Receptor
PDB id Resolution Class Description Source Keywords
3CYY 2.4 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF ZO-1 PDZ2 IN COMPLEX WITH THE CX43 HOMO SAPIENS PROTEIN-LIGAND COMPLEX CELL JUNCTION MEMBRANE PHOSPHOPROTDOMAIN TIGHT JUNCTION GAP JUNCTION TRANSMEMBRANE PEPTIDPROTEIN
Ref.: DOMAIN-SWAPPED DIMERIZATION OF ZO-1 PDZ2 GENERATES AND REGULATORY CONNEXIN43-BINDING SITES EMBO J. V. 27 2113 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG PRO ARG PRO ASP ASP LEU GLU ILE C:1;
D:1;
 Valid;
Valid;
 none;
none;
 Kd = 16.8 uM
1109.23 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CYY 2.4 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF ZO-1 PDZ2 IN COMPLEX WITH THE CX43 HOMO SAPIENS PROTEIN-LIGAND COMPLEX CELL JUNCTION MEMBRANE PHOSPHOPROTDOMAIN TIGHT JUNCTION GAP JUNCTION TRANSMEMBRANE PEPTIDPROTEIN
Ref.: DOMAIN-SWAPPED DIMERIZATION OF ZO-1 PDZ2 GENERATES AND REGULATORY CONNEXIN43-BINDING SITES EMBO J. V. 27 2113 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3CYY Kd = 16.8 uM ARG PRO ARG PRO ASP ASP LEU GLU ILE n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3CYY Kd = 16.8 uM ARG PRO ARG PRO ASP ASP LEU GLU ILE n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3CYY Kd = 16.8 uM ARG PRO ARG PRO ASP ASP LEU GLU ILE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARG PRO ARG PRO ASP ASP LEU GLU ILE; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG PRO ARG PRO ASP ASP LEU GLU ILE 1 1
2 LEU PRO PRO GLU GLU ARG LEU ILE 0.586466 0.968254
3 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.574468 0.910448
4 ARG PRO LYS ARG ILE ALA 0.568182 0.936508
5 ARG PRO LYS PRO LEU VAL ASP PRO 0.550388 0.920635
6 ASN ARG PRO ILE LEU SER LEU 0.532847 0.897059
7 LYS PRO VAL LEU ARG THR ALA 0.528571 0.880597
8 SER ALA PRO ASP THR ARG PRO ALA 0.521429 0.869565
9 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.51049 0.909091
10 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.509804 0.925373
11 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.503067 0.873239
12 GLU LEU PRO LEU VAL LYS ILE 0.496403 0.857143
13 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.49359 0.939394
14 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.493151 0.869565
15 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.488 0.761905
16 LEU PRO PHE ASP ARG THR THR ILE MET 0.4875 0.849315
17 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.486486 0.953125
18 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.484076 0.859155
19 ACE GLN GLU ARG GLU VAL PRO CYS 0.482014 0.892308
20 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.480769 0.909091
21 SER HIS PRO ARG PRO ILE ARG VAL 0.480263 0.885714
22 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.48 0.857143
23 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.478788 0.882353
24 ALA MET ALA PRO ARG THR LEU LEU LEU 0.472603 0.819444
25 PHE ASN ARG PRO VAL 0.468085 0.865672
26 ACE SER LEU ARG PRO ALA PRO LPD 0.468085 0.882353
27 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.467949 0.830769
28 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.467532 0.938462
29 SER PRO LYS ARG ILE ALA 0.467153 0.878788
30 DPN PRO DAR ILE NH2 0.466667 0.846154
31 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.466216 0.910448
32 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.464789 0.791045
33 SER PRO LEU ASP SER LEU TRP TRP ILE 0.464516 0.780822
34 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.464286 0.80597
35 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.462585 0.9375
36 LEU ASP PRO ARG 0.462121 0.936508
37 TYR PRO LYS ARG ILE ALA 0.46 0.855072
38 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.459627 0.84507
39 ILE SER PRO ARG THR LEU ASP ALA TRP 0.457143 0.863014
40 ARG PRO PRO LYS PRO ARG PRO ARG 0.456522 0.84127
41 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.455882 0.890625
42 ALA PHE ARG ILE PRO LEU THR ARG 0.455128 0.884058
43 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.453333 0.888889
44 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.453333 0.73913
45 VAL PRO LEU ARG PRO MET THR TYR 0.45283 0.813333
46 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.452055 0.882353
47 LEU PRO PHE GLU ARG ALA THR ILE MET 0.449704 0.835616
48 ASP LEU THR ARG PRO 0.448529 0.895522
49 DPN PRO DAR DTH NH2 0.445255 0.782609
50 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.444444 0.910448
51 ALA PRO ASP THR ARG PRO ALA PRO 0.443662 0.882353
52 5JP PRO LYS ARG ILE ALA 0.443662 0.852941
53 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.442529 0.805195
54 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.442177 0.852941
55 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.441176 0.857143
