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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 1443 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 1205 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 1039 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: 163
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 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.601156 0.914286
4 THR LEU PRO TRP ASP LEU TRP THR THR 0.597403 0.928571
5 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.553073 0.891892
6 PRO GLN PRO VAL ASP SER TRP VAL 0.548781 0.914286
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 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.538012 0.881579
10 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.532164 0.916667
11 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.531429 0.929577
12 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.519337 0.828947
13 GLY SER ASP PRO TRP LYS 0.519231 0.871429
14 ASN GLN DPR TRP GLN 0.51634 0.785714
15 PHE SER ASP PRO TRP GLY GLY 0.515337 0.885714
16 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.514793 0.74026
17 TRP GLU TYR ILE PRO ASN VAL 0.51462 0.929577
18 GLU LEU ASP HOX TRP ALA SER 0.512658 0.75
19 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.509434 0.814286
20 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.508772 0.857143
21 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.508197 0.815789
22 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.502645 0.8125
23 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.5 0.871429
24 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.5 0.914286
25 ARG PHE PRO LEU THR PHE GLY TRP 0.5 0.855263
26 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.497355 0.857143
27 ASP SER TRP LYS ASP GLY CYS TYR 0.497006 0.816901
28 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.494444 0.828947
29 TRP PRO TRP 0.489209 0.757143
30 SER TRP PHE PRO 0.483221 0.857143
31 ILE SER PRO ARG THR LEU ASP ALA TRP 0.481283 0.857143
32 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.48 0.857143
33 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.479592 0.87013
34 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.479381 0.857143
35 HIS SER ILE THR TYR LEU LEU PRO VAL 0.477012 0.930556
36 GLU TYR GLY PRO LYS TRP ASN LYS 0.473988 0.885714
37 ALA VAL PRO TRP 0.472603 0.8
38 GLU LEU ASP HIS TRP ALA SER 0.472393 0.774648
39 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.469512 0.928571
40 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.469274 0.837838
41 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.468927 0.792208
42 ARG LEU TRP SER 0.466667 0.684211
43 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.465909 0.77027
44 GLU LEU ASP ORN TRP ALA SER 0.465839 0.785714
45 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.465753 0.685714
46 GLU LEU ASP LYS TRP ALA SER 0.462963 0.8
47 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.462428 0.901408
48 MET HIS PRO ALA GLN THR SER GLN TRP 0.462366 0.88
49 GLN MET PRO THR GLU ASP GLU TYR 0.461538 0.837838
50 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.460674 0.842857
51 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.459302 0.757143
52 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.458333 0.814286
53 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.458333 0.857143
54 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.458101 0.914286
55 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.457895 0.822785
56 SER TRP PHE GLN THR ASP LEU 0.457831 0.8
57 THR PRO TYR ASP ILE ASN GLN MET LEU 0.457143 0.84
58 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.456647 0.866667
59 GLY LEU MET TRP LEU SER TYR PHE VAL 0.455621 0.797297
60 ASP GLU ASP LYS TRP ASP ASP PHE 0.454545 0.714286
61 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.454054 0.873239
62 SER ASP ILE LEU PHE PRO ALA ASP SER 0.453988 0.84507
63 ARG LEU TYR HIS SEP LEU PRO ALA 0.453039 0.792683
64 ALA LEU ASP LYS TRP ALA SER 0.45283 0.8
65 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.452514 0.866667
66 ALA LEU ASP LYS TRP ASP 0.45098 0.757143
67 ACE PRO TRP ALA THR CYS ASP SER NH2 0.450292 0.876712
68 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.450262 0.835443
69 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.449735 0.859155
70 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.449198 0.868421
71 SER PRO ILE VAL PRO SER PHE ASP MET 0.447674 0.826667
72 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.447514 0.857143
73 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.446927 0.818182
74 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.446429 0.9
75 GLU ASN ASP LYS TRP ALA SER 0.445122 0.785714
76 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.445087 0.858974
77 GLU ALA ASP PRO THR GLY HIS SER TYR 0.445055 0.929577
78 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.443243 0.7125
79 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.443182 0.943662
80 SER SER VAL VAL GLY VAL TRP TYR LEU 0.443114 0.828571
81 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.442708 0.789474
82 GLU LEU ASP LYS TRP ALA ASN 0.442424 0.785714
