Receptor
PDB id Resolution Class Description Source Keywords
4JOG 1.47 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE V-I (ANSRVPTSII) HOMO SAPIENS PDZ CFTR ASSOCIATED LIGAND CAL PIST FIG PDZ-PEPTIDE COMPEPTIDE 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
GOL A:401;
B:401;
A:402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG VAL PRO THR SER ILE ILE D:3;
C:3;
Valid;
Valid;
none;
none;
Ki = 190 uM
873.043 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: ALA ASN SER ARG VAL PRO THR SER ILE ILE; Similar ligands found: 120
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG VAL PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.712 0.941176
3 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.674074 0.888889
4 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.654412 0.914286
5 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.646018 0.892308
6 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.633094 0.927536
7 GLU ARG THR ILE PRO ILE THR ARG GLU 0.581395 0.940298
8 SER PRO LYS ARG ILE ALA 0.571429 0.924242
9 SER VAL PRO ILE 0.570093 0.830769
10 SER HIS PRO ARG PRO ILE ARG VAL 0.568345 0.914286
11 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.56391 0.940298
12 CYS THR PRO SER ARG 0.544715 0.924242
13 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.539474 0.864865
14 ASN ARG PRO ILE LEU SER LEU 0.533835 0.955224
15 5JP PRO LYS ARG ILE ALA 0.530303 0.897059
16 ARG PRO LYS ARG ILE ALA 0.527132 0.878788
17 ARG VAL ALA SER PRO THR SER GLY VAL 0.522059 0.954545
18 ARG ARG ARG GLU ARG SER PRO THR ARG 0.518519 0.910448
19 LYS PRO VAL LEU ARG THR ALA 0.511111 0.939394
20 SER ALA PRO ASP THR ARG PRO ALA 0.507353 0.898551
21 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.503401 0.941176
22 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.497006 0.820513
23 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.496552 0.777778
24 ARG VAL ALA SEP PRO THR SER GLY VAL 0.493151 0.875
25 SER ARG ASP HIS SER ARG THR PRO MET 0.490323 0.84
26 TYR PRO LYS ARG ILE ALA 0.485915 0.830986
27 PRO SER ILE ASP ARG SER THR LYS PRO 0.483221 0.941176
28 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.482759 0.875
29 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.482759 0.784615
30 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.482558 0.810127
31 ALA VAL PRO ILE 0.481818 0.738462
32 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.48 0.743243
33 ACE GLN GLU ARG GLU VAL PRO CYS 0.478261 0.811594
34 ALA MET ALA PRO ARG THR LEU LEU LEU 0.475177 0.873239
35 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.474286 0.810127
36 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.472973 0.849315
37 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.472973 0.925373
38 ALA ALA ARG KCR SER ALA PRO ALA 0.472222 0.882353
39 SER SER TYR ARG ARG PRO VAL GLY ILE 0.470588 0.888889
40 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.466258 0.875
41 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.466216 0.863014
42 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.465116 0.852941
43 ALA PRO ASP THR ARG PRO ALA PRO 0.463235 0.884058
44 ILE THR ASP GLN VAL PRO PHE SER VAL 0.460526 0.867647
45 ASN LEU VAL PRO THR VAL ALA THR VAL 0.459259 0.835821
46 ASN LEU VAL PRO SER VAL ALA THR VAL 0.456522 0.865672
47 PRO PRO LYS ARG ILE ALA 0.456522 0.850746
48 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.456522 0.954545
49 SER SER GLY LYS VAL PRO LEU SER 0.455224 0.835821
50 ALA ARG MLZ SER ALA PRO ALA THR 0.453237 0.871429
51 LEU PRO PHE ASP ARG THR THR ILE MET 0.45283 0.876712
52 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.452055 0.802817
53 ALA PRO ASP THR ARG PRO 0.451852 0.884058
54 DPN PRO DAR DTH NH2 0.450382 0.850746
55 DPN PRO DAR ILE NH2 0.450382 0.820895
56 SER SER GLY LYS VAL PRO LEU 0.450382 0.820895
57 3BY PRO LYS ARG ILE ALA 0.45 0.816901
58 GLU LEU PRO LEU VAL LYS ILE 0.448529 0.746269
