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
823.974 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 HIS PRO THR SER ILE ILE; Similar ligands found: 107
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 0.756098 0.914286
3 SER HIS PRO ARG PRO ILE ARG VAL 0.654676 0.971429
4 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.646617 0.914286
5 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.634483 0.917808
6 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.632653 0.929577
7 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.621429 0.915493
8 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.597315 0.916667
9 ARG VAL ALA SER PRO THR SER GLY VAL 0.568345 0.873239
10 TYR TYR SER ILE ILE PRO HIS SER ILE 0.557823 0.864865
11 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.557823 0.864865
12 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.555556 0.887324
13 LYS ARG ARG ARG HIS PRO SER GLY 0.555556 0.9
14 LYS ARG ARG ARG HIS PRO SER 0.549296 0.884058
15 HIS SER ILE THR TYR LEU LEU PRO VAL 0.538462 0.864865
16 ARG VAL ALA SEP PRO THR SER GLY VAL 0.536913 0.805195
17 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.532468 0.885714
18 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.520468 0.92
19 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.515152 0.90411
20 SER ARG ASP HIS SER ARG THR PRO MET 0.512346 0.918919
21 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.508571 0.896104
22 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.503226 0.915493
23 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.50289 0.906667
24 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.502793 0.884615
25 ARG ARG ARG GLU ARG SER PRO THR ARG 0.5 0.885714
26 ARG THR PHE SER PRO THR TYR GLY LEU 0.5 0.855263
27 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.494505 0.884615
28 ASN ARG PRO ILE LEU SER LEU 0.493056 0.901408
29 MET HIS PRO ALA GLN THR SER GLN TRP 0.491228 0.818182
30 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.490909 0.918919
31 HIS HIS ALA SER PRO ARG LYS 0.477707 0.885714
32 ASP ARG VAL TYR ILE HIS PRO PHE 0.47482 0.780822
33 CYS THR PRO SER ARG 0.474453 0.871429
34 ALA ARG SER HIS SEP TYR PRO ALA 0.467066 0.835443
35 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.464968 0.805195
36 ARG LEU TYR HIS SEP LEU PRO ALA 0.464286 0.825
37 ARG PHE PRO LEU THR PHE GLY TRP 0.462428 0.866667
38 GLU ARG THR ILE PRO ILE THR ARG GLU 0.462069 0.913043
39 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.460526 0.914286
40 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.458564 0.87013
41 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.458333 0.786667
42 TYR TYR SER ILE ALA PRO HIS SER ILE 0.45625 0.84
43 GLU ALA ASP PRO THR GLY HIS SER TYR 0.455621 0.837838
44 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.455621 0.868421
45 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.445205 0.791667
46 ARG TYR PRO LEU THR PHE GLY TRP 0.444444 0.844156
47 SER ALA PRO ASP THR ARG PRO ALA 0.443709 0.901408
48 ARG PRO LYS ARG ILE ALA 0.442177 0.855072
49 LYS PRO HIS SER ASP 0.441379 0.842857
50 PHE ASN PHE PRO GLN ILE THR 0.440789 0.794521
51 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.43871 0.891892
52 ALA ARG MLZ SER ALA PRO ALA THR 0.437909 0.876712
53 ARG SEP PRO VAL PHE SER 0.4375 0.779221
54 ALA PRO ASP THR ARG PRO ALA PRO 0.435374 0.887324
55 ARG THR PRO SEP LEU PRO THR 0.434211 0.828947
56 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.433735 0.802817
57 HIS VAL GLY PRO ILE ALA 0.433566 0.802817
58 PHE ASN ARG PRO VAL 0.432432 0.819444
59 ALA PHE ARG ILE PRO LEU THR ARG 0.432099 0.915493
60 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.430168 0.790123
61 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.430108 0.868421
62 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.429487 0.859155
63 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.428571 0.783784
64 ALA PRO ASP THR ARG PRO 0.427586 0.887324
65 PRO SER ILE ASP ARG SER THR LYS PRO 0.426829 0.942857
66 TYR PRO LYS ARG ILE ALA 0.426752 0.861111
67 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.426035 0.901408
68 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.425287 0.876712
69 HIS ALA GLY PRO ILE ALA 0.422535 0.802817
70 LYS PRO VAL LEU ARG THR ALA 0.422078 0.885714
71 GLY HIS ARG PRO NH2 0.421429 0.8
72 GLU LEU PRO PRO VAL LYS ILE HIS CYS 0.420455 0.805556
73 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.419753 0.9
74 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.417178 0.859155
75 MET CYS PRO ARG MET THR ALA VAL MET 0.417178 0.851351
76 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.416667 0.821918
77 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.416667 0.846154
78 ALA ALA ARG KCR SER ALA PRO ALA 0.415094 0.859155
79 TYR SEP PRO THR SEP PRO SER 0.414966 0.75641
80 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.414201 0.802632
81 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.414201 0.802632
82 VAL TYR ILE HIS PRO PHE 0.413333 0.77027
83 ILE SER PRO ARG THR LEU ASP ALA TRP 0.413043 0.918919
84 GLN ASN TYR PRO ILE VAL GLN 0.412903 0.77027
85 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.410256 0.830986
86 ALA MET ALA PRO ARG THR LEU LEU LEU 0.410256 0.826667
87 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.408537 0.782051
88 ARG VAL SER PRO SER THR SER TYR THR PRO 0.408163 0.780822
89 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.408046 0.789474
90 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.407407 0.828947
91 GLY HIS ARG PRO 0.407143 0.8
92 LEU ASN PHE PRO ILE SER PRO 0.406667 0.847222
93 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.40625 0.868421
94 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.405882 0.821918
95 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.405714 0.773333
96 ACE PHE HIS PRO ALA NH2 0.405594 0.722222
97 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.404908 0.849315
98 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.404762 0.797297
99 LEU PRO PHE ASP ARG THR THR ILE MET 0.404624 0.855263
100 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.403846 0.84507
101 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.403509 0.792208
102 ILE PRO ILE 0.403361 0.695652
103 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.402439 0.76
104 VAL TYR PRO IAS HIS ALA 0.401274 0.773333
105 DPN PRO DAR DTH NH2 0.4 0.842857
106 ACE PRO LEU HIS SER TPO 0.4 0.807692
107 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.4 0.826667
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback