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([...
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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 250 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands
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 0.589474 0.902439
3 ASP PHE GLU GLU ILE 0.520408 0.857143
4 VAL ASN ASP ILE PHE GLU ALA ILE 0.513043 0.804348
5 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.5 0.795918
6 ALA GLU THR PHE TYR VAL ASP GLY 0.491071 0.829787
7 THR ASN GLU PHE TYR ALA 0.486239 0.77551
8 ARG VAL LEU PHE GLU ALA MET 0.479675 0.631579
9 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.47619 0.735849
10 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.47541 0.764706
11 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.47541 0.75
12 ACE MET GLU GLU VAL PHE 0.471698 0.765957
13 ASP PHE GLU ASP TYR GLU PHE ASP 0.46729 0.782609
14 THR ASN GLU PHE TYR PHE 0.466019 0.782609
15 SER SER ILE GLU PHE ALA ARG LEU 0.464 0.649123
16 SER GLU ILE GLU PHE ALA ARG LEU 0.463415 0.660714
17 GLU VAL ASN 1OL ALA GLU PHE 0.463415 0.787234
18 ACE PHE ALA THR ALA NH2 0.463158 0.727273
19 ASP ALA ASP GLU TYR LEU 0.462963 0.804348
20 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.460177 0.787234
21 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.459677 0.795918
22 ASP ALA GLU PHE ARG HIS ASP SER 0.459677 0.62069
23 ARG ABA GLN ILE PHE ALA ASN ILE 0.454545 0.75
24 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.453782 0.829787
25 VAL GLN GLN GLU SER SER PHE VAL MET 0.448276 0.698113
26 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.447619 0.857143
27 ACE PHE HIS ALA ALA NH2 0.446602 0.653061
28 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.445312 0.685185
29 ACE ASP ALA ASP GLU FTY LEU NH2 0.444444 0.711538
30 ACE ALA ARG THR GLU VAL TYR NH2 0.444444 0.649123
31 ALA GLU THR PHE 0.444444 0.837209
32 ALA GLN PHE SER ALA SER ALA SER ARG 0.442478 0.654545
33 GLU THR PHE TYR VAL ASP GLY 0.440678 0.764706
34 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.440298 0.685185
35 LEU GLU PHE GLN GLY 0.439252 0.782609
36 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.436508 0.672727
37 ALA VAL TYR ASN PHE ALA THR MET 0.435484 0.690909
38 GLY ASP GLU VAL LYS VAL PHE ARG 0.435484 0.698113
39 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.435484 0.74
40 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.434426 0.75
41 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.434109 0.709091
42 THR ASN GLU TYR TYR VAL 0.432692 0.847826
43 LYS VAL LEU PHE LEU ASP GLY 0.429825 0.804348
44 THR TYR LYS PHE PHE GLU GLN 0.429825 0.711538
45 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.429825 0.711538
46 GLU LEU ASP 1OL VAL GLU PHE 0.427419 0.840909
47 ARG ABA VAL ILE PHE ALA ASN ILE 0.427419 0.685185
48 ARG ABA PHE ILE PHE ALA ASN ILE 0.42623 0.703704
49 GLU ASN GLN LYS GLU TYR PHE PHE 0.426087 0.705882
50 ASP ALA GLU PHE ARG HIS ASP 0.425 0.62069
51 ACE LEU PHE PHE GLK CF0 GLU 0.422018 0.822222
52 LYS ALA VAL PHE ASN PHE ALA THR MET 0.420635 0.709091
53 GLY ASN TYR SER PHE TYR ALA LEU 0.418803 0.672727
54 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.418033 0.74
55 GLY GLU ALA TPO VAL PTR ALA 0.416667 0.660714
56 GLU VAL TYR GLU SER 0.416667 0.75
57 GLU GLN TYR LYS PHE TYR SER VAL 0.416667 0.722222
58 ALA ALA TRP LEU PHE GLU ALA 0.416 0.808511
59 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.414634 0.698113
60 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.414062 0.619048
61 CYS VAL PHE MET 0.413462 0.723404
62 ACE ALN VAL LEU ALA GLU ALN NH2 0.412698 0.883721
63 PHE GLU ALA ASN GLY ASN LEU ILE 0.412698 0.74
64 ACE GLN LEU ASP ALA PHE 0.410714 0.880952
65 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.409524 0.844444
66 LYS ALA VAL TYR ASN PHE ALA THR MET 0.409091 0.672414
67 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.408451 0.639344
68 ASP PHE SER ILE 0.407767 0.708333
69 THR ASN GLU TYR LYS VAL 0.40708 0.74
70 GLU THR LEU GLU ASP SER VAL PHE 0.405941 0.76087
71 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.405594 0.603175
72 ASP ALA ASP GLU FTY LEU NH2 0.405405 0.72549
73 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.40367 0.822222
74 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.401639 0.685185
75 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.401639 0.636364
76 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.40146 0.672414
77 GLU ILE ILE ASN PHE GLU LYS LEU 0.4 0.755102
78 SER ILE ILE ASN PHE GLU LYS LEU 0.4 0.698113
79 ACE SER ALA VAL ALC HSO 0.4 0.636364
80 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.4 0.622951
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: 37
This union binding pocket(no: 1) in the query (biounit: 4mvk.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X34 UQ8 0.01375 0.40374 1.65746
2 2X32 OTP 0.01143 0.40724 1.67598
3 5DQ8 FLF 0.005745 0.40421 2.12766
4 5E89 TD2 0.009574 0.40949 2.15827
5 2Y3S TIR 0.003351 0.4193 2.65957
6 5EW9 5VC 0.01168 0.43287 3.19149
7 3LVW GSH 0.008858 0.40237 3.19149
8 2QHV OC9 0.00501 0.43987 3.7234
9 4TW7 37K 0.004478 0.40297 3.90625
10 3G5D 1N1 0.009841 0.41488 4.25532
11 4L3L 5FI 0.005865 0.40251 4.25532
12 4U60 SIA 0.04085 0.40214 4.25532
13 1LSH PLD 0.006178 0.40159 4.25532
14 4TWP AXI 0.02819 0.40043 4.25532
15 2NNQ T4B 0.007339 0.40797 4.58015
16 4P8K 38C 0.006095 0.42849 4.78723
17 4P8K FAD 0.01493 0.41038 4.78723
18 1IF7 SBR 0.04184 0.40312 4.78723
19 4KBA 1QM 0.003526 0.44761 5.31915
20 4CQE CQE 0.005549 0.41203 5.31915
21 5BVE 4VG 0.02268 0.40221 5.85106
22 3AVR OGA 0.02982 0.40531 6.38298
23 5HA0 LTD 0.003609 0.40675 6.41026
24 2AG4 OLA 0.002214 0.44508 6.70732
25 2AG4 LP3 0.002497 0.44508 6.70732
26 4BG4 ADP 0.00285 0.4298 6.91489
27 5MRH Q9Z 0.01088 0.42273 6.91489
28 1OUK 084 0.03719 0.40889 6.91489
29 4XIZ LPP 0.005245 0.40839 7.05882
30 2XXP DSL 0.02948 0.40186 7.97872
31 3G08 FEE 0.01752 0.40378 8.08081
32 3E9I XAH 0.006567 0.4005 11.1702
33 1DZK PRZ 0.001361 0.44862 12.7389
34 3DLG GWE 0.004803 0.43382 12.766
35 2GJ5 VD3 0.002773 0.42472 14.8148
36 2OVD DAO 0.004883 0.44704 38.4615
37 4ORR PE3 0.0003099 0.44214 47.3404
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