Receptor
PDB id Resolution Class Description Source Keywords
5YD5 1.96 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE SCFV ANTIBODY 4B08 WITH EPITOPE PEP (MUTATION N3A) MUS MUSCULUS ANTIBODY BIOMOLECULAR RECOGNITION MD SIMULATIONS THERMODYIMMUNE SYSTEM
Ref.: INTRAMOLECULAR H-BONDS GOVERN THE RECOGNITION OF A PEPTIDE BY AN ANTIBODY J. BIOCHEM. V. 164 65 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:302;
A:305;
C:303;
A:301;
A:303;
A:304;
C:301;
C:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ASP ILE ALA TYR TYR THR SER GLU PRO D:2;
B:2;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.107;
Atoms found LESS than expected: % Diff = 0.107;
Kd = 1.3 uM
941.005 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YY4 1.59 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE SCFV ANTIBODY 4B08 WITH SULFATED EP PEPTIDE MUS MUSCULUS ANTIBODY BIOMOLECULAR RECOGNITION MD SIMULATIONS THERMODYIMMUNE SYSTEM
Ref.: TYROSINE SULFATION RESTRICTS THE CONFORMATIONAL ENS A FLEXIBLE PEPTIDE, STRENGTHENING THE BINDING AFFIN AN ANTIBODY BIOCHEMISTRY V. 57 4177 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
2 5YY4 Kd = 140 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
3 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
4 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
2 5YY4 Kd = 140 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
3 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
4 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
5 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
6 5VF2 - GLC GLC n/a n/a
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
4 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
5 5YY4 Kd = 140 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
6 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
7 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
8 6QB9 - TLA C4 H6 O6 [C@@H]([C@....
9 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
10 5VF2 - GLC GLC n/a n/a
11 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
12 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
13 6FRJ Kd = 141 uM ALA PRO ASP T9E ARG PRO NH2 A2G n/a n/a
14 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
15 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
16 6FZR - ALA PRO ASP THR ARG PRO EEQ n/a n/a
17 6FZQ - ALA PRO ASP THR ARG PRO EEN n/a n/a
18 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
19 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP ILE ALA TYR TYR THR SER GLU PRO; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ILE ALA TYR TYR THR SER GLU PRO 1 1
2 ASP ILE ASN TYS TYS THR SER GLU PRO 0.728 0.804878
3 ASP ILE ASN TYR TYR THR SER GLU PRO 0.716535 0.985075
4 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.684615 0.985075
5 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.550336 0.956522
6 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.51773 0.911765
7 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.51145 0.848485
8 LEU PRO SER PHE GLU THR ALA LEU 0.503497 0.895522
9 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.5 0.888889
10 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.496774 0.808219
11 ARG VAL SER PRO SER THR SER TYR THR PRO 0.488722 0.880597
12 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.480519 0.925373
13 ASP PHE ALA ASN THR PHE LEU PRO 0.478873 0.897059
14 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.475862 0.884058
15 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.474026 0.955224
16 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.467532 0.876712
17 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.463576 0.925373
18 N7P THR SEP PRO SER TYR SET 0.458333 0.789474
19 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.457516 0.895522
20 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.453947 0.911765
21 ACE GLN PM3 GLU GLU ILE PRO 0.453237 0.739726
22 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.453237 0.865672
23 HIS SER ILE THR TYR LEU LEU PRO VAL 0.45283 0.901408
24 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.449664 0.855072
25 GLY PHE GLU PRO 0.447154 0.757576
26 GLU VAL PTR GLU SER PRO 0.446809 0.824324
27 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.446043 0.878788
28 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.44586 0.911765
29 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.444444 0.911765
30 GLU PRO VAL GLU THR THR ASP TYR 0.441379 0.895522
31 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.440994 0.824324
32 PRO SER TYR SEP PRO THR SEP PRO SER 0.439189 0.810811
33 ACE TYR PRO ILE GLN GLU THR 0.438356 0.880597
34 GLU ALA ASP PRO THR GLY HIS SER TYR 0.436364 0.9
35 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.435897 0.855263
36 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.435714 0.823529
37 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.43125 0.911765
38 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.429448 0.911765
39 GLU PHE SER PRO 0.428571 0.818182
40 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.428571 0.716418
41 GLN ILE MET TYR ASN TYR PRO ALA MET 0.427673 0.861111
42 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.426667 0.876712
43 GLN MET PRO THR GLU ASP GLU TYR 0.425806 0.859155
44 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.424242 0.940298
45 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.423313 0.927536
46 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.422819 0.731343
47 SER SER TYR ARG ARG PRO VAL GLY ILE 0.421384 0.851351
48 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.419162 0.853333
49 GLN ASN TYR PRO ILE VAL GLN 0.418919 0.882353
50 VAL PRO LEU ARG PRO MET THR TYR 0.41875 0.782051
51 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.417647 0.888889
52 ARG THR PHE SER PRO THR TYR GLY LEU 0.417178 0.890411
53 SER LEU TYR ASN THR ILE ALA THR LEU 0.415493 0.720588
54 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.414474 0.898551
55 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.413793 0.850746
56 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.412587 0.811594
57 ACE ILE TYR GLU SER LEU 0.412214 0.716418
58 ALA ARG THR GLU LEU TYR ARG SER LEU 0.412162 0.689189
59 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.412121 0.897059
60 ALA THR ALA ALA ALA THR GLU ALA TYR 0.410853 0.681818
61 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.410448 0.647059
62 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.409639 0.861111
63 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.409091 0.84
64 SER LEU TYR ASN THR VAL ALA THR LEU 0.408451 0.691176
65 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.408451 0.75
66 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.406977 0.891892
67 GLY SER TYR LEU VAL THR SER VAL 0.406015 0.731343
68 SER LEU TYR ASN VAL VAL ALA THR LEU 0.405594 0.691176
69 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.405063 0.928571
70 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.405063 0.783784
71 THR PRO TYR ASP ILE ASN GLN MET LEU 0.404908 0.861111
72 SER ASP PTR MET ASN MET THR PRO 0.403846 0.807692
73 THR ASN GLU TYR TYR VAL 0.403226 0.661765
74 LEU ALA ILE TYR SER 0.403101 0.671642
75 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.402597 0.926471
76 SER LEU TYR LEU THR VAL ALA THR LEU 0.40146 0.686567
77 TYR SEP PRO THR SEP PRO SER 0.401408 0.810811
78 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.401316 0.75
79 TYR TYR SER ILE ILE PRO HIS SER ILE 0.401274 0.928571
80 ILE THR ASP GLN VAL PRO PHE SER VAL 0.4 0.910448
81 TYR TYR SER ILE ALA PRO HIS SER ILE 0.4 0.901408
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP ILE ALA TYR TYR THR SER GLU PRO; 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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