Receptor
PDB id Resolution Class Description Source Keywords
4JOH 1.47 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE H-I (ANSRHPTSII) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL PIST FIG PEPTIDE BINDING
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
GOL B:403;
B:401;
B:402;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG HIS PRO THR SER ILE ILE C:4;
D:6;
 Valid;
Valid;
 none;
none;
 Ki = 450 uM
822.966 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 HIS PRO THR SER ILE ILE; Similar ligands found: 65
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG HIS PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.758065 0.914286
3 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.646617 0.914286
4 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.638889 0.917808
5 SER HIS PRO ARG PRO ILE ARG VAL 0.604167 0.971429
6 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.596026 0.929577
7 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.583333 0.915493
8 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.562092 0.916667
9 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.536424 0.864865
10 TYR TYR SER ILE ILE PRO HIS SER ILE 0.513158 0.864865
11 HIS SER ILE THR TYR LEU LEU PRO VAL 0.50625 0.864865
12 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.5 0.92
13 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.5 0.885714
14 LYS ARG ARG ARG HIS PRO SER GLY 0.5 0.9
15 ARG ARG ARG GLU ARG SER PRO THR ARG 0.496599 0.885714
16 PHE SER HIS PRO GLN ASN THR 0.493506 0.847222
17 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.491713 0.884615
18 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.490798 0.918919
19 ARG VAL ALA SER PRO THR SER GLY VAL 0.489796 0.873239
20 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.488764 0.896104
21 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.484472 0.887324
22 LYS ARG ARG ARG HIS PRO SER 0.483221 0.884058
23 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.482955 0.906667
24 SER ARG ASP HIS SER ARG THR PRO MET 0.481928 0.918919
25 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.475676 0.884615
26 ARG VAL ALA SEP PRO THR SER GLY VAL 0.464968 0.805195
27 ASN ARG PRO ILE LEU SER LEU 0.459459 0.901408
28 GLY HIS ARG PRO 0.449275 0.828571
29 HIS HIS ALA SER PRO ARG LYS 0.447205 0.885714
30 MET HIS PRO ALA GLN THR SER GLN TRP 0.446328 0.818182
31 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.442529 0.90411
32 ALA ARG SER HIS SEP TYR PRO ALA 0.438596 0.835443
33 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.435374 0.777778
34 ARG THR PHE SER PRO THR TYR GLY LEU 0.434524 0.855263
35 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.432432 0.87013
36 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.429487 0.914286
37 ACE CYS HIS PRO GLN ASN THR NH2 0.427632 0.833333
38 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.426829 0.915493
39 TYR TYR SER ILE ALA PRO HIS SER ILE 0.426829 0.84
40 ALA PRO ASP THR ARG PRO ALA PRO 0.425676 0.887324
41 GLU ARG THR ILE PRO ILE THR ARG GLU 0.42 0.913043
42 PHE ASN PHE PRO GLN ILE THR 0.419355 0.794521
43 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.418994 0.857143
44 LYS PRO HIS SER ASP 0.418919 0.842857
45 BOC HIS PRO PHE HIS LOV ILE HIS 0.418605 0.74359
46 LYS VAL ALA PRO PRO ILE PRO HIS ARG 0.418605 0.859155
47 ALA ARG MLZ SER ALA PRO ALA THR 0.416667 0.876712
48 PRO SER ILE ASP ARG SER THR LYS PRO 0.415663 0.942857
49 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.414634 0.782051
50 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.414201 0.821918
51 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.413793 0.786667
52 SER ALA PRO ASP THR ARG PRO ALA 0.412903 0.901408
53 GLU ALA ASP PRO THR GLY HIS SER TYR 0.411429 0.837838
54 BOC HIS PRO PHE ALA LOV ILE HIS 0.411429 0.74359
55 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.409836 0.797297
56 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.406977 0.901408
57 TYR PRO LYS ARG ILE ALA 0.40625 0.861111
58 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.405882 0.802817
59 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.403509 0.802632
60 ILE SER PRO ARG THR LEU ASP ALA TRP 0.403226 0.918919
61 PHE CYS HIS PRO GLN ASN THR NH2 0.402439 0.808219
62 HIS VAL GLY PRO ILE ALA 0.401361 0.802817
63 ARG PRO LYS ARG ILE ALA 0.401316 0.855072
64 PHE ASN ARG PRO VAL 0.401316 0.819444
65 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.4 0.783784
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG HIS PRO THR 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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