Receptor
PDB id Resolution Class Description Source Keywords
4mvk 1.5 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF AN ENGINEERED LIPOCALIN (ANTICALIN US7) COMPLEX WITH THE ALZHEIMER AMYLOID PEPTIDE FRAGMENT VFFAED HOMO SAPIENS BETA-BARREL ENGINEERED LIPOCALIN BINDING PROTEIN PROTEIN PROTEIN FIBRIL COMPLEX
Ref.: HIGH-AFFINITY ANTICALINS WITH AGGREGATION-BLOCKING DIRECTED AGAINST THE ALZHEIMER BETA-AMYLOID PEPTIDE BIOCHEM.J. V. 473 1563 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE VAL PHE PHE ALA GLU ASP NH2 B:17;
 Valid;
 none;
 submit data
766.829 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MVK 1.5 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF AN ENGINEERED LIPOCALIN (ANTICALIN US7) COMPLEX WITH THE ALZHEIMER AMYLOID PEPTIDE FRAGMENT VFFAED HOMO SAPIENS BETA-BARREL ENGINEERED LIPOCALIN BINDING PROTEIN PROTEIN PROTEIN FIBRIL COMPLEX
Ref.: HIGH-AFFINITY ANTICALINS WITH AGGREGATION-BLOCKING DIRECTED AGAINST THE ALZHEIMER BETA-AMYLOID PEPTIDE BIOCHEM.J. V. 473 1563 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
2 4IAX Kd = 0.273 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
3 4IAW Kd = 0.234 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
4 3DSZ Kd = 17.1 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
5 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
6 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
7 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
8 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
9 4ZHH Kd = 13 nM SM 4OL n/a n/a
10 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
11 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
12 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
13 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
14 1X71 - FE DB1 n/a n/a
15 4ZHD - 4PU Pu [Pu+4]
16 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
17 6GR0 Kd = 88 pM F8W C34 H50 N6 O11 c1cc(c(cc1....
18 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
19 5NKN Kd = 120 pM LOC C22 H25 N O6 CC(=O)N[C@....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
2 4IAX Kd = 0.273 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
3 4IAW Kd = 0.234 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
4 3DSZ Kd = 17.1 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
5 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
6 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
7 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
8 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
9 4ZHH Kd = 13 nM SM 4OL n/a n/a
10 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
11 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
12 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
13 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
14 1X71 - FE DB1 n/a n/a
15 4ZHD - 4PU Pu [Pu+4]
16 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
17 6GR0 Kd = 88 pM F8W C34 H50 N6 O11 c1cc(c(cc1....
18 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
19 5NKN Kd = 120 pM LOC C22 H25 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE VAL PHE PHE ALA GLU ASP NH2; Similar ligands found: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE VAL PHE PHE ALA GLU ASP NH2 1 1
2 THR ASN GLU PHE ALA PHE 0.574468 0.904762
3 ASP ALA ASP GLU GLU ASP PHE 0.53125 0.860465
4 VAL ASN ASP ILE PHE GLU ALA ILE 0.517544 0.826087
5 ASP PHE GLU GLU ILE 0.515464 0.860465
6 ASP ALA GLU PHE ARG HIS ASP 0.504505 0.74
7 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.504348 0.8
8 ACE MET GLU GLU VAL PHE 0.5 0.75
9 ACE PHE ASP GLU MET GLU GLU CYS 0.485437 0.72
10 ALA GLU THR PHE TYR VAL ASP GLY 0.482143 0.833333
11 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.474576 0.8
12 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.468254 0.754717
13 ACE PHE ALA THR ALA NH2 0.468085 0.733333
14 THR ASN GLU PHE TYR ALA 0.46789 0.795918
