Receptor
PDB id Resolution Class Description Source Keywords
5A2J 1.65 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SCFV-SM3 IN COMPLEX WITH THE NAKED PEPTIDE APDTRP MUS MUSCULUS PEPTIDE BINDING PROTEIN GLYCOPEPTIDES ANTIBODIES MOLECULARECOGNITION CONFORMATION ANALYSIS FUSION PROTEIN
Ref.: DECIPHERING THE NON-EQUIVALENCE OF SERINE AND THREO GLYCOSYLATION POINTS: IMPLICATIONS FOR MOLECULAR RECOGNITION OF THE TN ANTIGEN BY AN ANTI-MUC1 ANTIB ANGEW.CHEM.INT.ED.ENGL. V. 54 9830 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO H:2111;
H:2110;
H:2108;
H:2109;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ALA PRO ASP THR ARG PRO P:1;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
640.719 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A2J 1.65 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF SCFV-SM3 IN COMPLEX WITH THE NAKED PEPTIDE APDTRP MUS MUSCULUS PEPTIDE BINDING PROTEIN GLYCOPEPTIDES ANTIBODIES MOLECULARECOGNITION CONFORMATION ANALYSIS FUSION PROTEIN
Ref.: DECIPHERING THE NON-EQUIVALENCE OF SERINE AND THREO GLYCOSYLATION POINTS: IMPLICATIONS FOR MOLECULAR RECOGNITION OF THE TN ANTIGEN BY AN ANTI-MUC1 ANTIB ANGEW.CHEM.INT.ED.ENGL. V. 54 9830 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
2 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
3 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
4 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
5 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
2 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
3 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
4 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
5 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 = 98 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 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
9 5VF2 - TRE C12 H22 O11 C([C@@H]1[....
10 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
11 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
12 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
13 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
14 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
15 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA PRO ASP THR ARG PRO; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA PRO ASP THR ARG PRO 1 1
2 ALA PRO ASP THR ARG PRO ALA PRO 0.727273 1
3 ASP LEU THR ARG PRO 0.691589 0.925373
4 ALA PRO ASP THR ARG PRO A2G 0.689922 0.890411
5 SER ALA PRO ASP THR ARG PRO ALA 0.683761 0.984848
6 ALA PRO ASP SER ARG PRO A2G 0.646154 0.890411
7 ALA PRO ASP CYS ARG PRO A2G 0.641221 0.866667
8 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.580882 0.926471
9 ALA PRO PRO PRO ARG PRO PRO LYS PRO 0.564103 0.846154
10 GLY PRO ARG PRO 0.557692 0.830769
11 ALA PRO ASP THR ARG PRO ALA PRO NGA 0.536424 0.890411
12 CYS THR PRO SER ARG 0.533898 0.895522
13 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.518797 0.882353
14 GLU ARG THR ILE PRO ILE THR ARG GLU 0.515873 0.910448
15 PRO SER ILE ASP ARG SER THR LYS PRO 0.510638 0.941176
16 ARG GLU ARG SER PRO THR ARG 0.504348 0.893939
17 LEU ASP PRO ARG 0.5 0.850746
18 ALA MET ALA PRO ARG THR LEU LEU LEU 0.496241 0.873239
19 VAL PRO LEU ARG PRO MET THR TYR 0.493056 0.84
20 DPN PRO DAR DTH NH2 0.491803 0.865672
21 SER TYR SER PRO THR SEP PRO SER 0.491379 0.777778
22 ARG ARG ARG GLU ARG SER PRO THR ARG 0.488722 0.939394
23 PRO GLN ILE ILE ASN ARG PRO GLN ASN 0.48855 0.852941
24 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.482269 0.824324
25 ARG ARG ALA SEP ALA PRO LEU PRO 0.481752 0.810811
26 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.481481 0.955224
27 ARG THR PRO SEP LEU PRO THR 0.481203 0.824324
28 ASN ARG PRO ILE LEU SER LEU 0.480916 0.871429
29 LEU PRO PHE ASP ARG THR THR ILE MET 0.48 0.851351
30 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.479675 0.892308
31 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.477941 0.940298
32 LYS PRO VAL LEU ARG THR ALA 0.477612 0.910448
33 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.477419 0.901408
34 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.477273 0.884058
35 PRO ALA ILE ILE ASN ARG PRO GLN ASN 0.476923 0.852941
36 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.474026 0.887324
37 ASP GLN GLY ARG GLY ARG ARG ARG PRO 0.472441 0.876923
38 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.471831 0.954545
39 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.471429 0.913043
