Receptor
PDB id Resolution Class Description Source Keywords
4NMS 1.7 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL)PDZ DOMAIN BOUND TO PEPTIDE ICAL 1) (ANSRWPTS[4-FLUOROBENZOIC-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;
A:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG TRP PRO THR SER 2KK ILE D:1;
C:5;
Valid;
Valid;
none;
none;
Kd = 27.9 uM
1282.42 n/a Fc1cc...
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 THR SER 2KK ILE; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 1 1
2 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.91875 0.974684
3 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.857143 0.962025
4 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.72561 0.8875
5 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.642857 0.871795
6 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.611765 0.8375
7 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.593939 0.835443
8 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.56 0.833333
9 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.553672 0.8625
10 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.552941 0.873418
11 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.548571 0.775
12 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.530612 0.8875
13 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.521053 0.897436
14 ILE SER PRO ARG THR LEU ASP ALA TRP 0.51269 0.911392
15 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.511364 0.807692
16 SER PRO LEU ASP SER LEU TRP TRP ILE 0.511236 0.822785
17 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.502591 0.860759
18 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.497436 0.820513
19 MET HIS PRO ALA GLN THR SER GLN TRP 0.494845 0.817073
20 ARG PHE PRO LEU THR PHE GLY TRP 0.489691 0.886076
21 PRO GLN PRO VAL ASP SER TRP VAL 0.484043 0.797468
22 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.482558 0.810127
23 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.476923 0.897436
24 ARG TYR PRO LEU THR PHE GLY TRP 0.475 0.864198
25 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.470588 0.797468
26 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.466019 0.8875
27 ACE TRP ARG VAL PRO 0.465116 0.775
28 VAL ASP SER LYS ASN THR SER SER TRP 0.462857 0.721519
29 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.461929 0.860759
30 SER HIS PRO ARG PRO ILE ARG VAL 0.459016 0.860759
31 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.458128 0.843373
32 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.454545 0.807692
33 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.452381 0.848101
34 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.451613 0.835443
35 TRP GLU TYR ILE PRO ASN VAL 0.447917 0.790123
36 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.446009 0.865854
37 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.445 0.851852
38 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.443925 0.853659
39 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.443299 0.810127
40 SER ARG ASP HIS SER ARG THR PRO MET 0.443299 0.841463
41 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.440476 0.782051
42 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.439024 0.822785
43 ALA SER ASN GLU ASN TRP GLU THR MET 0.438202 0.682927
44 GLU ARG THR ILE PRO ILE THR ARG GLU 0.4375 0.833333
45 GLY SER ASP PRO TRP LYS 0.435028 0.769231
46 PHE ASN ARG PRO VAL 0.430233 0.772152
47 ASN ARG PRO ILE LEU SER LEU 0.429379 0.822785
48 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.429348 0.78481
49 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.427835 0.734177
50 MET TRP ARG PRO TRP 0.427027 0.743902
51 ARG ARG ARG GLU ARG SER PRO THR ARG 0.426966 0.807692
52 LYS ARG ARG ARG HIS PRO SER GLY 0.425414 0.820513
53 PHE SER HIS PRO GLN ASN THR 0.424731 0.820513
54 PHE ASN PHE PRO GLN ILE THR 0.422222 0.794872
55 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.422111 0.864198
56 LEU PRO PHE ASP ARG THR THR ILE MET 0.42132 0.807229
57 PHE SER ASP PRO TRP GLY GLY 0.420213 0.782051
58 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.42 0.848101
59 SER PRO LYS ARG ILE ALA 0.41954 0.794872
60 ASN ASP TRP LEU LEU PRO SER TYR 0.419192 0.82716
61 ALA ARG SER HIS SEP TYR PRO ALA 0.419192 0.790698
62 SER ARG TYR TRP ALA ILE ARG THR ARG 0.417526 0.8
63 ASP ARG VAL TYR ILE HIS PRO PHE 0.417476 0.851852
64 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.415842 0.822785
65 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.41573 0.772152
66 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.415459 0.848101
67 PRO SER ILE ASP ARG SER THR LYS PRO 0.413613 0.858974
68 TYR PRO LYS ARG ILE ALA 0.413043 0.7875
69 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.412698 0.820513
70 ILE THR ASP GLN VAL PRO PHE SER VAL 0.411458 0.772152
71 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.411168 0.782051
72 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.411168 0.78481
73 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.410811 0.78481
74 LEU PRO PHE ASP LYS SER THR ILE MET 0.41 0.73494
75 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.409326 0.78481
76 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.409091 0.75641
77 LYS ARG ARG ARG HIS PRO SER 0.40884 0.782051
78 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.408654 0.785714
79 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.408654 0.75
80 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.408163 0.846154
81 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.407407 0.8625
82 THR LEU PRO TRP ASP LEU TRP THR THR 0.407407 0.797468
83 ALA VAL PRO TRP 0.407186 0.670886
84 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.405941 0.848101
85 ARG PRO LYS ARG ILE ALA 0.405714 0.75641
86 LYS PRO VAL LEU ARG THR ALA 0.405556 0.78481
87 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.404255 0.721519
88 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.404255 0.765432
89 5JP PRO LYS ARG ILE ALA 0.402235 0.775
90 ALA ARG MLZ SER ALA PRO ALA THR 0.402235 0.756098
91 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.401914 0.746835
92 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.4 0.777778
93 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.4 0.790123
Similar Binding Sites (Proteins are less than 50% similar to leader)
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