Receptor
PDB id Resolution Class Description Source Keywords
4K72 1.9 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA (ANSRVQDSII) 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ASN SER ARG VAL GLN ASP SER ILE ILE D:2;
C:7;
Valid;
Valid;
none;
none;
submit data
1030.13 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 (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 VAL GLN ASP SER ILE ILE; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 1 1
2 ILE GLN GLN SER ILE GLU ARG ILE 0.672897 0.909091
3 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.546099 0.815385
4 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.527559 0.783333
5 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.522388 0.787879
6 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.514085 0.736111
7 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.51145 0.898305
8 PHE GLU ASP LEU ARG VAL SER SER PHE 0.503704 0.864407
9 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.503704 0.864407
10 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.5 0.83871
11 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.488722 0.75
12 ARG ARG ARG GLU THR GLN VAL 0.482456 0.875
13 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.478571 0.753623
14 VAL THR THR ASP ILE GLN VAL LYS VAL 0.471545 0.803571
15 SER ARG LYS ILE ASP ASN LEU ASP 0.469697 0.964286
16 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.466667 0.742857
17 GLU GLU ILE ASP VAL VAL SER VAL 0.465517 0.833333
18 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.463087 0.732394
19 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.463087 0.80303
20 ACE ASP LEU GLN THR SER ILE 0.461538 0.785714
21 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.459677 0.789474
22 MET ASN GLU ASN ILE 0.456311 0.740741
23 THR ILE MET MET GLN ARG GLY 0.455285 0.803279
24 ALA ARG LYS ILE ASP ASN LEU ASP 0.450382 0.910714
25 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.448 0.892857
26 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.440298 0.864407
27 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.439716 0.819672
28 ARG GLN ALA SEP LEU SER ILE SER VAL 0.438849 0.852459
29 THR ARG ARG GLU THR GLN LEU 0.438017 0.892857
30 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.43662 0.847458
31 GLU ALA GLN THR ARG LEU 0.436508 0.890909
32 PRO SER ILE ASP ARG SER THR LYS PRO 0.436242 0.753623
33 SER SER ILE GLU PHE ALA ARG LEU 0.435714 0.912281
34 SER ASP TYR GLN ARG LEU 0.435484 0.8
35 SAC ARG GLY THR GLN THR GLU 0.433071 0.859649
36 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.428571 0.786885
37 ACE ILE GLU SER THR GLU ILE 0.428571 0.781818
38 ACE GLY VAL NLE ARG ILE NH2 0.42735 0.8
39 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.425 0.888889
40 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.424837 0.825397
41 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.423358 0.854839
42 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.421875 0.875
43 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.420118 0.706667
44 PRO THR SER SER GLU GLN ILE 0.419355 0.725806
45 VAL SER GLN ASN LOV ILE VAL 0.418605 0.789474
46 2NC 0.418605 0.813559
47 GLU THR VAL ARG PHE GLN SER ASP 0.41844 0.844828
48 ACE GLU ALA GLN THR ARG LEU 0.417323 0.875
49 SER GLU ILE GLU PHE ALA ARG LEU 0.414286 0.894737
50 GLN ARG SER THR SEP THR 0.414062 0.790323
51 PRO SER ARG VAL 0.413793 0.786885
52 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.407143 0.75
53 ALA ILE ARG SER 0.40708 0.851852
54 ARG ABA VAL ILE PHE ALA ASN ILE 0.402878 0.859649
55 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.401515 0.857143
56 GLY ASN PHE LEU GLN SER ARG 0.40146 0.896552
57 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.401361 0.714286
58 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.4 0.8
59 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.4 0.691176
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG VAL GLN ASP SER ILE 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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