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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 293 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 250 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 204 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: 75
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 ACE MET GLU GLU VAL PHE 0.5 0.75
7 ACE GLN LEU ASP ALA PHE 0.490196 0.904762
8 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.487179 0.8
9 ACE PHE ASP GLU MET GLU GLU CYS 0.485437 0.72
10 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.47541 0.769231
11 ACE GLN ALA ASP LEU PHE 0.471154 0.904762
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 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.467213 0.754717
17 GLU VAL ASN 1OL ALA GLU PHE 0.463415 0.808511
18 ACE ALN VAL LEU ALA GLU ALN NH2 0.461538 0.886364
19 SER SER ILE GLU PHE ALA ARG LEU 0.460317 0.666667
20 ACE GLN LEU ALA LEU PHE 0.46 0.880952
21 SER GLU ILE GLU PHE ALA ARG LEU 0.459677 0.678571
22 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.458015 0.690909
23 ASP PHE GLU ASP TYR GLU PHE ASP 0.457944 0.77551
24 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.457627 0.816327
25 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.456 0.816327
26 VAL GLN GLN GLU SER SER PHE VAL MET 0.452174 0.716981
27 GLU THR PHE TYR VAL ASP GLY 0.448276 0.769231
28 ALA GLN PHE SER ALA SER ALA SER ARG 0.447368 0.672727
29 ARG ABA GLN ILE PHE ALA ASN ILE 0.446281 0.770833
30 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.444444 0.690909
31 ASP ALA GLU PHE ARG HIS ASP SER 0.444444 0.637931
32 ASP ALA ASP GLU FTY LEU NH2 0.443478 0.716981
33 ACE ASP ALA ASP GLU FTY LEU NH2 0.443478 0.716981
34 LEU GLU PHE GLN GLY 0.443396 0.804348
35 THR ASN GLU PHE TYR PHE 0.442308 0.787234
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 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.436508 0.745098
42 ASP ALA ASP GLU TYR LEU 0.436364 0.808511
43 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.432432 0.847826
44 PHE GLU ALA ASN GLY ASN LEU ILE 0.430894 0.76
45 ALA VAL TYR ASN PHE ALA THR MET 0.430894 0.709091
46 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.426357 0.678571
47 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.42623 0.769231
48 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.425 0.8
49 GLY ASP GLU VAL LYS VAL PHE ARG 0.421875 0.716981
50 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.421488 0.745098
51 ACE 1PA GLU GLU ILE 0.42 0.795455
52 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.417323 0.634921
53 GLY GLU ALA TPO VAL PTR ALA 0.416667 0.655172
54 LEU PRO SER PHE GLU THR ALA LEU 0.416667 0.603175
55 LYS VAL LEU PHE LEU ASP GLY 0.413793 0.808511