59 ASP ARG VAL TYR ILE HIS PRO PHE 0.446429 0.802632
60 ILE GLN GLN SER ILE GLU ARG ILE 0.446154 0.731343
61 THR PRO ARG ARG SER MLZ SER ALA 0.445255 0.885714
62 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.442177 0.882353
63 ALA VAL PRO ILE ALA GLN 0.440945 0.772727
64 TYR TYR SER ILE ILE PRO HIS SER ILE 0.440789 0.773333
65 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.440789 0.773333
66 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.440559 0.924242
67 HIS SER ILE THR TYR LEU LEU PRO VAL 0.440252 0.797297
68 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.440252 0.830986
69 SER GLU CYS THR THR PRO CYS 0.439394 0.820895
70 ACE ARG THR PRO SEP LEU PRO THR PIP 0.439189 0.805195
71 PHE ASN ARG PRO VAL 0.437956 0.84058
72 PHE ASN PHE PRO GLN ILE THR 0.4375 0.788732
73 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.436709 0.898551
74 DTY ILE ARG LEU LPD 0.43662 0.842857
75 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.435583 0.927536
76 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.434783 0.835821
77 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.434426 0.757576
78 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.433333 0.805556
79 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.432258 0.763889
80 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.430556 0.835821
81 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.430464 0.84507
82 VAL MET ALA PRO ARG THR LEU PHE LEU 0.427673 0.849315
83 LEU PRO PHE GLU ARG ALA THR ILE MET 0.422619 0.863014
84 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.42236 0.773333
85 GLN ALA SER TPO PRO ARG NIT 0.42236 0.72619
86 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.422222 0.771429
87 ASN LEU VAL PRO MET VAL ALA THR VAL 0.421769 0.788732
88 LYS ARG ARG ARG HIS PRO SER GLY 0.421769 0.816901
89 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.420382 0.828571
90 LEU PRO PRO GLU GLU ARG LEU ILE 0.41958 0.852941
91 ACE TRP ARG VAL PRO 0.41958 0.767123
92 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.418605 0.828947
93 GLN ARG SER THR SEP THR 0.416667 0.694444
94 LYS LEU THR PRO LEU CYS VAL THR LEU 0.415493 0.835821
95 SER TYR SER PRO THR SEP PRO SER 0.415385 0.739726
96 ARG THR PRO SEP LEU PRO THR 0.414966 0.849315
97 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.414201 0.849315
98 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.413793 0.75
99 ARG ARG ALA SEP ALA PRO LEU PRO 0.413333 0.810811
100 LEU SER SER PRO VAL THR LYS SER PHE 0.413333 0.838235
101 SER ASP ILE LEU PHE PRO ALA ASP SER 0.412162 0.838235
102 GLU PRO GLY GLY SER ARG 0.411765 0.865672
103 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.411765 0.826667
104 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.410448 0.898551
105 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.408046 0.831169
106 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.406897 0.802817
107 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.405797 0.820895
108 SER SER ILE GLU PHE ALA ARG LEU 0.405405 0.764706
109 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.405229 0.805556
110 SER THR CYS PRO ALA ALA 0.403226 0.818182
111 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.402235 0.818182
112 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.401786 0.606061
113 THR LYS PRO ARG 0.401639 0.787879
114 PRO THR PRO SER ALA PRO VAL PRO LEU 0.40146 0.838235
115 LYS ARG ARG ARG HIS PRO SER 0.401361 0.8
116 SER LEU ILE PRO TPO PRO ASP LYS 0.401316 0.797297
117 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.4 0.805556
118 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.4 0.838235
119 VAL PRO LEU ARG PRO MET THR TYR 0.4 0.84
120 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.4 0.742424
Similar Binding Sites (Proteins are less than 50% similar to leader)
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