Receptor
PDB id Resolution Class Description Source Keywords
6OV7 1.71 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE KCA HOMO SAPIENS PDZ DOMAIN INHIBITOR COMPLEX PEPTIDE BINDING PROTEIN
Ref.: COMPUTATIONAL ANALYSIS OF ENERGY LANDSCAPES REVEALS FEATURES THAT CONTRIBUTE TO BINDING OF INHIBITORS T CFTR-ASSOCIATED LIGAND. J.PHYS.CHEM.B V. 123 10441 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ASN SER ARG TRP GLN VAL THR ARG VAL C:2;
D:3;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.058;
Atoms found LESS than expected: % Diff = 0.151;
 submit data
1146.3 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 VAL THR ARG VAL; Similar ligands found: 115
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 1 1
2 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.695652 0.939394
3 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.683453 0.984615
4 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.633588 0.938462
5 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.597315 0.876712
6 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.582781 0.925373
7 SER ARG TYR TRP ALA ILE ARG THR ARG 0.562914 0.884058
8 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.562092 0.898551
9 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.561538 0.923077
10 ALA SER ASN GLU ASN TRP GLU THR MET 0.546763 0.797101
11 PRO SER ARG TRP 0.530303 0.863636
12 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.525926 0.859375
13 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.522388 0.787879
14 ASP ASN TRP GLN ASN GLY THR SER 0.517483 0.830769
15 ARG ARG ARG GLU THR GLN VAL 0.516393 0.796875
16 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.511905 0.861111
17 ACE TRP ARG VAL PRO 0.510791 0.753425
18 ARG LEU TRP SER 0.507576 0.876923
19 ACE ASN TRP GLU THR PHE 0.507246 0.772727
20 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.503145 0.913043
21 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.5 0.876923
22 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.497076 0.828947
23 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.494253 0.807692
24 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.490196 0.876923
25 THR SER THR THR SER VAL ALA SER SER TRP 0.488889 0.8125
26 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.488889 0.797468
27 MET ASN TRP ASN ILE 0.488 0.712121
28 SER LEU LEU MET TRP ILE THR GLN SER 0.486667 0.785714
29 ASP TRP GLU ILE VAL 0.485075 0.69697
30 SER LEU LEU MET TRP ILE THR GLN ALA 0.483444 0.785714
31 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.482517 0.863636
32 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.480447 0.797468
33 SER LEU LEU MET TRP ILE THR GLN LEU 0.48 0.785714
34 GLN GLU GLU TRP SEP THR VAL MET 0.476821 0.723684
35 THR LYS ASN TYR LYS GLN THR SER VAL 0.472222 0.761194
36 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.470149 0.784615
37 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.468208 0.821918
38 SER LEU LEU MET TRP ILE THR GLN CYS 0.467532 0.785714
39 01W ARG TRP THR DAB MET LEU GLY 0.467066 0.72619
40 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.464968 0.835821
41 GLU THR VAL ARG PHE GLN SER ASP 0.459459 0.828125
42 GLU ALA ASP LYS TRP GLN SER 0.459459 0.815385
43 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.457516 0.746269
44 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.456954 0.850746
45 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.455782 0.848485
46 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.452555 0.769231
47 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.451807 0.852941
48 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.450292 0.821918
49 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.448718 0.772727
50 VAL ASP SER LYS ASN THR SER SER TRP 0.447368 0.876923
51 GLU GLN ASP LYS TRP ALA SER 0.446667 0.815385
52 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.446328 0.815789
53 ALA ARG THR GLU LEU TYR ARG SER LEU 0.445946 0.835821
54 SER LEU LEU MET TRP ILE THR GLN VAL 0.44586 0.771429
55 SAC ARG GLY THR GLN THR GLU 0.445255 0.757576
56 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.445161 0.838235
57 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.443114 0.867647
58 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.443038 0.69863
59 GLU ASP ASN ASP TRP ASN 0.442623 0.703125
60 GLY LEU MET TRP LEU SER TYR PHE VAL 0.442308 0.739726
61 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.440994 0.850746
62 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.438596 0.871429
63 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.438202 0.805556
64 SER SER VAL VAL GLY VAL TRP TYR LEU 0.437909 0.794118
65 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.4375 0.753425
66 ALA THR ARG ASN PHE SER GLY 0.43662 0.815385
67 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.434783 0.742424
68 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.433526 0.84058
69 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.432432 0.76
70 GLU LEU ASP NRG TRP ALA SER 0.43125 0.8
71 PRO ALA TRP ASP GLU THR ASN LEU 0.43125 0.850746
72 ALA ARG THR MLY GLN THR ALA ARG TYR 0.42953 0.733333
73 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.428571 0.819444
74 THR ARG ARG GLU THR GLN LEU 0.428571 0.784615
75 SER ASP TYR GLN ARG LEU 0.426471 0.761194
76 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.424419 0.871429
77 SER SER VAL ILE GLY VAL TRP TYR LEU 0.421384 0.782609
78 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.421053 0.688312
79 ACE GLU TRP TRP TRP 0.420635 0.651515
80 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.420382 0.764706
81 HIS MET THR GLU VAL VAL ARG HIS CYS 0.41875 0.884058
82 ALA ARG THR M3L GLN THR ALA ARG 0.417266 0.68
83 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.417178 0.776316
84 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.417143 0.756757
85 HIS MET THR GLU VAL VAL ARG ARG CYS 0.416667 0.869565
86 ARG ARG GLU VAL HIS THR TYR TYR 0.415094 0.925373
87 GLY ASN PHE LEU GLN SER ARG 0.414966 0.818182
88 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.414894 0.779221
89 ALA GLN PHE SER ALA SER ALA SER ARG 0.414286 0.8125
90 ILE GLN GLN SER ILE GLU ARG ILE 0.413043 0.742424
91 GLU ASN ASP LYS TRP ALA SER 0.411765 0.830769
92 LYS GLN THR SER VAL 0.411765 0.671875
93 MET HIS PRO ALA GLN THR SER GLN TRP 0.410112 0.753247
94 ASP GLU ASP LYS TRP ASP ASP PHE 0.409722 0.727273
95 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.408805 0.833333
96 ARG LYS LYS ARG TYR THR VAL VAL GLY ASN 0.407643 0.808824
97 GLN ARG SER THR SEP THR 0.407143 0.704225
98 ACE TRP HIS THR ALA NH2 NH2 0.407143 0.753846
99 ACE ALA ARG THR GLU VAL TYR NH2 0.406897 0.80303
100 ILE SER PRO ARG THR LEU ASP ALA TRP 0.406593 0.851351
101 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.406417 0.805195
102 PRO SER ARG VAL 0.40625 0.80303
103 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.405797 0.671642
104 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.405797 0.685714
105 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.403846 0.779412
106 ALA ARG THR MLY GLN 0.402985 0.684932
107 THR ASN GLU TYR LYS VAL 0.40146 0.701493
108 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.40146 0.666667
109 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.401361 0.68
110 GLU LEU GLU LYS TRP ALA SER 0.401316 0.80303
111 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.401198 0.925373
112 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.401163 0.797101
113 ALA LEU ASP LYS TRP ALA SER 0.4 0.818182
114 ALA GLN THR ALA ARG ALY SER THR 0.4 0.746269
115 ACE GLU ALA GLN THR ARG LEU 0.4 0.742424
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TRP GLN VAL THR ARG VAL; 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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