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
872.035 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 VAL PRO THR SER ILE ILE; Similar ligands found: 95
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 LEU PRO THR SER ILE ILE 0.710744 1
3 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.695312 0.941176
4 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.679105 0.888889
5 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.646617 0.914286
6 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.628571 0.914286
7 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.619718 0.927536
8 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.558824 0.940298
9 GLU ARG THR ILE PRO ILE THR ARG GLU 0.541985 0.939394
10 ARG VAL ALA SER PRO THR SER GLY VAL 0.518248 0.954545
11 ARG ARG ARG GLU ARG SER PRO THR ARG 0.514493 0.910448
12 ARG PRO LYS ARG ILE ALA 0.507463 0.878788
13 ASN ARG PRO ILE LEU SER LEU 0.507353 0.955224
14 LYS PRO VAL LEU ARG THR ALA 0.503597 0.939394
15 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.497006 0.842105
16 SER HIS PRO ARG PRO ILE ARG VAL 0.496599 0.914286
17 PRO SER ILE ASP ARG SER THR LYS PRO 0.493333 0.941176
18 ARG VAL ALA SEP PRO THR SER GLY VAL 0.489796 0.875
19 ALA ARG MLZ SER ALA PRO ALA THR 0.489362 0.9
20 ACE GLN GLU ARG GLU VAL PRO CYS 0.488889 0.811594
21 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.488722 0.75
22 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.487179 0.864865
23 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.48538 0.820513
24 SER VAL PRO ILE 0.473684 0.876923
25 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.471591 0.810127
26 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.470588 0.828947
27 ALA PHE ARG ILE PRO LEU THR ARG 0.470199 0.941176
28 ALA MET ALA PRO ARG THR LEU LEU LEU 0.468531 0.873239
29 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.467105 0.941176
30 TYR PRO LYS ARG ILE ALA 0.465753 0.830986
31 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.463687 0.810127
32 ALA PRO ASP THR ARG PRO ALA PRO 0.459854 0.884058
33 SER ALA PRO ASP THR ARG PRO ALA 0.454545 0.898551
34 ALA ALA ARG KCR SER ALA PRO ALA 0.452703 0.882353
35 ALA VAL PRO ILE 0.451327 0.769231
36 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.450331 0.875
37 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.44898 0.863014
38 PRO PRO LYS ARG ILE ALA 0.447552 0.850746
39 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.445946 0.802817
40 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.445783 0.875
41 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.445205 0.926471
42 SER SER GLY LYS VAL PRO LEU 0.444444 0.835821
43 ASN LEU VAL PRO SER VAL ALA THR VAL 0.442857 0.865672
44 ILE GLN GLN SER ILE GLU ARG ILE 0.442748 0.731343
45 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.441379 0.924242
46 SER PRO LYS ARG ILE ALA 0.441176 0.909091
47 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.439189 0.882353
48 5JP PRO LYS ARG ILE ALA 0.438849 0.882353
49 ILE THR ASP GLN VAL PRO PHE SER VAL 0.43871 0.867647
50 LEU PRO PHE ASP ARG THR THR ILE MET 0.438272 0.876712
51 THR PRO ARG ARG SER MLZ SER ALA 0.437956 0.885714
52 3BY PRO LYS ARG ILE ALA 0.4375 0.816901
53 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.437086 0.805556
54 ACE ARG THR PRO SEP LEU PRO THR PIP 0.436242 0.805195
55 MET CYS PRO ARG MET THR ALA VAL MET 0.435065 0.9
56 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.435065 0.855072
57 ASN LEU VAL PRO THR VAL ALA THR VAL 0.434783 0.835821
58 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.434783 0.898551
59 SER SER GLY LYS VAL PRO LEU SER 0.434783 0.850746
60 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.434426 0.772727
61 SER ARG ASP HIS SER ARG THR PRO MET 0.432927 0.84
62 LEU PRO PRO GLU GLU ARG LEU ILE 0.430556 0.852941
63 DPN PRO DAR DTH NH2 0.42963 0.865672
64 ACE TRP ARG VAL PRO 0.426573 0.767123
65 PRO SER ARG VAL 0.42623 0.846154
66 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.425806 0.786667
67 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.425 0.830986
68 ACE ALA ALA ARG LBZ SER ALA PRO ALA 0.422078 0.869565
69 VAL MET ALA PRO ARG THR LEU PHE LEU 0.419753 0.849315
70 ARG THR PHE SER PRO THR TYR GLY LEU 0.419753 0.876712
71 DPN PRO DAR ILE NH2 0.419118 0.820895
72 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.416667 0.84507
73 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.416149 0.767123
74 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.415584 0.842857
75 SER TYR SER PRO THR SEP PRO SER 0.415385 0.753425
76 PHE ASN ARG PRO VAL 0.412587 0.84058
77 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.4125 0.828571
78 ALA VAL PRO ILE ALA GLN 0.412214 0.772727
79 LEU PRO PHE GLU ARG ALA THR ILE MET 0.411765 0.863014
80 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.411348 0.835821
81 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.408163 0.835821
82 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.407643 0.824324
83 SER SER TYR ARG ARG PRO VAL GLY ILE 0.40625 0.888889
84 ARG THR PRO SEP LEU PRO THR 0.405405 0.849315
85 ARG THR PRO SEP LEU PRO THR 49F 0.405405 0.849315
86 TYR TYR SER ILE ILE PRO HIS SER ILE 0.403846 0.786667
87 VAL PRO LEU ARG PRO MET THR TYR 0.403727 0.84
88 ASN LEU VAL PRO MET VAL ALA THR VAL 0.402685 0.788732
89 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.402597 0.805556
90 HIS SER ILE THR TYR LEU LEU PRO VAL 0.402439 0.810811
91 ILE PRO ILE 0.401786 0.738462
92 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.401274 0.802817
93 DTY ILE ARG LEU LPD 0.4 0.842857
94 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.4 0.820895
95 PRO THR PRO SER ALA PRO VAL PRO LEU 0.4 0.852941
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG VAL PRO 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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