Receptor
PDB id Resolution Class Description Source Keywords
4NMR 1.55 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA 5) (ANSR[AC-K]PTSII) HOMO SAPIENS CAL PIST GOPC FIG CFTR PDZ PROTEIN TRANSPORT-INHIBITOR
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 B:401;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG ALY PRO THR SER ILE ILE C:1;
D:5;
Valid;
Valid;
none;
none;
Kd = 298 uM
1129.3 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 ALY PRO THR SER ILE ILE; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG ALY PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.806202 0.971014
3 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.769784 0.929577
4 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.666667 0.891892
5 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.654412 0.914286
6 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.630303 0.848101
7 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.611765 0.8375
8 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.601156 0.8375
9 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.58125 0.893333
10 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.55303 0.814286
11 PRO SER ILE ASP ARG SER THR LYS PRO 0.538462 0.942857
12 ASN ARG PRO ILE LEU SER LEU 0.537931 0.928571
13 GLU ARG THR ILE PRO ILE THR ARG GLU 0.537931 0.942029
14 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.535032 0.773333
15 SER PRO LYS ARG ILE ALA 0.506944 0.898551
16 SER HIS PRO ARG PRO ILE ARG VAL 0.490566 0.890411
17 PHE ASN ARG PRO VAL 0.489655 0.819444
18 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.48366 0.942029
19 ARG ARG ARG GLU ARG SER PRO THR ARG 0.483444 0.913043
20 5JP PRO LYS ARG ILE ALA 0.483221 0.9
21 ARG PRO LYS ARG ILE ALA 0.479452 0.855072
22 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.474286 0.878378
23 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.472393 0.888889
24 PHE ASN PHE PRO GLN ILE THR 0.467532 0.794521
25 SER ALA PRO ASP THR ARG PRO ALA 0.464052 0.928571
26 ALA ARG MLZ SER ALA PRO ALA THR 0.463576 0.901408
27 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.463415 0.928571
28 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.462963 0.927536
29 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.462025 0.859155
30 ARG VAL ALA SER PRO THR SER GLY VAL 0.458065 0.9
31 THR PRO ARG ARG SER MLZ SER ALA 0.456376 0.915493
32 TYR PRO LYS ARG ILE ALA 0.455696 0.810811
33 ALA ALA ARG KCR SER ALA PRO ALA 0.45283 0.885714
34 ALA PRO ASP THR ARG PRO 0.452703 0.914286
35 SER SER TYR ARG ARG PRO VAL GLY ILE 0.452381 0.866667
36 CYS THR PRO SER ARG 0.451389 0.871429
37 LYS PRO VAL LEU ARG THR ALA 0.448052 0.885714
38 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.447368 0.9
39 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.446429 0.786667
40 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.44375 0.783784
41 ALA PRO ASP THR ARG PRO ALA PRO 0.443709 0.914286
42 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.443182 0.876712
43 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.440476 0.808219
44 SER ARG ASP HIS SER ARG THR PRO MET 0.436782 0.893333
45 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.435897 0.857143
46 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.435583 0.828947
47 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.430303 0.842105
48 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.430233 0.901408
49 LEU PRO PHE ASP ARG THR THR ILE MET 0.428571 0.88
50 ALA ARG MLZ SER THR GLY GLY ALY 0.428571 0.788732
51 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.427746 0.851351
52 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.427711 0.828947
53 ALA MET ALA PRO ARG THR LEU LEU LEU 0.427673 0.876712
54 ILE GLN GLN SER ILE GLU ARG ILE 0.427586 0.73913
55 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.426035 0.746667
56 ALA ARG M3L SER THR GLY GLY ALY 0.425806 0.797297
57 ALA ARG MLY SER THR GLY GLY ALY 0.425806 0.819444
58 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.424658 0.830986
59 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.421687 0.76
60 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.421622 0.78481
61 LYS ALA ALA ARG ALY SER ALA PRO ALA 0.421053 0.724638
62 ALA ARG THR ALY GLN THR ALA 0.41958 0.753623
63 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.419355 0.857143
64 PRO PRO LYS ARG ILE ALA 0.419355 0.828571
65 ARG VAL ALA SEP PRO THR SER GLY VAL 0.419162 0.828947
66 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.414815 0.73913
67 3BY PRO LYS ARG ILE ALA 0.414013 0.847222
68 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.413408 0.844156
69 GLN ASN TYR PRO ILE VAL GLN 0.4125 0.746667
70 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.409639 0.786667
71 ARG GLU ARG SER PRO THR ARG 0.408451 0.869565
72 LEU PRO PHE ASP LYS SER THR ILE MET 0.407821 0.8
73 LEU ASN PHE PRO ILE SER PRO 0.407643 0.821918
74 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.406593 0.890411
75 ALA GLN THR ALA ARG ALY SER THR 0.405229 0.768116
76 DTY ILE ARG LEU LPD 0.402516 0.773333
77 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.402439 0.885714
78 ALA ARG SER HIS SEP TYR PRO ALA 0.402235 0.768293
79 LEU PRO PHE GLU ARG ALA THR ILE MET 0.402174 0.866667
80 ILE THR ASP GLN VAL PRO PHE SER VAL 0.401163 0.819444
81 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.40113 0.779221
82 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.40113 0.835616
83 HIS SER ILE THR TYR LEU LEU PRO VAL 0.40113 0.779221
84 ASP ARG VAL TYR ILE HIS PRO PHE 0.40107 0.807692
85 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.4 0.831169
Similar Binding Sites (Proteins are less than 50% similar to leader)
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