56 CYS VAL PHE MET 0.413462 0.729167
57 ARG ABA VAL ILE PHE ALA ASN ILE 0.412698 0.703704
58 PPN GLU ALA NLE SER 0.411765 0.639344
59 ACE PTR GLU DIP 0.411765 0.648148
60 ARG ABA PHE ILE PHE ALA ASN ILE 0.41129 0.722222
61 THR ASN GLU TYR TYR VAL 0.409524 0.851064
62 GLU ILE ILE ASN PHE GLU LYS LEU 0.408 0.76
63 GLU VAL TYR GLU SER 0.407407 0.755102
64 PHE VAL PHE LEU GLU ILE NH2 0.40678 0.928571
65 GLU GLN TYR LYS PHE TYR SER VAL 0.406504 0.740741
66 LYS ALA VAL PHE ASN PHE ALA THR MET 0.40625 0.714286
67 THR TYR LYS PHE PHE GLU GLN 0.405172 0.716981
68 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.405172 0.716981
69 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.402878 0.629032
70 ACE ILE TYR GLU SER LEU 0.401786 0.711538
71 GLY ASN TYR SER PHE TYR ALA LEU 0.401709 0.690909
72 PHE ALA GLN 0.4 0.85
73 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.4 0.744681
74 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.4 0.703704
75 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.4 0.654545
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: 196
This union binding pocket(no: 1) in the query (biounit: 4mvk.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5JSP DQY None
2 5OCG 9R5 None
3 3QRC SCR None
4 6CZI 38E None
5 1HXD BTN None
6 6FA4 D1W None
7 2P7Q GG6 None
8 4JH6 FCN 1.44928
9 5J75 6GQ 1.59574
10 4XCB AKG 1.59574
11 2X34 UQ8 1.65746
12 2X32 OTP 1.67598
13 1LRH NLA 1.84049
14 2YKL NLD 1.85185
15 2QL9 CIT 2.06186
16 1Z0N BCD 2.08333
17 4MOB ADP 2.12766
18 5I0U DCY 2.12766
19 6FOF LAT 2.12766
20 5DQ8 FLF 2.12766
21 5ODY 9SK 2.17391
22 3WUC GLC GAL 2.18978
23 1SWG BTN 2.34375
24 2D6M LBT 2.51572
25 3JQ3 ADP 2.65957
26 4YRI 4JH 2.65957
27 4JGT PYR 2.65957
28 3H9A PPY 2.65957
29 2Y3S TIR 2.65957
30 4YVN EBS 2.65957
31 1OJK GLC BGC 2.65957
32 1Y7P RIP 2.69058
33 2UVO NDG 2.92398
34 1IS3 LAT 2.96296
35 1A78 TDG 2.98507
36 3EFS BTN 3.00429
37 2AGC DAO 3.08642
38 3M3E GAL A2G NPO 3.10559
39 2Z3U CRR 3.19149
40 5NW7 9C2 3.19149
41 1ELI PYC 3.19149
42 5Y72 DST 3.19149
43 3C8F MT2 3.19149
44 4H2X G5A 3.19149
45 3LVW GSH 3.19149
46 1NW4 IMH 3.19149
47 3FW9 SLX 3.19149
48 1U6R ADP 3.19149
49 5H9Q TD2 3.22581
50 1QIN GIP 3.27869
51 5M6N 7H9 3.38983
52 4RF7 ARG 3.7234
53 2OVW CBI 3.7234
54 2QHV OC9 3.7234
55 6E1Q CFA 3.7234
56 2QHS OCA 3.7234
57 6D61 4AA 3.7234
58 5FQK 6NT 3.7234
59 1URX AAL GAL AAL GLA 3.7234
60 2Q8M AMP 3.7234
61 4NOS ITU 3.7234
62 3ZXE PGZ 3.7594
63 4Y24 TD2 3.8961
64 4TW7 37K 3.90625
65 5TFZ 7BC 4
66 4QM9 CYS 4.04624
67 1VRP ADP 4.25532
68 3E7S AT2 4.25532
69 6CC0 EWM 4.25532
70 2I4O ATP 4.25532
71 4D06 X8W 4.25532
72 3B6R ADP 4.25532
73 3G5D 1N1 4.25532
74 4L3L 5FI 4.25532
75 1LSH PLD 4.25532
76 4U60 SIA 4.25532
77 1SW0 PGA 4.25532
