Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ASN SER ARG TRP PRO THR THR ARG LEU E:3;
G:4;
F:2;
H:5;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 4.5 uM
1131.28 n/a O=C([...
GOL F:101;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(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 TRP PRO THR THR ARG LEU; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP PRO THR THR ARG LEU 1 1
2 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.691358 0.947368
3 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.674699 0.923077
4 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.654971 0.911392
5 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.653179 0.911392
6 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.630952 0.934211
7 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.606452 0.894737
8 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.597315 0.876712
9 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.594937 0.890411
10 ARG PHE PRO LEU THR PHE GLY TRP 0.589286 0.945946
11 ILE SER PRO ARG THR LEU ASP ALA TRP 0.574713 0.972973
12 ARG TYR PRO LEU THR PHE GLY TRP 0.565714 0.921053
13 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.563218 0.945205
14 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.555556 0.946667
15 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.551913 0.896104
16 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.548781 0.905405
17 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.546012 0.851351
18 ACE TRP ARG VAL PRO 0.540541 0.851351
19 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.537634 0.922078
20 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.528736 0.945205
21 PRO SER ARG TRP 0.527778 0.808219
22 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.524691 0.891892
23 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.519553 0.958904
24 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.518919 0.922078
25 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.513967 0.851351
26 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.511905 0.90411
27 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.511765 0.864865
28 ASN ARG PRO ILE LEU SER LEU 0.506579 0.878378
29 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.506494 0.849315
30 MET HIS PRO ALA GLN THR SER GLN TRP 0.502793 0.87013
31 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.502618 0.909091
32 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.5 0.851351
33 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.5 0.797297
34 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.5 0.864865
35 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.496894 0.866667
36 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.491803 0.905405
37 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.490798 0.918919
38 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.487179 0.864865
39 ARG THR PHE SER PRO THR TYR GLY LEU 0.48538 0.907895
40 GLY SER ASP PRO TRP LYS 0.484076 0.835616
41 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.482353 0.868421
42 SER PRO LEU ASP SER LEU TRP TRP ILE 0.481928 0.866667
43 ASN ASP TRP LEU LEU PRO SER TYR 0.48 0.881579
44 ARG ARG ARG GLU ARG SER PRO THR ARG 0.474684 0.863014
45 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.474359 0.783784
46 ALA MET ALA PRO ARG THR LEU LEU LEU 0.471698 0.807692
47 MET TRP ARG PRO TRP 0.46988 0.769231
48 VAL MET ALA PRO ARG THR LEU PHE LEU 0.468208 0.833333
49 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.465517 0.90411
50 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.465241 0.90411
51 ALA PHE ARG ILE PRO LEU THR ARG 0.464286 0.891892
52 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.463277 0.905405
53 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.462857 0.797297
54 ALA VAL PRO TRP 0.462069 0.767123
55 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.461988 0.837838
56 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.461538 0.878378
57 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.460227 0.842105
58 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.458333 0.837838
59 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.45679 0.864865
60 ARG LEU TRP SER 0.456376 0.794521
61 SER ARG ASP HIS SER ARG THR PRO MET 0.455056 0.896104
62 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.453947 0.810811
63 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.453552 0.837838
64 SER HIS PRO ARG PRO ILE ARG VAL 0.452381 0.918919
65 PHE SER ASP PRO TRP GLY GLY 0.452381 0.824324
66 LEU PRO PHE ASP ARG THR THR ILE MET 0.451977 0.858974
67 SER ARG TYR TRP ALA ILE ARG THR ARG 0.451429 0.805195