56 ARG SER ALA SEP GLU PRO SER LEU 0.43949 0.835616
57 ARG THR PRO SEP LEU PRO THR 49F 0.439189 0.821918
58 ARG THR PRO SEP LEU PRO THR 0.439189 0.821918
59 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.439189 0.882353
60 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.438849 0.920635
61 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.438272 0.848485
62 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.4375 0.869565
63 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.4375 0.885714
64 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.436242 0.893939
65 ARG ARG ARG GLU ARG SER PRO THR ARG 0.436242 0.852941
66 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.434524 0.837838
67 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.433962 0.884058
68 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.432584 0.815789
69 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.432584 0.826667
70 ARG GLU ARG SER PRO THR ARG 0.431818 0.863636
71 PRO SER ILE ASP ARG SER THR LYS PRO 0.43125 0.911765
72 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.430939 0.794872
73 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.430657 0.716418
74 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.430303 0.842857
75 LEU PRO PHE GLU ARG ALA THR VAL MET 0.429412 0.821918
76 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.428571 0.835616
77 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.428571 0.780822
78 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.428571 0.835821
79 SER ARG ASP HIS SER ARG THR PRO MET 0.428571 0.813333
80 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.426966 0.871429
81 PRO VAL LYS ARG ARG LEU ASP LEU GLU 0.426667 0.873016
82 VAL LEU CIR ASP ASP LEU LEU GLU ALA 0.426357 0.703125
83 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.424837 0.676056
84 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.424837 0.810811
85 PHE GLU ASP LEU ARG VAL SER SER PHE 0.424837 0.676056
86 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.424658 0.676056
87 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.424419 0.871429
88 THR PRO GLN ASP LEU ASN THR MET LEU 0.423841 0.75
89 SER MET PRO GLU LEU SER PRO VAL LEU 0.423611 0.788732
90 ALA ARG LYS ILE ASP ASN LEU ASP 0.423611 0.784615
91 3BY PRO LYS ARG ILE ALA 0.422819 0.895522
92 ARG ARG ALA SEP ALA PRO LEU PRO 0.422078 0.833333
93 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.421687 0.859155
94 GLU PRO GLY GLY SER ARG 0.421429 0.835821
95 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.420382 0.84507
96 LEU PRO GLY GLU GLU ASP LEU PRO GLY 0.41958 0.888889
97 SER LEU ILE PRO TPO PRO ASP LYS 0.419355 0.783784
98 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.419355 0.78481
99 GLU ARG THR ILE PRO ILE THR ARG GLU 0.417808 0.880597
100 ARG PRO MET THR PHE LYS GLY ALA LEU 0.417143 0.810811
101 ARG PRO MET THR TYR LYS GLY ALA LEU 0.414773 0.802632
102 PRO PRO LYS ARG ILE ALA 0.413333 0.936508
103 ACE ARG THR PRO SEP LEU PRO THR PIP 0.412903 0.779221
104 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.412903 0.880597
105 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.412698 0.78481
106 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.411429 0.885714
107 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.411392 0.782609
108 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.411392 0.782609
109 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.411348 0.84375
110 GLU PRO VAL GLU THR THR ASP TYR 0.410596 0.746479
111 DPN PRO ARG 0.409091 0.8
112 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.409091 0.789474
113 ARG SER LEU SEP ALA PRO GLY ASN 0.407895 0.797297
114 ILE GLN GLN SER ILE GLU ARG ILE 0.405797 0.701493
115 ALA ARG MLZ SER ALA PRO ALA THR 0.405229 0.819444
116 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.404908 0.859155
117 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.404624 0.794872
118 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.403846 0.710145
119 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.403727 0.869565
120 MET CYS PRO ARG MET THR ALA VAL MET 0.403727 0.84507
121 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.403727 0.924242
122 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.403614 0.867647
123 LEU PRO PHE ASP LYS THR THR ILE MET 0.403614 0.767123
124 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.403315 0.826667
125 LYS PRO SEP GLN GLU LEU 0.402878 0.75
126 SER ARG LYS ILE ASP ASN LEU ASP 0.402685 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG PRO ARG PRO ASP ASP LEU GLU 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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