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 1256 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 1068 families.
1 4EOY - ASN ASP TRP LEU LEU PRO SER TYR n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 5GMV Kd = 1.78 uM ASP SEP TYR GLU VAL LEU ASP LEU n/a n/a
5 5L83 - ASP TRP GLU ILE VAL n/a n/a
6 5LXI - GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU n/a n/a
7 5LXH - GLU ASP GLU ASP PHE GLU ILE LEU SER LEU n/a n/a
8 4EOY - ASN ASP TRP LEU LEU PRO SER TYR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASN ASP TRP LEU LEU PRO SER TYR; Similar ligands found: 171
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 0.651007 0.915493
3 MET TYR TRP TYR PRO TYR 0.623288 0.797297
4 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.616766 0.885714
5 THR LEU PRO TRP ASP LEU TRP THR THR 0.598684 0.914286
6 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.548023 0.878378
7 GLY SER ASP PRO TRP LYS 0.54 0.857143
8 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.532258 0.883117
9 TRP GLU TYR ILE PRO ASN VAL 0.526946 0.929577
10 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.526316 0.916667
11 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.526012 0.929577
12 GLU LEU ASP HOX TRP ALA SER 0.525974 0.75
13 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.525714 0.828947
14 PRO GLN PRO VAL ASP SER TRP VAL 0.52381 0.914286
15 ALA PRO ALA TRP LEU PHE GLU ALA 0.521212 0.816901
16 ARG TYR PRO LEU THR PHE GLY TRP 0.519553 0.881579
17 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.518072 0.74026
18 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.51634 0.9
19 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.516129 0.8
20 PHE SER ASP PRO TRP GLY GLY 0.515528 0.871429
21 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.502959 0.842857
22 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.5 0.8125
23 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.497175 0.873239
24 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.497006 0.857143
25 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.491979 0.857143
26 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.487654 0.859155
27 GLU LEU ASP LYS TRP ALA SER 0.487013 0.785714
28 ARG PHE PRO LEU THR PHE GLY TRP 0.486034 0.855263
29 GLU LEU ASP HIS TRP ALA SER 0.484277 0.760563
30 SER TRP PHE PRO 0.482993 0.842857
31 HIS SER ILE THR TYR LEU LEU PRO VAL 0.482558 0.916667
32 GLU LEU ASP ORN TRP ALA SER 0.480769 0.771429
33 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.480447 0.828947
34 TRP PRO TRP 0.478261 0.742857
35 ASP GLU ASP LYS TRP ASP ASP PHE 0.47619 0.685714
36 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.475904 0.821918
37 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.47541 0.815789
38 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.475309 0.928571
39 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.474227 0.87013
40 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.473988 0.842857
41 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.472727 0.842857
42 ALA VAL PRO TRP 0.472222 0.771429
43 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.470588 0.901408
44 ILE SER PRO ARG THR LEU ASP ALA TRP 0.470588 0.857143
45 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.469613 0.842105
46 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.469613 0.868421
47 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.469136 0.8
48 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.468531 0.671429
49 GLU ASN ASP LYS TRP ALA SER 0.467949 0.785714
50 ALA LEU ASP LYS TRP ALA SER 0.467105 0.785714
51 ARG LEU TRP SER 0.465753 0.684211
52 GLU LEU ASP LYS TRP ALA ASN 0.464968 0.771429
53 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.464706 0.773333
54 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.464286 0.757143
55 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.463277 0.914286
56 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.462428 0.828571
57 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.460227 0.915493
58 MET HIS PRO ALA GLN THR SER GLN TRP 0.459016 0.88
59 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.457895 0.857143
60 ARG LEU TYR HIS SEP LEU PRO ALA 0.457627 0.792683
61 ALA LEU ASP LYS TRP ASP 0.455782 0.728571
62 GLU ALA ASP LYS TRP GLN SER 0.455696 0.771429
63 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.454545 0.77027
64 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.454545 0.842857
65 GLN MET PRO THR GLU ASP GLU TYR 0.452381 0.837838
66 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.450867 0.866667
67 SER ASP ILE LEU PHE PRO ALA ASP SER 0.450617 0.830986
68 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.450292 0.858974
69 GLU ALA ASP PRO THR GLY HIS SER TYR 0.45 0.915493
70 GLY LEU MET TRP LEU SER TYR PHE VAL 0.449704 0.783784
71 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.448276 0.859155
72 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.448087 0.873239
73 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.448052 0.857143
74 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.448052 0.785714
75 GLU LEU ASP NRG TRP ALA SER 0.447059 0.678571
76 GLU GLN ASP LYS TRP ALA SER 0.446541 0.771429
77 GLU PRO GLN ALA PRO TRP MET GLU 0.445087 0.773333
78 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.44385 0.830986
79 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.443182 0.943662
80 SER SER VAL VAL GLY VAL TRP TYR LEU 0.442424 0.814286
81 SER SER VAL ILE GLY VAL TRP TYR LEU 0.441176 0.802817
82 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.440678 0.916667
83 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.439153 0.789474
84 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.438503 0.763158
85 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.4375 0.859155
86 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.436464 0.810127
87 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.436464 0.814815
88 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.435028 0.915493