40 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.466667 0.926471
41 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.466667 0.884058
42 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.466216 0.914286
43 ALA PHE ARG ILE PRO LEU THR ARG 0.465278 0.885714
44 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.464789 0.901408
45 MET CYS PRO ARG MET THR ALA VAL MET 0.458333 0.873239
46 PHE ASN ARG PRO VAL 0.458015 0.84058
47 DPN PRO DAR ILE NH2 0.456 0.768116
48 SER ARG ASP HIS SER ARG THR PRO MET 0.454545 0.864865
49 THR PRO ARG ARG SER MLZ SER ALA 0.453125 0.885714
50 ALA ARG MLZ SER ALA PRO ALA THR 0.452555 0.9
51 VAL MET ALA PRO ARG THR LEU PHE LEU 0.450331 0.849315
52 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.450331 0.873239
53 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.449664 0.863014
54 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.449367 0.9
55 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.448529 0.925373
56 ILE SER PRO ARG THR LEU ASP ALA TRP 0.448485 0.864865
57 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.448052 0.914286
58 GLY HIS ARG PRO NH2 0.447154 0.794118
59 ARG PRO LYS ARG ILE ALA 0.44697 0.850746
60 SER PRO LYS ARG ILE ALA 0.445312 0.880597
61 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.444444 0.771429
62 ACE ARG THR PRO SEP LEU PRO THR PIP 0.439716 0.805195
63 TYR PRO LYS ARG ILE ALA 0.439716 0.830986
64 THR LYS PRO ARG 0.438596 0.815385
65 ARG VAL ALA SER PRO THR SER GLY VAL 0.437956 0.925373
66 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.432836 0.820895
67 VAL MET LEU PRO GLY ARG GLY VAL PRO 0.432432 0.802817
68 SER HIS PRO ARG PRO ILE ARG VAL 0.431507 0.861111
69 5JP PRO LYS ARG ILE ALA 0.430894 0.867647
70 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.430556 0.830986
71 ALA PRO THR MET PRO PRO PRO LEU PRO PRO 0.429688 0.802817
72 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.429577 0.777778
73 DPN PRO ARG 0.428571 0.776119
74 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.428571 0.823529
75 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.427586 0.887324
76 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.426573 0.882353
77 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.426357 0.835821
78 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.424658 0.819444
79 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.424242 0.811594
80 ALA PRO THR 0.424242 0.769231
81 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.424051 0.864865
82 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.423611 0.830986
83 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.422535 0.837838
84 ARG THR PHE SER PRO THR TYR GLY LEU 0.422078 0.851351
85 THR PRO GLN ASP LEU ASN THR MET LEU 0.421429 0.777778
86 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.42029 0.802817
87 SER PRO ARG LEU PRO LEU LEU GLU SER 0.419847 0.820895
88 ACE GLN GLU ARG GLU VAL PRO CYS 0.41791 0.865672
89 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.416667 0.853333
90 LEU PRO GLU THR GLY 0.416667 0.820895
91 ARG PRO LYS PRO LEU VAL ASP PRO 0.415385 0.835821
92 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.415094 0.84
93 ARG VAL ALA SEP PRO THR SER GLY VAL 0.414966 0.849315
94 LEU PRO PHE GLU ARG ALA THR ILE MET 0.41358 0.837838
95 GLY THR SER SER PRO SER ALA ASP 0.412698 0.833333
96 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.412121 0.876712
97 LEU PRO PHE GLU ARG ALA THR VAL MET 0.409938 0.849315
98 DPN PRO DAR CYS NH2 0.409449 0.764706
99 ARG VAL SER PRO SER THR SER TYR THR PRO 0.409091 0.774648
100 ASP SER THR THR PRO ALA PRO THR NGA 0.407895 0.808219
101 ARG PHE PRO LEU THR PHE GLY TRP 0.406061 0.863014
102 GLY MET PRO ARG GLY ALA 0.406015 0.828571
103 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.405882 0.866667
104 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.404624 0.820513
105 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.404255 0.867647
106 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.401316 0.861111
107 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.4 0.783784
108 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.4 0.808824
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A2J; Ligand: ALA PRO ASP THR ARG PRO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5a2j.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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