68 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.451219 0.797297
69 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.450549 0.931507
70 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.447514 0.851852
71 ALA PRO ASP THR ARG PRO ALA PRO 0.445161 0.864865
72 VAL PRO LEU ARG PRO MET THR TYR 0.445087 0.848101
73 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.444444 0.896104
74 PRO ALA TRP ASP GLU THR ASN LEU 0.444444 0.821918
75 ACE PRO TRP ALA THR CYS ASP SER NH2 0.441176 0.842105
76 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.440476 0.786667
77 LYS PRO VAL LEU ARG THR ALA 0.438272 0.863014
78 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.436548 0.88
79 ALA ARG MLZ SER ALA PRO ALA THR 0.435583 0.831169
80 SER ALA PRO ASP THR ARG PRO ALA 0.432099 0.878378
81 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.431818 0.864865
82 LEU PRO PHE GLU ARG ALA THR VAL MET 0.431694 0.857143
83 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.429448 0.849315
84 MET TYR TRP TYR PRO TYR 0.428571 0.7125
85 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.427778 0.831169
86 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.427027 0.906667
87 LEU PRO PHE GLU ARG ALA THR ILE MET 0.427027 0.846154
88 TRP PRO TRP 0.426573 0.702703
89 LYS ARG ARG ARG HIS PRO SER GLY 0.42515 0.876712
90 SER TRP PHE PRO 0.424837 0.797297
91 PHE PRO THR LYS ASP VAL ALA LEU 0.424419 0.835616
92 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.423729 0.837838
93 ALA ARG SER HIS SEP TYR PRO ALA 0.423077 0.839506
94 ASN GLN DPR TRP GLN 0.42236 0.753425
95 GLU ARG THR ILE PRO ILE THR ARG GLU 0.421384 0.837838
96 ARG PRO MET THR PHE LYS GLY ALA LEU 0.420213 0.846154
97 SER LEU LEU MET TRP ILE THR GLN LEU 0.420118 0.717949
98 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.41989 0.808219
99 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.419162 0.805195
100 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.418994 0.820513
101 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.418605 0.702703
102 DPN PRO DAR DTH NH2 0.418301 0.821918
103 THR PRO ARG ARG SER MLZ SER ALA 0.416667 0.818182
104 LEU PRO SER PHE GLU THR ALA LEU 0.416667 0.835616
105 MET CYS PRO ARG MET THR ALA VAL MET 0.416185 0.831169
106 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.41573 0.835616
107 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.415663 0.783784
108 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.415663 0.90411
109 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.415301 0.837838
110 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.414773 0.853333
111 ALA ARG THR GLU LEU TYR ARG SER LEU 0.414634 0.76
112 01W ARG TRP THR DAB MET LEU GLY 0.413978 0.730337
113 ACE ARG THR PRO SEP LEU PRO THR 60H 0.413408 0.82716
114 PHE SER HIS PRO GLN ASN THR 0.412791 0.876712
115 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.412791 0.851351
116 PHE ASN ARG PRO VAL 0.4125 0.849315
117 ALA SER ASN GLU ASN TRP GLU THR MET 0.412121 0.727273
118 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.410714 0.87013
119 ARG PRO MET THR TYR LYS GLY ALA LEU 0.410526 0.8375
120 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.409574 0.818182
121 SER LEU LEU MET TRP ILE THR GLN SER 0.409357 0.717949
122 LEU SER SER PRO VAL THR LYS SER PHE 0.409357 0.821918
123 PRO SER ILE ASP ARG SER THR LYS PRO 0.409091 0.891892
124 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.40884 0.893333
125 TYR PRO LYS ARG ILE ALA 0.408284 0.815789
126 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.408046 0.7875
127 TRP GLU TYR ILE PRO ASN VAL 0.406593 0.818182
128 ARG VAL ALA SER PRO THR SER GLY VAL 0.406061 0.876712
129 ALA PRO ALA TRP LEU PHE GLU ALA 0.404494 0.773333
130 ALA TRP VAL ILE PRO ALA 0.403846 0.733333
131 THR SER THR THR SER VAL ALA SER SER TRP 0.403846 0.712329
132 GLU LEU ASP NRG TRP ALA SER 0.403409 0.777778
133 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.403226 0.805195
134 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.403141 0.794872
135 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.403061 0.7875
136 THR PRO GLN ASP LEU ASN THR MET LEU 0.401198 0.766234
137 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.40113 0.783784
138 1IP CYS PHE SER LYS PRO ARG 0.40113 0.866667
139 ACE ARG THR PRO SEP LEU PRO THR PIP 0.4 0.792683
140 VAL ASP SER LYS ASN THR SER SER TRP 0.4 0.794521
141 MDL 0.4 0.65
142 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.4 0.74359
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TRP PRO THR THR ARG LEU; 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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