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 311 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 266 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 218 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
Ligand no: 1; Ligand: ACE VAL PHE PHE ALA GLU ASP NH2; Similar ligands found: 76
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 0.578947 0.904762
3 VAL ASN ASP ILE PHE GLU ALA ILE 0.517544 0.826087
4 ASP PHE GLU GLU ILE 0.515464 0.860465
5 ASP ALA GLU PHE ARG HIS ASP 0.504505 0.74
6 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.504348 0.8
7 ACE MET GLU GLU VAL PHE 0.5 0.75
8 ACE GLN LEU ASP ALA PHE 0.490196 0.904762
9 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.487179 0.8
10 ACE PHE ASP GLU MET GLU GLU CYS 0.485437 0.72
11 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.47541 0.769231
12 ACE GLN ALA ASP LEU PHE 0.471154 0.904762
13 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.468254 0.754717
14 ACE PHE ALA THR ALA NH2 0.468085 0.733333
15 THR ASN GLU PHE TYR ALA 0.46789 0.795918
16 ARG VAL LEU PHE GLU ALA MET 0.467742 0.649123
17 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.467213 0.754717
18 GLU VAL ASN 1OL ALA GLU PHE 0.463415 0.808511
19 ACE ALN VAL LEU ALA GLU ALN NH2 0.461538 0.886364
20 SER SER ILE GLU PHE ALA ARG LEU 0.460317 0.666667
21 ACE GLN LEU ALA LEU PHE 0.46 0.880952
22 SER GLU ILE GLU PHE ALA ARG LEU 0.459677 0.678571
23 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.458015 0.690909
24 ASP PHE GLU ASP TYR GLU PHE ASP 0.457944 0.77551
25 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.457627 0.816327
26 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.456 0.816327
27 VAL GLN GLN GLU SER SER PHE VAL MET 0.452174 0.716981
28 GLU THR PHE TYR VAL ASP GLY 0.448276 0.769231
29 ALA GLN PHE SER ALA SER ALA SER ARG 0.447368 0.672727
30 ARG ABA GLN ILE PHE ALA ASN ILE 0.446281 0.770833
31 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.444444 0.690909
32 ASP ALA GLU PHE ARG HIS ASP SER 0.444444 0.637931
33 ACE ASP ALA ASP GLU FTY LEU NH2 0.443478 0.716981
34 ASP ALA ASP GLU FTY LEU NH2 0.443478 0.716981
35 LEU GLU PHE GLN GLY 0.443396 0.804348
36 THR ASN GLU PHE TYR PHE 0.442308 0.787234
37 GLU LEU ASP 1OL VAL GLU PHE 0.439024 0.844444
38 ALA GLU THR PHE 0.438776 0.840909
39 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.438462 0.727273
40 ACE ALA ARG THR GLU VAL TYR NH2 0.436975 0.666667
41 ACE PHE HIS ALA ALA NH2 0.436893 0.66
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 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.432432 0.847826
45 ALA VAL TYR ASN PHE ALA THR MET 0.430894 0.709091
46 PHE GLU ALA ASN GLY ASN LEU ILE 0.430894 0.76
47 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.426357 0.678571
48 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.42623 0.769231
49 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.425 0.8
50 GLY ASP GLU VAL LYS VAL PHE ARG 0.421875 0.716981
51 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.421488 0.745098
52 ACE 1PA GLU GLU ILE 0.42 0.795455
53 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.417323 0.634921
54 LEU PRO SER PHE GLU THR ALA LEU 0.416667 0.603175
55 GLY GLU ALA TPO VAL PTR ALA 0.416667 0.655172
56 LYS VAL LEU PHE LEU ASP GLY 0.413793 0.808511
57 CYS VAL PHE MET 0.413462 0.729167
58 ARG ABA VAL ILE PHE ALA ASN ILE 0.412698 0.703704
59 PPN GLU ALA NLE SER 0.411765 0.639344
60 ACE PTR GLU DIP 0.411765 0.648148
61 ARG ABA PHE ILE PHE ALA ASN ILE 0.41129 0.722222
62 THR ASN GLU TYR TYR VAL 0.409524 0.851064
63 GLU ILE ILE ASN PHE GLU LYS LEU 0.408 0.76
64 GLU VAL TYR GLU SER 0.407407 0.755102
65 PHE VAL PHE LEU GLU ILE NH2 0.40678 0.928571
66 GLU GLN TYR LYS PHE TYR SER VAL 0.406504 0.740741
67 LYS ALA VAL PHE ASN PHE ALA THR MET 0.40625 0.714286
68 THR TYR LYS PHE PHE GLU GLN 0.405172 0.716981
69 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.405172 0.716981
70 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.402878 0.629032
71 ACE ILE TYR GLU SER LEU 0.401786 0.711538
72 GLY ASN TYR SER PHE TYR ALA LEU 0.401709 0.690909
73 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.4 0.654545
74 PHE ALA GLN 0.4 0.85
75 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.4 0.744681
76 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.4 0.703704
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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