Receptor
PDB id Resolution Class Description Source Keywords
4JOG 1.47 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE V-I (ANSRVPTSII) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL PIST FIG PDZ-PEPTIDE COMPEPTIDE BINDING PROTEIN
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 A:401;
B:401;
A:402;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG VAL PRO THR SER ILE ILE D:3;
C:3;
 Valid;
Valid;
 none;
none;
 Ki = 190 uM
873.043 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 1579 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 1312 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 1130 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
Ligand no: 1; Ligand: ALA ASN SER ARG VAL PRO THR SER ILE ILE; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG VAL PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.716535 0.941176
3 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.710744 1
4 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.676471 0.888889
5 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.647482 0.914286
6 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.646617 0.914286
7 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.638298 0.927536
8 SER HIS PRO ARG PRO ILE ARG VAL 0.567376 0.914286
9 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.566176 0.940298
10 GLU ARG THR ILE PRO ILE THR ARG GLU 0.561538 0.939394
11 CYS THR PRO SER ARG 0.556452 0.924242
12 SER VAL PRO ILE 0.550459 0.876923
13 ARG VAL ALA SER PRO THR SER GLY VAL 0.536765 0.954545
14 ASN ARG PRO ILE LEU SER LEU 0.525926 0.955224
15 ARG ARG ARG GLU ARG SER PRO THR ARG 0.521739 0.910448
16 ARG PRO LYS ARG ILE ALA 0.514925 0.878788
17 SER ALA PRO ASP THR ARG PRO ALA 0.514493 0.898551
18 LYS PRO VAL LEU ARG THR ALA 0.510791 0.939394
19 ALA ARG MLZ SER ALA PRO ALA THR 0.507143 0.9
20 ARG VAL ALA SEP PRO THR SER GLY VAL 0.506849 0.875
21 SER ARG ASP HIS SER ARG THR PRO MET 0.503185 0.84
22 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.502994 0.842105
23 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.5 0.820513
24 PRO SER ILE ASP ARG SER THR LYS PRO 0.5 0.941176
25 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.493333 0.941176
26 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.493243 0.925373
27 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.490566 0.864865
28 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.488889 0.75
29 ALA PHE ARG ILE PRO LEU THR ARG 0.486667 0.941176
30 ACE GLN GLU ARG GLU VAL PRO CYS 0.485294 0.811594
31 TYR PRO LYS ARG ILE ALA 0.482759 0.830986
32 SER PRO LYS ARG ILE ALA 0.481203 0.909091
33 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.477273 0.810127
34 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.47651 0.875
35 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.476471 0.828947
36 ALA MET ALA PRO ARG THR LEU LEU LEU 0.475524 0.873239
37 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.473333 0.849315
38 ALA VAL PRO ILE 0.473214 0.769231
39 ASN LEU VAL PRO SER VAL ALA THR VAL 0.471014 0.865672
40 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.469512 0.875
41 ALA ALA ARG KCR SER ALA PRO ALA 0.469388 0.882353
42 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.469274 0.810127
43 SER SER TYR ARG ARG PRO VAL GLY ILE 0.467532 0.888889
44 ALA PRO ASP THR ARG PRO 0.466667 0.884058
45 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.465753 0.863014
46 PRO PRO LYS ARG ILE ALA 0.464789 0.850746
47 ALA PRO ASP THR ARG PRO ALA PRO 0.463768 0.884058
48 ASN LEU VAL PRO THR VAL ALA THR VAL 0.463235 0.835821
49 ILE GLN GLN SER ILE GLU ARG ILE 0.461538 0.731343
50 MET CYS PRO ARG MET THR ALA VAL MET 0.460526 0.9
51 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.458333 0.924242
52 THR PRO ARG ARG SER MLZ SER ALA 0.455882 0.885714
53 ILE THR ASP GLN VAL PRO PHE SER VAL 0.454545 0.867647
54 LEU PRO PHE ASP ARG THR THR ILE MET 0.453416 0.876712
55 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.452703 0.802817
56 SER SER GLY LYS VAL PRO LEU 0.451852 0.835821
57 SER SER GLY LYS VAL PRO LEU SER 0.449275 0.850746
58 DPN PRO DAR DTH NH2 0.447761 0.865672
59 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.445946 0.882353
60 3BY PRO LYS ARG ILE ALA 0.444444 0.816901
61 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.443709 0.805556
62 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.443609 0.852941
63 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.442177 0.926471
64 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.441558 0.855072
65 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.440994 0.898551
66 SER GLU CYS THR THR PRO CYS 0.440298 0.835821
67 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.440252 0.830986
68 PHE ASN ARG PRO VAL 0.439716 0.84058
69 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.438849 0.835821
70 LEU PRO PRO GLU GLU ARG LEU ILE 0.4375 0.852941
71 DPN PRO DAR ILE NH2 0.437037 0.820895
72 ARG THR PHE SER PRO THR TYR GLY LEU 0.434783 0.876712
73 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.434483 0.835821
74 ACE ARG THR PRO SEP LEU PRO THR PIP 0.433333 0.805195
75 ALA VAL PRO ILE ALA GLN 0.430769 0.772727
76 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.428571 0.786667
77 ASN LEU VAL PRO MET VAL ALA THR VAL 0.428571 0.788732
78 TYR TYR SER ILE ILE PRO HIS SER ILE 0.428571 0.786667
79 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.427536 0.820895
80 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.427419 0.772727
81 DTY ILE ARG LEU LPD 0.426573 0.842857
82 LEU PRO PHE GLU ARG ALA THR ILE MET 0.426035 0.863014
83 VAL MET ALA PRO ARG THR LEU PHE LEU 0.425926 0.849315
84 HIS SER ILE THR TYR LEU LEU PRO VAL 0.425926 0.810811
85 ILE PRO ILE 0.423423 0.738462
86 PRO SER ARG VAL 0.422764 0.846154
87 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.42236 0.767123
88 ARG THR PRO SEP LEU PRO THR 0.421769 0.849315
89 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.421053 0.84
90 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.42069 0.75
91 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.420455 0.828947
92 SER PRO ILE VAL PRO SER PHE ASP MET 0.420382 0.783784
93 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.419355 0.84507
94 PHE ASN PHE PRO GLN ILE THR 0.418919 0.788732
95 VAL PRO LEU ARG PRO MET THR TYR 0.41875 0.84
96 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.41875 0.828571
97 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.418301 0.805556
98 GLN ALA SER TPO PRO ARG NIT 0.417178 0.72619
99 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.416667 0.802817
100 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.416667 0.828571
101 GLU LEU PRO LEU VAL LYS ILE 0.416667 0.776119
102 ARG ARG ALA SEP ALA PRO LEU PRO 0.414474 0.810811
103 5JP PRO LYS ARG ILE ALA 0.413534 0.84058
104 GLU PRO GLY GLY SER ARG 0.413043 0.865672
105 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.412903 0.847222
106 SER TYR SER PRO THR SEP PRO SER 0.412214 0.753425
107 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.412162 0.897059
108 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.411429 0.831169
109 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.410072 0.785714
110 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.409938 0.791667
111 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.406667 0.852941
112 LEU PRO PHE GLU ARG ALA THR VAL MET 0.405882 0.849315
113 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.405882 0.927536
114 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.405405 0.802817
115 SER SER ILE GLU PHE ALA ARG LEU 0.403974 0.764706
116 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.403509 0.813333
117 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.401163 0.849315
118 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.401099 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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