Receptor
PDB id Resolution Class Description Source Keywords
4K6Y 1.48 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA (ANSRWQTSII) HOMO SAPIENS PDZ DOMAIN CAL PIST FIG PDZ-PEPTIDE COMPLEX CFTR ASSOCILIGAND PEPTIDE BINDING PROTEIN-PROTEIN BINDING COMPLEX
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 TRP GLN THR SER ILE ILE C:3;
D:1;
 Valid;
Valid;
 none;
none;
 Ki = 14.8 uM
1176.32 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 TRP GLN THR SER ILE ILE; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP GLN THR SER ILE ILE 1 1
2 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.771429 0.954545
3 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.756944 0.926471
4 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.695652 0.939394
5 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.636364 0.84
6 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.636364 0.853333
7 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.632258 0.954545
8 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.630952 0.831169
9 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.612717 0.820513
10 ALA SER ASN GLU ASN TRP GLU THR MET 0.612676 0.823529
11 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.611429 0.820513
12 SER ARG TYR TRP ALA ILE ARG THR ARG 0.602564 0.911765
13 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.595588 0.893939
14 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.583333 0.909091
15 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.5625 0.833333
16 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.561728 0.913043
17 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.554878 0.867647
18 ASP ASN TRP GLN ASN GLY THR SER 0.550336 0.830769
19 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.54902 0.794521
20 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.546099 0.815385
21 SER LEU LEU MET TRP ILE THR GLN SER 0.538961 0.811594
22 SER LEU LEU MET TRP ILE THR GLN LEU 0.532468 0.811594
23 SER LEU LEU MET TRP ILE THR GLN CYS 0.528662 0.811594
24 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.52795 0.878788
25 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.526946 0.880597
26 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.526012 0.819444
27 SER LEU LEU MET TRP ILE THR GLN ALA 0.525641 0.811594
28 ILE GLN GLN SER ILE GLU ARG ILE 0.525547 0.769231
29 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.525 0.863636
30 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.522727 0.835616
31 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.521472 0.773333
32 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.517241 0.830769
33 ASP TRP GLU ILE VAL 0.510638 0.723077
34 ACE ASN TRP GLU THR PHE 0.510204 0.772727
35 MET ASN TRP ASN ILE 0.503759 0.765625
36 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.5 0.851351
37 ARG LEU TRP SER 0.5 0.876923
38 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.497207 0.797297
39 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.496855 0.787879
40 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.496689 0.835821
41 VAL ASP SER LYS ASN THR SER SER TRP 0.490446 0.848485
42 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.488636 0.797297
43 SER LEU LEU MET TRP ILE THR GLN VAL 0.487654 0.797101
44 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.484663 0.820895
45 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.484043 0.76
46 ALA THR ARG ASN PHE SER GLY 0.482993 0.815385
47 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.481481 0.850746
48 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.475904 0.824324
49 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.47561 0.820895
50 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.471698 0.823529
51 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.470968 0.848485
52 ALA ARG THR GLU LEU TYR ARG SER LEU 0.470968 0.808824
53 PRO SER ARG TRP 0.469388 0.835821
54 GLU ALA ASP LYS TRP GLN SER 0.464968 0.787879
55 ARG ARG ARG GLU THR GLN VAL 0.463235 0.742424
56 THR SER THR THR SER VAL ALA SER SER TRP 0.462585 0.784615
57 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.460123 0.811594
58 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.455056 0.898551
59 GLU GLN ASP LYS TRP ALA SER 0.45283 0.787879
60 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.451087 0.72973
61 THR LYS ASN TYR LYS GLN THR SER VAL 0.448718 0.710145
62 01W ARG TRP THR DAB MET LEU GLY 0.446927 0.705882
63 GLU ASN ASP LYS TRP ALA SER 0.446541 0.830769
64 PRO ALA TRP ASP GLU THR ASN LEU 0.446429 0.823529
65 ACE TRP ARG VAL PRO 0.445161 0.706667
66 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.444444 0.898551
67 ALA SER ASN GLU ASN ILE GLU THR MET 0.441379 0.691176
68 SER PRO LEU ASP SER LEU TRP TRP ILE 0.440476 0.746667
69 GLU LEU ASP NRG TRP ALA SER 0.43787 0.8
70 SER SER VAL ILE GLY VAL TRP TYR LEU 0.437126 0.808824
71 MET LEU ILE TYR SER MET TRP GLY LYS 0.436464 0.746667
72 ILE SER PRO ARG THR LEU ASP ALA TRP 0.43617 0.851351
73 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.435897 0.802632
74 ALA ILE PHE GLN SER SER MET THR LYS 0.433962 0.7
75 MET HIS PRO ALA GLN THR SER GLN TRP 0.432432 0.753247
76 ALA GLN PHE SER ALA SER ALA SER ARG 0.432432 0.8125
77 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.428571 0.772727
78 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.427711 0.720588
79 ALA LEU ASP LYS TRP ALA SER 0.426752 0.818182
80 GLN ARG SER THR SEP THR 0.425676 0.704225
81 ALA ARG THR M3L GLN THR ALA ARG 0.425676 0.657895
82 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.42515 0.833333
83 ALA LEU ASP LYS TRP ASP 0.423841 0.772727
84 GLY ASN PHE LEU GLN SER ARG 0.423077 0.818182
85 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.420765 0.794521
86 ALA SER ASN GLU HIS MET GLU THR MET 0.420382 0.782609
87 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.42 0.716418
88 SER SER VAL VAL GLY VAL TRP TYR LEU 0.418182 0.794118
89 SER SER ILE GLU PHE ALA ARG LEU 0.417178 0.830769
90 THR ARG ARG GLU THR GLN LEU 0.416667 0.757576
91 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.416149 0.767123
92 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.416107 0.757576
93 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.414966 0.685714
94 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.41358 0.657895
95 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.412791 0.835821
96 ALA ARG THR MLY GLN 0.412587 0.662162
97 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.411765 0.820895
98 GLU THR VAL ARG PHE GLN SER ASP 0.411043 0.8
99 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.410959 0.644737
100 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.410714 0.791045
101 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.410256 0.657895
102 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.409091 0.865672
103 GLU ALA GLN THR ARG LEU 0.406667 0.753846
104 ARG PHE PRO LEU THR PHE GLY TRP 0.406417 0.8
105 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.40625 0.756757
106 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.406091 0.782051
107 ACE ASP LEU GLN THR SER ILE 0.405594 0.666667
108 ALA ARG THR MLY GLN THR ALA ARG LYS 0.405405 0.648649
109 ARG ABA PHE ILE PHE ALA ASN ILE 0.405063 0.8
110 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.40411 0.644737
111 ALA ARG THR ALY GLN THR ALA 0.40411 0.705882
112 ALA ARG THR LYS GLN THR ALA ARG LYS 0.403974 0.727273
113 SAC ARG GLY THR GLN THR GLU 0.403974 0.757576
114 THR ILE MET MET GLN ARG GLY 0.402685 0.714286
115 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.402597 0.7
116 GLN GLU GLU TRP SEP THR VAL MET 0.402367 0.723684
117 ASP TRP ASN 0.40146 0.703125
118 ALA ARG LYS ILE ASP ASN LEU ASP 0.401274 0.746269
119 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.401099 0.771429
120 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.401015 0.802632
121 GLU LEU ASP LYS TRP ALA ASN 0.4 0.80303
122 LYS GLN THR SER VAL 0.4 0.646154
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TRP GLN 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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