Receptor
PDB id Resolution Class Description Source Keywords
4NMV 1.4 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA 1) (ANSRWPTS[4-BROMOBENZOIC-ACYL-K]I) HOMO SAPIENS CAL GOPC PIST 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
ALA ASN SER ARG TRP PRO THR SER 2KP ILE C:5;
D:1;
 Valid;
Valid;
 none;
none;
 Kd = 20 uM
1343.33 n/a Brc1c...
GOL A:401;
B:401;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(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 (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 2KP ILE; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 1 1
2 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.920245 0.974684
3 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.853659 0.9125
4 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.833333 0.9375
5 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.737143 0.9
6 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.653179 0.911392
7 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.632184 0.871795
8 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.611429 0.820513
9 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.602273 0.8375
10 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.584795 0.835443
11 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.576923 0.8125
12 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.549451 0.810127
13 ILE SER PRO ARG THR LEU ASP ALA TRP 0.535354 0.911392
14 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.532967 0.8625
15 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.531707 0.8875
16 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.517588 0.897436
17 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.51 0.860759
18 ARG PHE PRO LEU THR PHE GLY TRP 0.507614 0.886076
19 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.505 0.820513
20 MET HIS PRO ALA GLN THR SER GLN TRP 0.495 0.817073
21 SER PRO LEU ASP SER LEU TRP TRP ILE 0.491892 0.835443
22 ARG TYR PRO LEU THR PHE GLY TRP 0.490196 0.864198
23 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.488889 0.797468
24 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.486911 0.822785
25 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.483254 0.8875
26 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.475676 0.884615
27 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.47 0.897436
28 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.467742 0.797468
29 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.465347 0.860759
30 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.464286 0.810127
31 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.463687 0.810127
32 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.462963 0.865854
33 ACE TRP ARG VAL PRO 0.457627 0.775
34 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.455814 0.848101
35 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.454128 0.853659
36 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.453608 0.797468
37 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.453271 0.843373
38 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.447619 0.822785
39 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.442708 0.835443
40 SER HIS PRO ARG PRO ILE ARG VAL 0.442105 0.860759
41 SER ARG ASP HIS SER ARG THR PRO MET 0.437811 0.841463
42 ALA PHE ARG ILE PRO LEU THR ARG 0.4375 0.835443
43 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.435644 0.864198
44 ALA ARG MLZ SER ALA PRO ALA THR 0.434783 0.780488
45 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.434286 0.782051
46 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.434066 0.810127
47 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.431694 0.772152
48 ALA SER ASN GLU ASN TRP GLU THR MET 0.429348 0.682927
49 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.427861 0.802469
50 SER ARG TYR TRP ALA ILE ARG THR ARG 0.427136 0.8
51 VAL ASP SER LYS ASN THR SER SER TRP 0.425532 0.721519
52 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.425 0.746835
53 ASN ASP TRP LEU LEU PRO SER TYR 0.423645 0.82716
54 GLU ARG THR ILE PRO ILE THR ARG GLU 0.422222 0.807692
55 PHE ASN ARG PRO VAL 0.422222 0.772152
56 PHE SER HIS PRO GLN ASN THR 0.421875 0.820513
57 LEU PRO PHE ASP ARG THR THR ILE MET 0.420792 0.807229
58 PRO SER ARG TRP 0.420455 0.75641
59 MET TRP ARG PRO TRP 0.419689 0.743902
60 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.41791 0.846154
61 TRP GLU TYR ILE PRO ASN VAL 0.415842 0.790123
62 ASN ARG PRO ILE LEU SER LEU 0.415301 0.822785
63 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.414894 0.833333
64 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.412698 0.78481
65 ACE PRO TRP ALA THR CYS ASP SER NH2 0.410256 0.790123
66 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.409756 0.78481
67 ALA ARG SER HIS SEP TYR PRO ALA 0.409756 0.790698
68 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.409524 0.807692
69 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.409302 0.848101
70 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.408163 0.721519
71 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.407035 0.78481
72 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.406863 0.75641
73 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.406699 0.848101
74 ARG ARG ARG GLU ARG SER PRO THR ARG 0.406417 0.807692
75 LYS PRO VAL LEU ARG THR ALA 0.406417 0.78481
76 PHE ASN PHE PRO GLN ILE THR 0.406417 0.794872
77 ILE THR ASP GLN VAL PRO PHE SER VAL 0.406091 0.772152
78 PHE SER ASP PRO TRP GLY GLY 0.405128 0.794872
79 PRO SER ILE ASP ARG SER THR LYS PRO 0.40404 0.858974
80 LYS ARG ARG ARG HIS PRO SER GLY 0.403141 0.820513
81 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.402985 0.78481
82 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.402844 0.822785
83 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.401042 0.765432
84 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.401015 0.721519
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TRP PRO THR SER 2KP ILE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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