Receptor
PDB id Resolution Class Description Source Keywords
4JOF 1.2 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE L-I (ANSRLPTSII) 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:401;
B:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG LEU PRO THR SER ILE ILE C:4;
D:5;
Valid;
Valid;
none;
none;
Ki = 68 uM
798.984 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 LEU PRO THR SER ILE ILE; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG LEU PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.758065 0.914286
3 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.710744 1
4 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.647059 0.888889
5 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.62406 0.941176
6 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.598592 0.914286
7 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.590278 0.927536
8 ARG ARG ARG GLU ARG SER PRO THR ARG 0.540741 0.910448
9 ASN ARG PRO ILE LEU SER LEU 0.533835 0.955224
10 ARG VAL ALA SER PRO THR SER GLY VAL 0.510949 0.954545
11 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.510204 0.941176
12 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.5 0.864865
13 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.496552 0.842857
14 HIS SER ILE THR TYR LEU LEU PRO VAL 0.477419 0.810811
15 ARG VAL ALA SEP PRO THR SER GLY VAL 0.472973 0.875
16 ACE ARG THR PRO SEP LEU PRO THR PIP 0.468966 0.805195
17 ARG THR PRO SEP LEU PRO THR 49F 0.468085 0.849315
18 ARG THR PRO SEP LEU PRO THR 0.468085 0.849315
19 ARG THR PHE SER PRO THR TYR GLY LEU 0.467949 0.876712
20 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.465278 0.940298
21 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.464706 0.842105
22 ALA PRO ASP THR ARG PRO ALA PRO 0.463235 0.884058
23 SER ALA PRO ASP THR ARG PRO ALA 0.457746 0.898551
24 PRO SER ILE ASP ARG SER THR LYS PRO 0.457516 0.941176
25 GLU ARG THR ILE PRO ILE THR ARG GLU 0.456522 0.939394
26 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.45614 0.828947
27 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.455128 0.791667
28 LYS PRO VAL LEU ARG THR ALA 0.454545 0.939394
29 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.454023 0.820513
30 DTY ILE ARG LEU LPD 0.453237 0.842857
31 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.452055 0.882353
32 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.451613 0.828571
33 ALA ARG MLZ SER ALA PRO ALA THR 0.451389 0.9
34 SER HIS PRO ARG PRO ILE ARG VAL 0.450331 0.914286
35 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.449704 0.831169
36 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.449438 0.810127
37 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.448485 0.875
38 ARG PRO LYS ARG ILE ALA 0.446043 0.878788
39 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.444444 0.924242
40 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.441379 0.852941
41 ALA MET ALA PRO ARG THR LEU LEU LEU 0.441379 0.873239
42 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.437909 0.824324
43 ALA PHE ARG ILE PRO LEU THR ARG 0.435065 0.941176
44 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.434066 0.810127
45 GLU LEU PRO LEU VAL LYS ILE 0.432624 0.776119
46 TYR PRO LYS ARG ILE ALA 0.42953 0.830986
47 ACE ARG THR PRO SEP LEU PRO THR 60H 0.425 0.794872
48 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.42236 0.786667
49 5JP PRO LYS ARG ILE ALA 0.421429 0.882353
50 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.42 0.802817
51 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.419753 0.898551
52 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.419355 0.786667
53 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.419355 0.855072
54 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.418182 0.783784
55 ACE SER LEU ARG PRO ALA PRO LPD 0.415493 0.911765
56 VAL PRO LEU ARG PRO MET THR TYR 0.415094 0.84
57 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.415094 0.926471
58 PHE ASN PHE PRO GLN ILE THR 0.414966 0.788732
59 LEU PRO PHE ASP ARG THR THR ILE MET 0.414634 0.876712
60 LEU PRO PRO GLU GLU ARG LEU ILE 0.413793 0.852941
61 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.412903 0.802817
62 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.411348 0.835821
63 THR PRO ARG ARG SER MLZ SER ALA 0.410072 0.885714
64 ARG VAL SER PRO SER THR SER TYR THR PRO 0.410072 0.785714
65 ALA PRO THR MET PRO PRO PRO LEU PRO PRO 0.408759 0.777778
66 SER TYR SER PRO THR SEP PRO SER 0.407692 0.753425
67 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.407186 0.84
68 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.407143 0.75
69 TYR TYR SER ILE ILE PRO HIS SER ILE 0.406452 0.786667
70 LEU ASP PRO ARG 0.406015 0.878788
71 ASN LEU VAL PRO SER VAL ALA THR VAL 0.405594 0.865672
72 PHE ASN ARG PRO VAL 0.405594 0.84058
73 ILE PRO ILE 0.405405 0.738462
74 ASP LEU THR ARG PRO 0.404412 0.954545
75 DPN PRO DAR DTH NH2 0.40146 0.865672
76 3BY PRO LYS ARG ILE ALA 0.401361 0.816901
77 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.401274 0.84507
78 MET CYS PRO ARG MET THR ALA VAL MET 0.401274 0.9
79 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.401235 0.830986
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG LEU 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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