Receptor
PDB id Resolution Class Description Source Keywords
4EOY 2.22 Å NON-ENZYME: OTHER PLASMODIUM FALCIPARUM ATG8 IN COMPLEX WITH PLASMODIUM FALCIP PEPTIDE PLASMODIUM FALCIPARUM UBIQUITIN FOLD TRANSPORT PROTEIN
Ref.: STRUCTURAL CHARACTERIZATION AND INHIBITION OF THE P ATG8-ATG3 INTERACTION. J.STRUCT.BIOL. V. 180 551 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:203;
C:204;
A:201;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
CL F:301;
C:201;
A:204;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
ACT B:201;
C:202;
B:202;
A:202;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MG C:203;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
ASN ASP TRP LEU LEU PRO SER TYR F:103;
E:103;
D:103;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
1006.1 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4EOY 2.22 Å NON-ENZYME: OTHER PLASMODIUM FALCIPARUM ATG8 IN COMPLEX WITH PLASMODIUM FALCIP PEPTIDE PLASMODIUM FALCIPARUM UBIQUITIN FOLD TRANSPORT PROTEIN
Ref.: STRUCTURAL CHARACTERIZATION AND INHIBITION OF THE P ATG8-ATG3 INTERACTION. J.STRUCT.BIOL. V. 180 551 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4EOY - ASN ASP TRP LEU LEU PRO SER TYR n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4EOY - ASN ASP TRP LEU LEU PRO SER TYR n/a n/a
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5AZG Kd = 2.9 uM TYR GLN GLU SER THR ASP PHE THR PHE LEU n/a n/a
2 5AZF Kd = 36.1 uM TRP GLU GLU LEU n/a n/a
3 5E6O Kd = 76.9 uM TRP GLU GLU LEU n/a n/a
4 7BRN - ALE C9 H13 N O3 CNC[C@@H](....
5 5GMV Kd = 0.59 uM ASP SEP TYR GLU VAL LEU ASP LEU n/a n/a
6 5L83 - ASP TRP GLU ILE VAL n/a n/a
7 5LXI - GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU n/a n/a
8 6HOI - SER ALA ASN SER PHE THR LEU ILE GLY GLU n/a n/a
9 5LXH - GLU ASP GLU ASP PHE GLU ILE LEU SER LEU n/a n/a
10 4EOY - ASN ASP TRP LEU LEU PRO SER TYR n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASN ASP TRP LEU LEU PRO SER TYR; Similar ligands found: 167
No: Ligand ECFP6 Tc MDL keys Tc
1 ASN ASP TRP LEU LEU PRO SER TYR 1 1
2 SER PRO LEU ASP SER LEU TRP TRP ILE 0.649007 0.929577
3 MET TYR TRP TYR PRO TYR 0.62 0.810811
4 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.616352 0.942857
5 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.601156 0.914286
6 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.553073 0.891892
7 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.545455 0.883117
8 ARG TYR PRO LEU THR PHE GLY TRP 0.538889 0.881579
9 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.532164 0.916667
10 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.531429 0.929577
11 ALA PRO ALA TRP LEU PHE GLU ALA 0.524096 0.830986
12 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.519337 0.828947
13 ASN GLN DPR TRP GLN 0.51634 0.785714
14 PHE SER ASP PRO TRP GLY GLY 0.515337 0.885714
15 TRP GLU TYR ILE PRO ASN VAL 0.51462 0.929577
16 GLU LEU ASP HOX TRP ALA SER 0.512658 0.75
17 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.512346 0.942857
18 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.509434 0.814286
19 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.508772 0.857143
20 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.508197 0.815789
21 GLY SER ASP PRO TRP LYS 0.503185 0.871429
22 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.502645 0.8125
23 ARG PHE PRO LEU THR PHE GLY TRP 0.5 0.855263
24 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.5 0.871429
25 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.5 0.914286
26 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.5 0.74026
27 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.497355 0.857143
28 TYR ASP LEU SEP LEU PRO PHE PRO 0.497041 0.844156
29 ASP SER TRP LYS ASP GLY CYS TYR 0.497006 0.816901
30 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.494444 0.828947
31 GLU GLU ASN ASP PRO ASP TYR 0.493056 0.828571
32 TRP PRO TRP 0.489209 0.757143
33 SER TRP PHE PRO 0.483221 0.857143
34 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.482759 0.685714
35 ILE SER PRO ARG THR LEU ASP ALA TRP 0.481283 0.857143
36 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.48 0.881579
37 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.48 0.857143
