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 (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 2KK ILE; Similar ligands found: 96
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 0.920245 0.974684
3 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.869565 0.9125
4 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.859756 0.962025
5 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.75 0.9
6 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.654971 0.911392
7 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.643275 0.871795
8 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.612717 0.8375
9 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.612717 0.820513
10 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.595238 0.835443
11 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.569061 0.8125
12 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.547264 0.8875
13 ILE SER PRO ARG THR LEU ASP ALA TRP 0.54359 0.911392
14 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.541899 0.8625
15 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.541436 0.810127
16 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.533333 0.897436
17 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.517766 0.860759
18 ARG PHE PRO LEU THR PHE GLY TRP 0.515464 0.886076
19 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.50505 0.820513
20 SER PRO LEU ASP SER LEU TRP TRP ILE 0.5 0.835443
21 ARG TYR PRO LEU THR PHE GLY TRP 0.497512 0.864198
22 MET HIS PRO ALA GLN THR SER GLN TRP 0.494949 0.817073
23 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.494681 0.822785
24 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.491713 0.884615
25 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.490291 0.8875
26 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.480447 0.797468
27 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.47541 0.797468
28 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.471591 0.810127
29 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.469697 0.897436
30 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.469484 0.865854
31 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.466667 0.843373
32 ACE TRP ARG VAL PRO 0.465517 0.775
33 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.465 0.860759
34 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.460733 0.797468
35 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.460465 0.853659
36 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.45641 0.810127
37 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.455399 0.848101
38 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.449735 0.835443
39 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.449438 0.810127
40 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.447115 0.822785
41 SER ARG ASP HIS SER ARG THR PRO MET 0.444444 0.841463
42 ALA PHE ARG ILE PRO LEU THR ARG 0.444444 0.835443
43 ALA ARG MLZ SER ALA PRO ALA THR 0.441989 0.780488
44 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.44186 0.782051
45 SER HIS PRO ARG PRO ILE ARG VAL 0.441489 0.860759
46 VAL ASP SER LYS ASN THR SER SER TRP 0.440217 0.721519
47 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.438889 0.772152
48 ALA SER ASN GLU ASN TRP GLU THR MET 0.436464 0.682927
49 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.434343 0.802469
50 ASN ASP TRP LEU LEU PRO SER TYR 0.43 0.82716
51 GLU ARG THR ILE PRO ILE THR ARG GLU 0.429379 0.807692
52 PHE ASN ARG PRO VAL 0.429379 0.772152
53 PRO SER ARG TRP 0.427746 0.75641
54 LEU PRO PHE ASP ARG THR THR ILE MET 0.427136 0.807229
55 SER ARG TYR TRP ALA ILE ARG THR ARG 0.426396 0.8
56 MET TRP ARG PRO TRP 0.426316 0.743902
57 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.424242 0.846154
58 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.424242 0.746835
59 ALA ARG SER HIS SEP TYR PRO ALA 0.422886 0.790698
60 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.422886 0.78481
61 ASN ARG PRO ILE LEU SER LEU 0.422222 0.822785
62 TRP GLU TYR ILE PRO ASN VAL 0.422111 0.790123
63 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.421801 0.848101
64 PHE SER HIS PRO GLN ASN THR 0.421053 0.820513
65 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.420792 0.864198
66 ARG ARG ARG GLU ARG SER PRO THR ARG 0.420765 0.807692
67 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.419512 0.848101
68 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.419355 0.78481
69 PRO SER ILE ASP ARG SER THR LYS PRO 0.417526 0.858974
70 LYS ARG ARG ARG HIS PRO SER GLY 0.417112 0.820513
71 ACE PRO TRP ALA THR CYS ASP SER NH2 0.416667 0.790123
72 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.415459 0.807692
73 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.413978 0.833333
74 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.413265 0.78481
75 LYS PRO VAL LEU ARG THR ALA 0.413043 0.78481
76 GLY SER ASP PRO TRP LYS 0.413043 0.782051
77 ARG THR PHE SER PRO THR TYR GLY LEU 0.41206 0.851852
78 PHE SER ASP PRO TRP GLY GLY 0.411458 0.794872
79 TYR PRO LYS ARG ILE ALA 0.409574 0.7875
80 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.408654 0.822785
81 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.407216 0.721519
82 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.406542 0.775
83 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.405941 0.75641
84 ALA VAL PRO TRP 0.405882 0.696203
85 ARG PRO LYS ARG ILE ALA 0.405556 0.75641
86 PHE ASN PHE PRO GLN ILE THR 0.405405 0.794872
87 ILE THR ASP GLN VAL PRO PHE SER VAL 0.405128 0.772152
88 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.404762 0.746988
89 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.404255 0.8625
90 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.403756 0.785714
91 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.40201 0.78481
92 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.401961 0.794872
93 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.400966 0.8125
94 ALA ALA ARG KCR SER ALA PRO ALA 0.4 0.7625
95 SER ALA PRO ASP THR ARG PRO ALA 0.4 0.822785
96 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.4 0.721519
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TRP PRO THR SER 2KK ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback