Receptor
PDB id Resolution Class Description Source Keywords
4NMQ 1.4 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA 4) (ANSRW[AC-K]TSII) HOMO SAPIENS CAL PIST GOPC FIG PDZ CFTR CFTR ASSOCIATED LIGAND PDZPROTEIN TRANSPORT-INHIBITOR COMPLEX
Ref.: CHEMICALLY MODIFIED PEPTIDE SCAFFOLDS TARGET THE CFTR-ASSOCIATED LIGAND PDZ DOMAIN. PLOS ONE V. 9 03650 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG TRP ALY THR SER ILE ILE C:1;
D:1;
Valid;
Valid;
none;
none;
Kd = 64.6 uM
1203.41 n/a O=C(N...
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 ALY THR SER ILE ILE; Similar ligands found: 77
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG TRP ALY THR SER ILE ILE 1 1
2 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.756944 0.926471
3 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.656627 0.893333
4 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.646707 0.88
5 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.642857 0.913043
6 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.585227 0.822785
7 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.576923 0.8125
8 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.569061 0.8125
9 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.562092 0.898551
10 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.541667 0.855072
11 SER ARG TYR TRP ALA ILE ARG THR ARG 0.536145 0.873239
12 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.535714 0.885714
13 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.532895 0.869565
14 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.529412 0.857143
15 ALA SER ASN GLU ASN TRP GLU THR MET 0.529412 0.788732
16 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.505952 0.813333
17 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.502793 0.835616
18 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.494253 0.869565
19 VAL ASP SER LYS ASN THR SER SER TRP 0.49375 0.811594
20 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.490798 0.753623
21 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.490066 0.794118
22 ALA THR ARG ASN PHE SER GLY 0.486667 0.779412
23 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.483696 0.826667
24 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.483146 0.970588
25 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.482759 0.875
26 ALA GLN THR ALA ARG ALY SER THR 0.48 0.791045
27 SER LEU LEU MET TRP ILE THR GLN VAL 0.473054 0.788732
28 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.472222 0.970588
29 ALA ARG THR ALY GLN THR ALA 0.468531 0.776119
30 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.465517 0.8
31 ARG LEU TRP SER 0.463087 0.811594
32 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.460227 0.842105
33 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.457317 0.814286
34 ACE ASN TRP GLU THR PHE 0.455128 0.73913
35 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.45283 0.8
36 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.449102 0.786667
37 ASP ASN TRP GLN ASN GLY THR SER 0.447853 0.768116
38 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.446429 0.802817
39 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.442529 0.814286
40 SER LEU LEU MET TRP ILE THR GLN SER 0.440476 0.777778
41 ILE SER PRO ARG THR LEU ASP ALA TRP 0.439791 0.842105
42 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.439306 0.8
43 SER LEU LEU MET TRP ILE THR GLN ALA 0.43787 0.777778
44 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.436842 0.789474
45 01W ARG TRP THR DAB MET LEU GLY 0.434783 0.72093
46 SER LEU LEU MET TRP ILE THR GLN LEU 0.434524 0.777778
47 ACE TRP ARG VAL PRO 0.43125 0.723684
48 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.429448 0.77027
49 PRO SER ARG TRP 0.425806 0.826087
50 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.425 0.794872
51 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.424419 0.788732
52 SER LEU LEU MET TRP ILE THR GLN CYS 0.424419 0.777778
53 GLU ASN ASP LYS TRP ALA SER 0.424242 0.794118
54 ALA ARG LYS ILE ASP ASN LEU ASP 0.424051 0.73913
55 THR PHE ALY SER ILE MET LYS 0.422619 0.728571
56 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.42 0.753623
57 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.41954 0.811594
58 THR SER THR THR SER VAL ALA SER SER TRP 0.419355 0.724638
59 MET LEU ILE TYR SER MET TRP GLY LYS 0.417112 0.763158
60 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.416107 0.706667
61 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.415584 0.685714
62 ASP TRP GLU ILE VAL 0.415584 0.666667
63 MET ASN TRP ASN ILE 0.413793 0.705882
64 ALA LEU ASP LYS TRP ALA SER 0.41358 0.782609
65 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.412935 0.753247
66 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.412698 0.789474
67 ALA ARG THR GLU LEU TYR ARG SER LEU 0.412121 0.774648
68 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.411429 0.811594
69 ALA ARG MLZ SER THR GLY GLY ALY 0.411043 0.760563
70 ALA ARG THR MLY GLN THR ALA ARG LYS 0.410596 0.712329
71 ALA LEU ASP LYS TRP ASP 0.410256 0.73913
72 SER ARG LYS ILE ASP ASN LEU ASP 0.404908 0.782609
73 ALA ARG M3L SER THR GLY GLY ALY 0.404908 0.701299
74 ACE TRP HIS THR ALA NH2 NH2 0.402597 0.746269
75 ALA ARG MLY SER THR GLY GLY ALY 0.402439 0.72
76 GLU LEU ASP NRG TRP ALA SER 0.40113 0.746835
77 PHE SER GLN HIS LYS THR SER TPO ILE 0.401099 0.810811
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ASN SER ARG TRP ALY 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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