31 ARG ARG ARG GLU ARG SER PRO THR ARG 0.468966 0.911765
32 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.468354 0.783784
33 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.467949 0.887324
34 PHE ASN PHE PRO GLN ILE THR 0.462585 0.816901
35 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.462025 0.805556
36 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.461538 0.876712
37 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.458065 0.851351
38 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.457516 0.826667
39 SER ARG ASP HIS SER ARG THR PRO MET 0.457317 0.866667
40 ALA PRO ASP THR ARG PRO 0.457143 0.913043
41 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.456954 0.857143
42 PHE ASN ARG PRO VAL 0.453901 0.842857
43 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.451613 0.761194
44 PRO PRO LYS ARG ILE ALA 0.451389 0.826087
45 THR PRO ARG ARG SER MLZ SER ALA 0.450704 0.887324
46 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.448529 0.855072
47 LEU PRO PHE ASP ARG THR THR ILE MET 0.448485 0.853333
48 ALA PRO ASP THR ARG PRO ALA PRO 0.447552 0.913043
49 3BY PRO LYS ARG ILE ALA 0.445205 0.819444
50 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.442308 0.84
51 ILE GLN GLN SER ILE GLU ARG ILE 0.441176 0.735294
52 ARG VAL ALA SEP PRO THR SER GLY VAL 0.43949 0.851351
53 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.433121 0.780822
54 VAL MET ALA PRO ARG THR LEU PHE LEU 0.432927 0.826667
55 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.432927 0.9
56 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.43125 0.9
57 ILE THR ASP GLN VAL PRO PHE SER VAL 0.428571 0.842857
58 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.427746 0.851351
59 LEU PRO PHE GLU ARG ALA THR ILE MET 0.427746 0.84
60 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.427711 0.776316
61 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.426667 0.897059
62 GLN ASN TYR PRO ILE VAL GLN 0.423841 0.767123
63 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.423529 0.901408
64 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.422819 0.780822
65 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.421769 0.855072
66 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.42 0.855072
67 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.419162 0.833333
68 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.417266 0.873239
69 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.415584 0.808219
70 ALA VAL PRO ILE ALA GLN 0.414815 0.75
71 ALA VAL PRO ILE 0.413223 0.691176
72 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.412791 0.875
73 ARG GLU ARG SER PRO THR ARG 0.410448 0.867647
74 ARG ARG ALA SEP ALA PRO LEU PRO 0.410256 0.789474
75 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.410256 0.756757
76 ALA SER ASN GLU ASN ILE GLU THR MET 0.410072 0.638889
77 TYR TYR SER ILE ILE PRO HIS SER ILE 0.409938 0.776316
78 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.409938 0.776316
79 LEU ASN PHE PRO ILE SER PRO 0.409396 0.819444
80 LEU PRO PHE ASP LYS SER THR ILE MET 0.409357 0.773333
81 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.406977 0.842105
82 LEU PRO PRO GLU GLU ARG LEU ILE 0.406667 0.828571
83 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.404762 0.849315
84 ILE SER PRO ARG THR LEU ASP ALA TRP 0.404372 0.866667
85 DPN PRO DAR DTH NH2 0.404255 0.826087
86 DPN PRO DAR ILE NH2 0.404255 0.797101
87 SER SER TYR ARG ARG PRO VAL GLY ILE 0.403614 0.864865
88 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.402516 0.808219
89 HIS SER ILE THR TYR LEU LEU PRO VAL 0.402367 0.776316
90 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.40113 0.853333
91 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.4 0.759494
92 ALA ARG LYS ILE ASP ASN LEU ASP 0.4 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
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