89 MET TRP ARG PRO TRP 0.434524 0.6875
90 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.433526 0.929577
91 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.433333 0.861111
92 GLU LEU GLU LYS TRP ALA SER 0.433121 0.771429
93 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.432749 0.756757
94 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.431472 0.792208
95 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.43125 0.757143
96 THR PRO TYR ASP ILE ASN GLN MET LEU 0.430168 0.84
97 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.430052 0.814815
98 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.429448 0.828571
99 GLN ASN TYR PRO ILE VAL GLN 0.429448 0.859155
100 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.429412 0.831169
101 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.428571 0.866667
102 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.427778 0.916667
103 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.427746 0.779221
104 GLU LEU ASP LYS TRP ALA GLY 0.427673 0.71831
105 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.426829 0.714286
106 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.42623 0.7125
107 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.426035 0.842105
108 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.426035 0.901408
109 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.426035 0.859155
110 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.426035 0.873239
111 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.425287 0.835616
112 MDL 0.424837 0.675325
113 TYR TYR SER ILE ILE PRO HIS SER ILE 0.424419 0.916667
114 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.424419 0.916667
115 ASP ASN TRP GLN ASN GLY THR SER 0.424242 0.785714
116 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.423729 0.831169
117 GLU ASP ASN ASP TRP ASN 0.423358 0.642857
118 ASP TRP ASN 0.423358 0.642857
119 LEU PRO PHE ASP LYS SER THR ILE MET 0.423077 0.813333
120 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.42246 0.833333
121 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.421622 0.789474
122 MET LEU ILE TYR SER MET TRP GLY LYS 0.420765 0.813333
123 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.420765 0.857143
124 DHI PRO PHE HIS LEU LEU VAL TYR 0.420765 0.859155
125 MET ASN TRP ASN ILE 0.42069 0.676056
126 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.41954 0.760563
127 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.41954 0.857143
128 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.41954 0.857143
129 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.419192 0.82716
130 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.417143 0.859155
131 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.41573 0.774648
132 PRO ALA TRP LEU PHE GLU ALA 0.415205 0.742857
133 ALA TRP LEU PHE GLU ALA 0.414013 0.657143
134 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.412935 0.82716
135 ASP SER TRP LYS ASP GLY CYS TYR 0.412121 0.763889
136 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.411429 0.859155
137 ASN ARG PRO ILE LEU SER LEU 0.411043 0.766234
138 TYR GLU TRP 0.410959 0.657143
139 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.410811 0.915493
140 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.410405 0.746479
141 GLU LEU ASP LYS TYR ALA SER 0.410256 0.728571
142 GLY SER ASP PRO PHE LYS 0.410256 0.8
143 ASN LEU VAL PRO SER VAL ALA THR VAL 0.409938 0.857143
144 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.409836 0.873239
145 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.409357 0.828571
146 ILE THR ASP GLN VAL PRO PHE SER VAL 0.409091 0.859155
147 ASP ASP LEU TYR GLY 0.408451 0.671429
148 ASP ARG VAL TYR ILE HIS PRO PHE 0.408377 0.844156
149 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.407821 0.84507
150 LEU PRO PHE ASP LYS THR THR ILE MET 0.407821 0.786667
151 ALA ALA TRP LEU PHE GLU ALA 0.407407 0.657143
152 LEU ASN PHE PRO ILE SER PRO 0.407407 0.887324
153 TYR TRP ALA ALA ALA ALA 0.406667 0.642857
154 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.406452 0.728571
155 CYS THR GLU LEU LYS LEU SER ASP TYR 0.406061 0.732394
156 TYR PRO TYR 0.405797 0.757143
157 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.405405 0.887324
158 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.404494 0.914286
159 ARG ARG ARG ARG SER TRP TYR 0.403727 0.723684
160 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.403509 0.75
161 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.403409 0.830986
162 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.402685 0.71831
163 TRP ASP ILE PRO PHE 0.402685 0.71831
164 ARG VAL SER PRO SER THR SER TYR THR PRO 0.402516 0.857143
165 LYS PRO HIS SER ASP 0.402516 0.816901
166 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.402367 0.873239
167 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.402116 0.730769
168 SER LEU LEU MET TRP ILE THR GLN SER 0.401163 0.746667
169 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.401163 0.830986
170 LEU SER SER PRO VAL THR LYS SER PHE 0.4 0.857143
171 8LR GLY TRP TYR XSN 0.4 0.7375
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: 19
This union binding pocket(no: 1) in the query (biounit: 4eoy.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OFV 242 0.02265 0.4136 None
2 1NB9 ADP 0.04357 0.40176 None
3 1NB9 RBF 0.04357 0.40176 None
4 2XUA SHF 0.01919 0.40097 None
5 5U75 SIA GAL NDG FUC 0.003612 0.42883 3.125
6 2D37 NAD 0.023 0.40629 3.90625
7 2D37 FMN 0.02167 0.40629 3.90625
8 2BVE PH5 0.003668 0.43251 4.20168
9 2HHP FLC 0.03774 0.40985 4.6875
10 3ZOD HQE 0.0221 0.40586 4.6875
11 3JQQ FAD 0.04284 0.40307 4.6875
12 4NZ6 DLY 0.01196 0.41223 9.375
13 3TDC 0EU 0.00004658 0.56649 10.1562
14 1SS4 GSH 0.0001201 0.46331 10.1562
15 3OV6 MK0 0.02783 0.40453 10.1562
16 2EW5 Y12 0.01717 0.40048 10.1562
17 3FJO FAD 0.01218 0.40584 13.2812
18 1TLL FAD 0.01686 0.40263 19.5312
19 3N75 G4P 0.01108 0.41026 21.875
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