15 ARG VAL LEU PHE GLU ALA MET 0.467742 0.649123
16 GLU VAL ASN 1OL ALA GLU PHE 0.463415 0.808511
17 SER SER ILE GLU PHE ALA ARG LEU 0.460317 0.666667
18 SER GLU ILE GLU PHE ALA ARG LEU 0.459677 0.678571
19 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.458015 0.690909
20 ASP PHE GLU ASP TYR GLU PHE ASP 0.457944 0.77551
21 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.457627 0.816327
22 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.456 0.816327
23 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.455357 0.808511
24 KI2 PHE GLU GLU NH2 0.453704 0.72549
25 VAL GLN GLN GLU SER SER PHE VAL MET 0.452174 0.716981
26 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.451613 0.754717
27 ACE LEU PHE PHE GLK CF0 GLU 0.44898 0.844444
28 GLU THR PHE TYR VAL ASP GLY 0.448276 0.769231
29 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.448 0.769231
30 ALA GLN PHE SER ALA SER ALA SER ARG 0.447368 0.672727
31 ARG ABA GLN ILE PHE ALA ASN ILE 0.446281 0.770833
32 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.444444 0.690909
33 ASP ALA GLU PHE ARG HIS ASP SER 0.444444 0.637931
34 ASP ALA ASP GLU FTY LEU NH2 0.443478 0.716981
35 LEU GLU PHE GLN GLY 0.443396 0.804348
36 GLU LEU ASP 1OL VAL GLU PHE 0.439024 0.844444
37 ALA GLU THR PHE 0.438776 0.840909
38 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.438462 0.727273
39 ACE ALA ARG THR GLU VAL TYR NH2 0.436975 0.666667
40 ACE PHE HIS ALA ALA NH2 0.436893 0.66
41 THR ASN GLU PHE TYR PHE 0.436893 0.787234
42 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.436508 0.745098
43 ASP ALA ASP GLU TYR LEU 0.436364 0.808511
44 ACE ASP ALA ASP GLU FTY LEU NH2 0.435897 0.716981
45 PHE GLU ALA ASN GLY ASN LEU ILE 0.430894 0.76
46 ALA VAL TYR ASN PHE ALA THR MET 0.430894 0.709091
47 SER GLY ILE PHE LEU GLU THR SER 0.429825 0.76
48 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.427273 0.847826
49 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.426357 0.678571
50 ACE ALN VAL LEU ALA GLU ALN NH2 0.425 0.886364
51 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.425 0.8
52 GLY ASP GLU VAL LYS VAL PHE ARG 0.421875 0.716981
53 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.421488 0.745098
54 ACE 1PA GLU GLU ILE 0.42 0.795455
55 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.417323 0.634921
56 ILO VAL PUK GLU ALA NLE 0.416667 0.722222
57 GLY GLU ALA TPO VAL PTR ALA 0.416667 0.655172
58 LEU PRO SER PHE GLU THR ALA LEU 0.416667 0.603175
59 ALA ALA TRP LEU PHE GLU ALA 0.416 0.8125
60 PHE LEU GLU LYS 0.415094 0.804348
61 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.414634 0.769231
62 LYS VAL LEU PHE LEU ASP GLY 0.413793 0.808511
63 CYS VAL PHE MET 0.413462 0.729167
64 ARG ABA VAL ILE PHE ALA ASN ILE 0.412698 0.703704
65 ARG ABA PHE ILE PHE ALA ASN ILE 0.41129 0.722222
66 ILO VAL DC0 GLU ALA NLE 0.410448 0.685185
67 GLU ILE ILE ASN PHE GLU LYS LEU 0.408 0.76
68 GLU VAL TYR GLU SER 0.407407 0.755102
69 PHE VAL PHE LEU GLU ILE NH2 0.40678 0.928571
70 GLU GLN TYR LYS PHE TYR SER VAL 0.406504 0.740741
71 ORT PHE 66N 0.40625 0.733333
72 LYS ALA VAL PHE ASN PHE ALA THR MET 0.404959 0.711538
73 THR ASN GLU TYR TYR VAL 0.403846 0.851064
74 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.402878 0.629032
75 ASP PHE SER ILE 0.401961 0.714286
76 ACE ILE TYR GLU SER LEU 0.401786 0.711538
77 GLY ASN TYR SER PHE TYR ALA LEU 0.401709 0.690909
78 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.4 0.654545
79 PHE ALA GLN 0.4 0.85
80 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.4 0.744681
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE VAL PHE PHE ALA GLU ASP NH2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MVK; Ligand: ACE VAL PHE PHE ALA GLU ASP NH2; 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: 4mvk.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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