Receptor
PDB id Resolution Class Description Source Keywords
4NMR 1.55 Å NON-ENZYME: OTHER CFTR ASSOCIATED LIGAND (CAL) PDZ DOMAIN BOUND TO PEPTIDE ICA 5) (ANSR[AC-K]PTSII) HOMO SAPIENS CAL PIST GOPC FIG CFTR PDZ PROTEIN TRANSPORT-INHIBITOR
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 B:401;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ALA ASN SER ARG ALY PRO THR SER ILE ILE C:1;
D:5;
Valid;
Valid;
none;
none;
Kd = 298 uM
1129.3 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 1443 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 1205 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 1039 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 ALY PRO THR SER ILE ILE; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ASN SER ARG ALY PRO THR SER ILE ILE 1 1
2 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.80916 0.971014
3 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.77305 0.929577
4 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.708861 0.92
5 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.6875 0.906667
6 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.668919 0.891892
7 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.647482 0.914286
8 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.637681 0.914286
9 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.630952 0.848101
10 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.612717 0.8375
11 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.602273 0.8375
12 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.597315 0.916667
13 PRO SER ILE ASP ARG SER THR LYS PRO 0.564103 0.942857
14 ASN ARG PRO ILE LEU SER LEU 0.541096 0.928571
15 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.521472 0.773333
16 ALA ARG MLZ SER ALA PRO ALA THR 0.513158 0.929577
17 ARG PRO LYS ARG ILE ALA 0.510204 0.855072
18 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.505952 0.813333
19 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.5 0.927536
20 GLU ARG THR ILE PRO ILE THR ARG GLU 0.5 0.913043
21 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.497076 0.868421
22 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.496774 0.942029
23 ARG ARG ARG GLU ARG SER PRO THR ARG 0.496732 0.913043
24 PHE ASN ARG PRO VAL 0.489933 0.819444
25 LYS PRO VAL LEU ARG THR ALA 0.487013 0.885714
26 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.484076 0.859155
27 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.481707 0.888889
28 SER ALA PRO ASP THR ARG PRO ALA 0.480519 0.928571
29 ARG VAL ALA SER PRO THR SER GLY VAL 0.480519 0.9
30 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.477273 0.878378
31 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.47651 0.732394
32 ALA PRO ASP THR ARG PRO ALA PRO 0.473333 0.914286
33 SER HIS PRO ARG PRO ILE ARG VAL 0.472393 0.890411
34 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.472393 0.927536
35 1IP CYS PHE SER LYS PRO ARG 0.46988 0.888889
36 ALA PRO ASP THR ARG PRO 0.466216 0.914286
37 TYR PRO LYS ARG ILE ALA 0.4625 0.810811
38 CYS THR PRO SER ARG 0.462069 0.871429
39 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.460674 0.876712
40 ALA ALA ARG KCR SER ALA PRO ALA 0.459627 0.885714
41 THR PRO ARG ARG SER MLZ SER ALA 0.456376 0.915493
42 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.453947 0.828571
43 ILE GLN GLN SER ILE GLU ARG ILE 0.451389 0.73913
44 PHE ASN PHE PRO GLN ILE THR 0.449367 0.794521
45 ALA PHE ARG ILE PRO LEU THR ARG 0.449102 0.888889
46 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.447059 0.808219
47 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.445783 0.828947
48 LEU PRO PHE ASP ARG THR THR ILE MET 0.445714 0.88
49 ASP ILE ASN TYR TYR THR SER GLU PRO 0.445122 0.789474
50 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.444444 0.783784
51 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.442529 0.901408
52 SER SER TYR ARG ARG PRO VAL GLY ILE 0.441176 0.866667
53 SER ARG ASP HIS SER ARG THR PRO MET 0.440678 0.893333
54 SER PRO LYS ARG ILE ALA 0.44 0.884058
55 ARG VAL ALA SEP PRO THR SER GLY VAL 0.439759 0.828947
56 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.43949 0.857143
57 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.438272 0.842105
58 ALA MET ALA PRO ARG THR LEU LEU LEU 0.4375 0.876712
59 ALA ARG M3L SER THR GLY GLY ALY 0.435897 0.797297
60 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.434524 0.808219
61 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.433155 0.78481
62 ALA ARG MLY SER THR GLY GLY ALY 0.433121 0.819444
63 ALA ARG MLZ SER THR GLY GLY ALY 0.433121 0.788732
64 3BY PRO LYS ARG ILE ALA 0.427673 0.847222
65 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.425676 0.830986
66 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.425287 0.835616
67 ALA ARG THR ALY GLN THR ALA 0.423611 0.753623
68 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.422222 0.844156
69 VAL PRO LEU ARG PRO MET THR TYR 0.421965 0.820513
70 ARG THR PHE SER PRO THR TYR GLY LEU 0.420455 0.831169
71 PRO PRO LYS ARG ILE ALA 0.41875 0.828571
72 MET CYS PRO ARG MET THR ALA VAL MET 0.417647 0.876712
73 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.417178 0.901408
74 ARG GLU ARG SER PRO THR ARG 0.416667 0.869565
75 LEU PRO PHE ASP LYS SER THR ILE MET 0.416667 0.813333
76 ASP ILE ASN TYS TYS THR SER GLU PRO 0.415663 0.677778
77 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.413793 0.773333
78 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.413174 0.810811
79 LEU PRO PHE GLU ARG ALA THR ILE MET 0.413043 0.866667
80 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.411765 0.831169
81 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.411392 0.857143
82 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.409836 0.890411
83 ALA GLN THR ALA ARG ALY SER THR 0.409091 0.768116
84 5JP PRO LYS ARG ILE ALA 0.408163 0.871429
85 LEU ASN PHE PRO ILE SER PRO 0.407643 0.821918
86 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.407186 0.84507
87 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.407186 0.885714
88 ILE THR ASP GLN VAL PRO PHE SER VAL 0.404624 0.819444
89 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.403315 0.84
90 DTY ILE ARG LEU LPD 0.402516 0.773333
91 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.402367 0.810811
92 DPN PRO DAR DTH NH2 0.401316 0.816901
93 ALA ARG LYS ILE ASP ASN LEU ASP 0.401274 0.71831
94 LYS ARG ARG ARG HIS PRO SER GLY 0.401198 0.847222
95 ALA ARG SER HIS SEP TYR PRO ALA 0.401099 0.768293
96 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.4 0.835443
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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