38 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.479592 0.87013
39 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.479381 0.857143
40 HIS SER ILE THR TYR LEU LEU PRO VAL 0.477012 0.930556
41 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.47486 0.837838
42 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.473988 0.873239
43 ALA VAL PRO TRP 0.472603 0.8
44 GLU LEU ASP HIS TRP ALA SER 0.472393 0.774648
45 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.469512 0.928571
46 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.469274 0.837838
47 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.468927 0.792208
48 ARG LEU TRP SER 0.466667 0.684211
49 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.465909 0.77027
50 GLU LEU ASP ORN TRP ALA SER 0.465839 0.785714
51 GLU LEU ASP LYS TRP ALA SER 0.462963 0.8
52 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.462428 0.901408
53 MET HIS PRO ALA GLN THR SER GLN TRP 0.462366 0.88
54 GLN MET PRO THR GLU ASP GLU TYR 0.461538 0.837838
55 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.460674 0.842857
56 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.458333 0.814286
57 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.458333 0.857143
58 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.458101 0.914286
59 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.457895 0.822785
60 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.457447 0.763158
61 THR PRO TYR ASP ILE ASN GLN MET LEU 0.457143 0.84
62 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.456647 0.866667
63 GLY LEU MET TRP LEU SER TYR PHE VAL 0.455621 0.797297
64 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.455026 0.842105
65 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.454054 0.873239
66 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.454054 0.873239
67 ARG LEU TYR HIS SEP LEU PRO ALA 0.453039 0.792683
68 ALA LEU ASP LYS TRP ALA SER 0.45283 0.8
69 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.452514 0.866667
70 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.451807 0.871429
71 ALA LEU ASP LYS TRP ASP 0.45098 0.757143
72 ACE PRO TRP ALA THR CYS ASP SER NH2 0.450292 0.876712
73 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.450262 0.835443
74 SER PRO ILE VAL PRO SER PHE ASP MET 0.447674 0.826667
75 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.447514 0.857143
76 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.446429 0.797297
77 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.446429 0.9
78 GLU ASN ASP LYS TRP ALA SER 0.445122 0.785714
79 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.445087 0.858974
80 GLU ALA ASP PRO THR GLY HIS SER TYR 0.445055 0.929577
81 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.443243 0.7125
82 SER SER VAL VAL GLY VAL TRP TYR LEU 0.443114 0.828571
83 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.442708 0.789474
84 GLU LEU ASP LYS TRP ALA ASN 0.442424 0.785714
85 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.441026 0.814815
86 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.440678 0.786667
87 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.440252 0.771429
88 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.440217 0.814815
89 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.44 0.773333
90 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.439306 0.756757
91 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.438202 0.916667
92 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.437186 0.792208
93 GLU LEU ASP NRG TRP ALA SER 0.436782 0.678571
94 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.436464 0.929577
95 GLU ALA ASP LYS TRP GLN SER 0.436364 0.771429
96 SER SER VAL ILE GLY VAL TRP TYR LEU 0.436047 0.816901
97 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.436047 0.757143
98 MET TRP ARG PRO TRP 0.436047 0.6875
99 ASP GLU ASP LYS TRP ASP ASP PHE 0.435897 0.714286
100 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.435754 0.930556
101 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.435028 0.873239
102 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.434783 0.885714
103 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.432584 0.776316
