Receptor
PDB id Resolution Class Description Source Keywords
4JOP 1.8 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ BOUND TO HPV16 E6 ONCOPROTE TERMINAL PEPTIDE (TRRETQL) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL FIG PIST HUMAN PAPILLOMATYPE 16 HPV16 E6 ONCOPROTEIN PEPTIDE BINDING PROTEIN
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
THR ARG ARG GLU THR GLN LEU C:4;
D:4;
Valid;
Valid;
none;
none;
submit data
904.017 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 (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 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 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
9 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
10 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
11 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
12 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
13 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
14 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
15 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
16 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
17 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
18 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
19 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
20 4NMS Kd = 27.9 uM ALA ASN SER ARG TRP PRO THR SER 2KK ILE n/a n/a
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
9 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
10 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
11 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
12 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
13 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
14 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
15 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
16 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
17 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
18 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
19 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
20 4NMS Kd = 27.9 uM ALA ASN SER ARG TRP PRO THR SER 2KK ILE n/a n/a
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 4JOG Ki = 190 uM ALA ASN SER ARG VAL PRO THR SER ILE ILE n/a n/a
9 4K72 - ALA ASN SER ARG VAL GLN ASP SER ILE ILE n/a n/a
10 4NMO Kd = 39.5 uM ALA ASN SER ARG TRP PRO THR SER ALY ILE n/a n/a
11 4JOK Ki = 85.3 uM ALA ASN SER ARG TYR PRO THR SER ILE ILE n/a n/a
12 4K75 Ki = 56.2 uM ALA ASN SER ARG TRP GLN ASP THR ARG LEU n/a n/a
13 4JOP - THR ARG ARG GLU THR GLN LEU n/a n/a
14 4JOH Ki = 450 uM ALA ASN SER ARG HIS PRO THR SER ILE ILE n/a n/a
15 4NMP Kd = 122 uM ALA ASN SER ARG TRP PRO ALY SER ILE ILE n/a n/a
16 4NMQ Kd = 64.6 uM ALA ASN SER ARG TRP ALY THR SER ILE ILE n/a n/a
17 4NMR Kd = 298 uM ALA ASN SER ARG ALY PRO THR SER ILE ILE n/a n/a
18 4NMV Kd = 20 uM ALA ASN SER ARG TRP PRO THR SER 2KP ILE n/a n/a
19 4JOF Ki = 68 uM ALA ASN SER ARG LEU PRO THR SER ILE ILE n/a n/a
20 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: THR ARG ARG GLU THR GLN LEU; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 THR ARG ARG GLU THR GLN LEU 1 1
2 GLU ALA GLN THR ARG LEU 0.734043 0.961538
3 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.690722 1
4 ARG ARG ARG GLU THR GLN VAL 0.612903 0.942308
5 ALA ARG THR GLU LEU TYR ARG SER LEU 0.587719 0.881356
6 ILE GLN GLN SER ILE GLU ARG ILE 0.576923 0.907407
7 ALA ARG THR MLY GLN 0.565657 0.85
8 ALA ARG THR ALY GLN THR ALA 0.553398 0.890909
9 ALA ARG THR M3L GLN THR ALA ARG 0.551402 0.83871
10 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.551402 0.943396
11 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.544715 0.825397
12 SER ASP TYR GLN ARG LEU 0.537736 0.827586
13 ALA ARG THR MLY GLN THR ALA 0.533333 0.85
14 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.533333 0.822581
15 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.533333 0.822581
16 ALA ARG THR M3L GLN THR ALA 0.533333 0.822581
17 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.533333 0.85
18 THR ILE MET MET GLN ARG GLY 0.53271 0.862069
19 ASP GLU THR ASN LEU 0.53125 0.759259
20 ALA ARG THR M3L GLN THR ALA ARG LYS 0.528302 0.822581
21 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.528302 0.859649
22 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.526786 0.894737
23 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.523364 0.924528
24 ALA ARG THR LYS GLN THR ALA ARG 0.518519 0.924528
25 ALA ARG THR LYS GLN THR ALA ARG LYS 0.518519 0.924528
26 SER GLU ILE GLU PHE ALA ARG LEU 0.508333 0.859649
27 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.504348 0.83871
28 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.5 0.851852
29 ALA ARG THR MLY GLN THR ALA ARG LYS 0.495575 0.85
30 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.495146 0.886792
31 SER GLU LEU GLU ILE LYS ARG TYR 0.491803 0.836066
32 LEU LYS THR LYS LEU LEU 0.489583 0.792453
33 SAC ARG GLY THR GLN THR GLU 0.486726 0.890909
34 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.485437 0.925926
35 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.485149 0.886792
36 SER SER ILE GLU PHE ALA ARG LEU 0.483871 0.877193
37 ALA ARG THR MLY GLN THR ALA ARG TYR 0.483607 0.787879