78 4OIT MAN 4.42478
79 6GNO XDI 4.44444
80 3OYW TDG 4.47761
81 5HZX 2GE 4.54545
82 1OGX EQU 4.58015
83 2NNQ T4B 4.58015
84 1ULE GLA GAL NAG 4.66667
85 2CHT TSA 4.72441
86 5H9Y BGC BGC BGC BGC 4.78723
87 2XVD AS6 4.78723
88 5TKJ ALA VAL GLY ILE GLY ALA VAL PHE 4.78723
89 4P8K FAD 4.78723
90 4P8K 38C 4.78723
91 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 4.78723
92 3P3N AKG 4.78723
93 2XUM OGA 4.78723
94 3A5Y KAA 4.78723
95 5AE2 FYC 4.78723
96 4WVW SLT 4.86111
97 4RYV ZEA 5.16129
98 2G30 ALA ALA PHE 5.31915
99 5HV7 RBL 5.31915
100 3KYF 5GP 5GP 5.31915
101 4WOE ADP 5.31915
102 4KBA 1QM 5.31915
103 3GD9 GLC BGC BGC BGC 5.31915
104 4LED XXR 5.31915
105 4ITH RCM 5.31915
106 4CQE CQE 5.31915
107 5INJ 6C7 5.31915
108 4B1M FRU FRU 5.40541
109 3N0Y APC 5.58659
110 3WG3 A2G GAL NAG FUC 5.61798
111 4N7C AEF 5.68182
112 5T7I LAT NAG GAL 5.80645
113 5KJW 53C 5.85106
114 3JU6 ANP 5.85106
115 3T4L ZEA 5.85106
116 3HCH RSM 6.16438
117 3VV1 GAL FUC 6.25
118 1QKQ MAN 6.33803
119 1F9V ADP 6.38298
120 5HV0 AKG 6.38298
121 3AVR OGA 6.38298
122 5HA0 LTD 6.41026
123 2AG4 OLA 6.70732
124 2AG4 LP3 6.70732
125 2W5P CL8 6.71141
126 5GP0 GPP 6.71141
127 4NS0 PIO 6.76692
128 5LDQ NAP 6.77966
129 1SDW IYT 6.91489
130 5GLT BGC GAL NAG GAL 6.91489
131 4FFG 0U8 6.91489
132 5YJS SAL 6.91489
133 4BG4 ADP 6.91489
134 5MRH Q9Z 6.91489
135 1OUK 084 6.91489
136 5HWV MBN 6.92308
137 4XIZ LPP 7.05882
138 4RD0 GDP 7.44681
139 1Y9Q MED 7.44681
140 6EWZ APC 7.44681
141 1ZY5 ANP 7.44681
142 5W1E PHB 7.44681
143 3CM2 X23 7.69231
144 5OQW A4E 7.87402
145 1GPM AMP 7.97872
146 3G08 FEE 8.08081
147 5H9P TD2 8.22785
148 5KD6 6C7 8.51064
149 1OFL NGK GCD 8.51064
150 5H2U 1N1 8.51064
151 1F5F DHT 8.51064
152 4BTV RB3 9.04255
153 1XE7 GUN 9.04255
154 5NLD LBT 9.35252
155 3QXV MTX 9.52381
156 2R09 4IP 9.57447
157 1MJT ITU 10.1064
158 2OJW ADP 10.1064
159 2QK4 ATP 10.1064
160 5EPQ OLA 10.3659
161 2VSL MAA LYS PRO PHE 10.4167
162 2YG2 S1P 10.4651
163 4NG2 OHN 10.6195
164 2IUW AKG 10.6383
165 3H0L ADP 11.1702
166 3GD8 GOL 11.1702
167 2VDF OCT 11.1702
168 3E9I XAH 11.1702
169 1Y2F WAI 11.5108
170 3NZ1 3NY 11.7021
171 5TPV TYD 11.7647
172 5F6U 5VK 12.1019
173 1DZK PRZ 12.7389
174 3DLG GWE 12.766
175 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 13.1579
176 1RYD GLC 13.8298
177 1FHW I5P 13.9535
178 4ZU4 4TG 14.1892
179 2GJ5 VD3 14.8148
180 4D4U FUC GAL NAG 14.8936
181 2W92 NGT 14.8936
182 4D52 GIV 14.8936
183 1J3R 6PG 15.4255
184 3IWD M2T 19.1176
185 2QLU ADE 20.7447
186 1KJ1 MAN 22.9358
187 1YFS ALA 23.4043
188 2HZQ STR 28.7356
189 3SAO DBH 33.125
190 3SAO NKN 33.125
191 2OVD DAO 38.4615
192 1LNM DTX 42.3913
193 1QY1 PRZ 43.6782
194 4ORR PE3 47.3404
195 3KFF ZBT 47.5309
196 3KFF XBT 47.5309
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