104 ASP TRP ASN 0.431655 0.642857
105 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.430851 0.789474
106 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.43 0.82716
107 PRO ALA TRP ASP GLU THR ASN LEU 0.428571 0.857143
108 PRO ALA TRP LEU PHE GLU ALA 0.426901 0.771429
109 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.426136 0.929577
110 ASP ASN TRP GLN ASN GLY THR SER 0.42515 0.785714
111 GLU GLN ASP LYS TRP ALA SER 0.42515 0.771429
112 GLU PRO VAL GLU THR THR ASP TYR 0.424242 0.871429
113 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.423645 0.82716
114 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.423529 0.859155
115 PRO GLN PHE SER LEU TRP LYS ARG 0.423529 0.828571
116 GLN ASN TYR PRO ILE VAL GLN 0.421687 0.859155
117 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.421348 0.830986
118 VAL PRO LEU ARG PRO MET THR TYR 0.421348 0.7875
119 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.420455 0.779221
120 MET LEU ILE TYR SER MET TRP GLY LYS 0.420213 0.826667
121 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.420118 0.887324
122 ASP LEU PRO PHE 0.42 0.771429
123 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.41954 0.871429
124 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.41954 0.871429
125 MDL 0.419355 0.675325
126 GLU LEU GLU LYS TRP ALA SER 0.418182 0.785714
127 LEU PRO SER PHE GLU THR ALA LEU 0.417647 0.871429
128 DHI PRO PHE HIS LEU LEU VAL TYR 0.417582 0.873239
129 ALA ALA TRP LEU PHE GLU ALA 0.417178 0.671429
130 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.416216 0.875
131 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.415205 0.901408
132 ALA TRP LEU PHE GLU ALA 0.415094 0.671429
133 ASN ARG PRO ILE LEU SER LEU 0.414634 0.766234
134 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.413978 0.857143
135 TYR TYR SER ILE ILE PRO HIS SER ILE 0.413793 0.930556
136 TYR PRO TYR 0.413043 0.771429
137 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.413043 0.887324
138 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.411765 0.831169
139 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.410526 0.846154
140 SER LEU LEU MET TRP ILE THR GLN SER 0.410405 0.746667
141 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.409836 0.929577
142 GLU LEU ASP LYS TRP ALA GLY 0.409639 0.732394
143 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.408805 0.8
144 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.408602 0.929577
145 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.408284 0.842857
146 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.408046 0.746479
147 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.407609 0.873239
148 LEU ASN PHE PRO ILE SER PRO 0.407407 0.887324
149 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.40678 0.828571
150 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.40625 0.849315
151 PRO SER TYR SEP PRO THR SEP PRO SER 0.405882 0.792208
152 ACE ASN TRP GLU THR PHE 0.404908 0.732394
153 ASN LEU VAL PRO SER VAL ALA THR VAL 0.404908 0.857143
154 ALA SER ASN GLU ASN TRP GLU THR MET 0.404762 0.756757
155 TYR TYR SER ILE ALA PRO HIS SER ILE 0.404494 0.90411
156 ARG THR PHE SER PRO THR TYR GLY LEU 0.404372 0.868421
157 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.403846 0.676056
158 8LR GLY TRP TYR XSN 0.403509 0.7375
159 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.403409 0.873239
160 PRO GLY LEU TRP 0.402597 0.757143
161 PRO SER ARG TRP 0.402516 0.697368
162 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.402299 0.757143
163 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.402235 0.847222
164 TYR TRP ALA ALA ALA ALA 0.401316 0.657143
165 LEU PRO PHE ASP LYS SER THR ILE MET 0.40107 0.826667
166 ARG VAL SER PRO SER THR SER TYR THR PRO 0.4 0.857143
167 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.4 0.929577
Similar Ligands (3D)
Ligand no: 1; Ligand: ASN ASP TRP LEU LEU PRO SER TYR; 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 : 4EOY; Ligand: ASN ASP TRP LEU LEU PRO SER TYR; 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: 4eoy.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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