38 ACE CSO ARG ALA THR LYS MET LEU 0.483333 0.8125
39 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.481132 0.833333
40 ACE ALA ARG THR GLU VAL TYR NH2 0.478261 0.844828
41 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.47619 0.925926
42 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.47619 0.847458
43 GLU ARG THR ILE PRO ILE THR ARG GLU 0.47541 0.772727
44 ASN ARG LEU LEU LEU THR GLY 0.474747 0.943396
45 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.472 0.772727
46 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.469027 0.844828
47 ALA ALA LEU THR ARG ALA 0.466667 0.923077
48 GLN ARG SER THR SEP THR 0.455357 0.816667
49 LYS THR LYS LEU LEU 0.453608 0.792453
50 GLU THR VAL ARG PHE GLN SER ASP 0.449612 0.892857
51 GLU LEU LYS TPO GLU ARG TYR 0.448819 0.772727
52 THR PHE GLN ALA PSA LEU ARG GLU 0.448529 0.864407
53 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.447619 0.859649
54 ALA GLN THR ALA ARG ALY SER THR 0.445378 0.875
55 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.444444 0.822581
56 ALA PRO ALA LEU ARG VAL VAL LYS 0.442308 0.849057
57 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.442029 0.681818
58 MET ABA LEU ARG MET THR ALA VAL MET 0.441667 0.877193
59 ALA 2MR THR MLY GLN THR ALA ALA 0.441667 0.866667
60 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.440298 0.769231
61 LYS LEU VAL GLN LEU LEU THR THR THR 0.439252 0.830189
62 ARG GLU ASP GLN GLU THR ALA VAL 0.439252 0.788462
63 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.439252 0.666667
64 ASN ARG LEU MET LEU THR GLY 0.438596 0.894737
65 GLN ARG ALA THR LYS MET NH2 0.438596 0.859649
66 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.438462 0.819672
67 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.4375 0.772727
68 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.43609 0.71831
69 LEU GLU LYS ALA ARG GLY SER THR TYR 0.434783 0.852459
70 GLU ALA THR GLN LEU MET ASN 0.433628 0.75
71 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.433333 0.803571
72 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.433333 0.803571
73 MET CYS LEU ARG MET THR ALA VAL MET 0.430894 0.910714
74 PRO LEU GLU PSA ARG LEU 0.427481 0.836066
75 THR PHE LYS LYS THR ASN 0.427273 0.754386
76 LYS GLN THR SER VAL 0.427083 0.792453
77 ALA MET ALA PRO ARG THR LEU LEU LEU 0.426357 0.714286
78 THR TYR LYS PHE PHE GLU GLN 0.426087 0.672131
79 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.426087 0.672131
80 ALA GLU THR PHE 0.425743 0.672727
81 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.425197 0.822581
82 ACE ALA ARG THR LYS GLN 0.424528 0.886792
83 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.424 0.741935
84 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.422222 0.822581
85 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.421053 0.851852
86 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.42069 0.728571
87 ACE GLN THR ALA ARG KCR SER THR 0.420635 0.875
88 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.419847 0.813559
89 ARG ASP ARG ALA ALA LYS LEU 0.417476 0.849057
90 MET CYS LEU ARG NLE THR ALA VAL MET 0.417323 0.894737
91 ACE GLN GLU ARG GLU VAL PRO CYS 0.417323 0.671642
92 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.417266 0.761194
93 LYS GLN THR ALA ARG M3L SER THR GLY 0.415254 0.809524
94 GLY GLY ARG LYS LYS TYR LYS LEU 0.415254 0.8
95 GLY GLY LYS LYS LYS TYR ARG LEU 0.415254 0.8
96 GLY GLY LYS LYS ARG TYR LYS LEU 0.415254 0.8
97 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.414634 0.706897
98 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.414634 0.785714
99 LEU PRO PHE GLU ARG ALA THR ILE MET 0.414474 0.708333
100 ARG GLU ARG SER PRO THR ARG 0.414414 0.69697
101 VAL THR THR ASP ILE GLN VAL LYS VAL 0.413793 0.814815
102 LEU PRO PHE GLU ARG ALA THR VAL MET 0.413333 0.71831
103 VAL ALA ARG SER 0.412371 0.849057
104 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.410853 0.683333
105 VAL MET ALA PRO ARG THR LEU PHE LEU 0.409722 0.694444
106 ARG GLY TYR VAL TYR GLN GLY LEU 0.409449 0.770492
107 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.409449 0.809524
108 ALA SER ASN GLU ASN MET GLU THR MET 0.409091 0.728814
109 SER SER ARG LYS GLU TYR TYR ALA 0.408696 0.754098
110 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.408602 0.769231
111 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.408333 0.789474
112 SER ARG LYS ILE ASP ASN LEU ASP 0.408 0.894737
113 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.407407 0.714286
114 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.407143 0.71875
115 ALA THR VAL ARG THR TYR SER CYS 0.406504 0.816667
116 ASN SER THR LEU GLN 0.403846 0.777778
117 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.403101 0.737705
118 ALA SER ASN GLU ASN ILE GLU THR MET 0.401709 0.716667
119 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.4 0.734375
120 ARG ARG ALA THR LYS MET NH2 0.4 0.859649
121 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.4 0.8
122 PRO THR SER SER GLU GLN ILE 0.4 0.721311
Similar Binding Sites (Proteins are less than 50% similar to leader)
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