Receptor
PDB id Resolution Class Description Source Keywords
4JOE 1.14 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE A-I (ANSRAPTSII) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL FIG PIST 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 A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG ALA PRO THR SER ILE ILE C:1;
D:1;
Valid;
Valid;
none;
none;
Ki = 275 uM
1030.17 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 ALA PRO THR SER ILE ILE; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG ALA PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.80916 0.971014
3 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.796992 0.956522
4 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.716535 0.941176
5 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.673759 0.916667
6 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.666667 0.941176
7 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.628931 0.893333
8 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.621429 0.915493
9 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.613497 0.846154
10 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.608696 0.88
11 ALA ARG MLZ SER ALA PRO ALA THR 0.59854 0.901408
12 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.595238 0.835443
13 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.584795 0.835443
14 GLU ARG THR ILE PRO ILE THR ARG GLU 0.551471 0.911765
15 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.54902 0.794521
16 ALA ALA ARG KCR SER ALA PRO ALA 0.544828 0.884058
17 ALA MET ALA PRO ARG THR LEU LEU LEU 0.542253 0.849315
18 ASN ARG PRO ILE LEU SER LEU 0.539568 0.955882
19 ARG PRO LYS ARG ILE ALA 0.528986 0.852941
20 SER ALA PRO ASP THR ARG PRO ALA 0.528169 0.927536
21 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.526667 0.926471
22 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.524138 0.941176
23 PRO SER ILE ASP ARG SER THR LYS PRO 0.522876 0.942029
24 LYS PRO VAL LEU ARG THR ALA 0.513889 0.884058
25 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.512346 0.866667
26 CYS THR PRO SER ARG 0.511278 0.897059
27 ARG VAL ALA SER PRO THR SER GLY VAL 0.506944 0.926471
28 ARG ARG ARG GLU ARG SER PRO THR ARG 0.493151 0.911765
29 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.492857 0.753623
30 ALA PHE ARG ILE PRO LEU THR ARG 0.490323 0.887324
31 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.487179 0.887324
32 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.487013 0.851351
33 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.48 0.857143
34 ALA PRO ASP THR ARG PRO ALA PRO 0.478873 0.913043
35 ILE GLN GLN SER ILE GLU ARG ILE 0.477612 0.735294
36 TYR PRO LYS ARG ILE ALA 0.476821 0.808219
37 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.47619 0.898551
38 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.473684 0.884058
39 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.473373 0.876712
40 THR PRO ARG ARG SER MLZ SER ALA 0.471429 0.887324
41 ALA PRO ASP THR ARG PRO 0.471429 0.913043
42 ARG VAL ALA SEP PRO THR SER GLY VAL 0.470968 0.851351
43 SER ARG ASP HIS SER ARG THR PRO MET 0.46988 0.866667
44 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.46875 0.805556
45 SER HIS PRO ARG PRO ILE ARG VAL 0.467949 0.888889
46 LEU PRO PHE ASP ARG THR THR ILE MET 0.466667 0.853333
47 PHE ASN ARG PRO VAL 0.465278 0.842857
48 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.460526 0.84
49 SER PRO LYS ARG ILE ALA 0.453901 0.882353
50 PHE ASN PHE PRO GLN ILE THR 0.453333 0.816901
51 3BY PRO LYS ARG ILE ALA 0.449664 0.819444
52 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.449275 0.855072
53 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.449102 0.786667
54 VAL MET ALA PRO ARG THR LEU PHE LEU 0.448485 0.826667
55 LEU PRO PHE GLU ARG ALA THR ILE MET 0.447674 0.84
56 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.447368 0.9
57 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.446541 0.805556
58 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.445783 0.9
59 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.445122 0.833333
60 ILE THR ASP GLN VAL PRO PHE SER VAL 0.440994 0.842857
61 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.440789 0.828571
62 PRO PRO LYS ARG ILE ALA 0.44 0.826087
63 ILE SER PRO ARG THR LEU ASP ALA TRP 0.438889 0.866667
64 MET CYS PRO ARG MET THR ALA VAL MET 0.4375 0.849315
65 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.435897 0.842857
66 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.434211 0.897059
67 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.431507 0.811594
68 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.431034 0.851351
69 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.430464 0.780822
70 ARG ARG ALA SEP ALA PRO LEU PRO 0.429487 0.789474
71 ASN LEU VAL PRO SER VAL ALA THR VAL 0.425676 0.867647
72 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.425 0.876712
73 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.424419 0.842105
74 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.423841 0.855072
75 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.423077 0.821918
76 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.422857 0.875
77 ARG THR PHE SER PRO THR TYR GLY LEU 0.422619 0.853333
78 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.422619 0.789474
79 DPN PRO DAR DTH NH2 0.422535 0.84058
80 ASP ILE ASN TYR TYR THR SER GLU PRO 0.421384 0.810811
81 ARG GLU ARG SER PRO THR ARG 0.419118 0.867647
82 LEU ASN PHE PRO ILE SER PRO 0.418919 0.819444
83 ASN LEU VAL PRO THR VAL ALA THR VAL 0.417808 0.838235
84 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.416667 0.810127
85 GLN ASN TYR PRO ILE VAL GLN 0.415584 0.767123
86 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.413333 0.855072
87 DPN PRO DAR ILE NH2 0.412587 0.797101
88 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.411429 0.8
89 LEU PRO PHE GLU ARG ALA THR VAL MET 0.411429 0.826667
90 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.411392 0.756757
91 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.411043 0.819444
92 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.410714 0.76
93 LEU PRO PHE ASP LYS SER THR ILE MET 0.410405 0.786667
94 5JP PRO LYS ARG ILE ALA 0.410072 0.842857
95 GLU PRO GLY GLY SER ARG 0.409722 0.867647
96 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.407407 0.789474
97 TYR TYR SER ILE ILE PRO HIS SER ILE 0.407407 0.789474
98 ILE PRO ILE 0.40678 0.716418
99 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.40678 0.887324
100 ALA VAL PRO ILE 0.406504 0.720588
101 HIS SER ILE THR TYR LEU LEU PRO VAL 0.405882 0.789474
102 GLN ALA SER TPO PRO ARG NIT 0.405882 0.729412
103 ALA VAL PRO ILE ALA GLN 0.405797 0.75
104 LEU PRO PRO GLU GLU ARG LEU ILE 0.405229 0.828571
105 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.404908 0.780822
106 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.404372 0.759494
107 1IP CYS PHE SER LYS PRO ARG 0.403614 0.887324
108 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.403409 0.901408
109 ALA ARG LYS ILE ASP ASN LEU ASP 0.402685 0.714286
110 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.402235 0.866667
111 SER SER TYR ARG ARG PRO VAL GLY ILE 0.401198 0.864865
112 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.401163 0.851351
113 ASP ILE ASN TYS TYS THR SER GLU PRO 0.4 0.693182
114 ACE GLN GLU ARG GLU VAL PRO CYS 0.4 0.814286
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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