83 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.441026 0.814815
84 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.440252 0.771429
85 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.440217 0.814815
86 GLU PRO GLN ALA PRO TRP MET GLU 0.44 0.773333
87 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.44 0.773333
88 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.43949 0.8
89 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.439306 0.756757
90 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.438202 0.916667
91 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.437186 0.792208
92 GLU LEU ASP NRG TRP ALA SER 0.436782 0.678571
93 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.436464 0.929577
94 GLU ALA ASP LYS TRP GLN SER 0.436364 0.771429
95 SER SER VAL ILE GLY VAL TRP TYR LEU 0.436047 0.816901
96 MET TRP ARG PRO TRP 0.436047 0.6875
97 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.435754 0.930556
98 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.435028 0.873239
99 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.434783 0.885714
100 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.432584 0.776316
101 ASP TRP ASN 0.431655 0.642857
102 GLU ASP ASN ASP TRP ASN 0.431655 0.642857
103 MET ASN TRP ASN ILE 0.431507 0.676056
104 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.430851 0.789474
105 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.43 0.82716
106 PRO ALA TRP ASP GLU THR ASN LEU 0.428571 0.857143
107 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.427711 0.842857
108 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.426966 0.831169
109 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.426136 0.929577
110 GLU GLN ASP LYS TRP ALA SER 0.42515 0.771429
111 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.423645 0.82716
112 PRO GLN PHE SER LEU TRP LYS ARG 0.423529 0.828571
113 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.423529 0.859155
114 GLN ASN TYR PRO ILE VAL GLN 0.421687 0.859155
115 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.421348 0.830986
116 VAL PRO LEU ARG PRO MET THR TYR 0.421348 0.7875
117 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.420732 0.742857
118 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.420455 0.779221
119 MET LEU ILE TYR SER MET TRP GLY LYS 0.420213 0.826667
120 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.41954 0.871429
121 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.41954 0.871429
122 MDL 0.419355 0.675325
123 GLU LEU GLU LYS TRP ALA SER 0.418182 0.785714
124 LEU PRO SER PHE GLU THR ALA LEU 0.417647 0.871429
125 DHI PRO PHE HIS LEU LEU VAL TYR 0.417582 0.873239
126 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.416216 0.875
127 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.415205 0.901408
128 TYR GLU TRP 0.414966 0.671429
129 ASN ARG PRO ILE LEU SER LEU 0.414634 0.766234
130 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.413978 0.857143
131 TYR TYR SER ILE ILE PRO HIS SER ILE 0.413793 0.930556
132 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.413793 0.930556
133 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.413408 0.774648
134 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.413043 0.887324
135 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.411765 0.831169
136 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.410526 0.846154
137 SER LEU LEU MET TRP ILE THR GLN SER 0.410405 0.746667
138 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.409836 0.929577
139 GLU LEU ASP LYS TRP ALA GLY 0.409639 0.732394
140 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.408602 0.929577
141 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.408046 0.746479
142 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.407609 0.873239
143 LEU ASN PHE PRO ILE SER PRO 0.407407 0.887324
144 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.40678 0.828571
145 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.40625 0.849315
146 PRO SER TYR SEP PRO THR SEP PRO SER 0.405882 0.792208
147 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.405063 0.728571
148 ACE ASN TRP GLU THR PHE 0.404908 0.732394
149 ASN LEU VAL PRO SER VAL ALA THR VAL 0.404908 0.857143
150 ALA SER ASN GLU ASN TRP GLU THR MET 0.404762 0.756757
151 TYR TYR SER ILE ALA PRO HIS SER ILE 0.404494 0.90411
152 ARG THR PHE SER PRO THR TYR GLY LEU 0.404372 0.868421
153 8LR GLY TRP TYR XSN 0.403509 0.7375
154 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.403409 0.873239
155 ASP ASP LEU TYR GLY 0.402778 0.685714
156 PRO GLY LEU TRP 0.402597 0.757143
157 PRO SER ARG TRP 0.402516 0.697368
158 VAL TYR PRO IAS HIS ALA 0.402367 0.887324
159 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.402235 0.847222
160 TYR TRP ALA ALA ALA ALA 0.401316 0.657143
161 LEU PRO PHE ASP LYS SER THR ILE MET 0.40107 0.826667
162 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.401042 0.730769
163 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.4 0.929577
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: 61
This union binding pocket(no: 1) in the query (biounit: 4eoy.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5VKM GAL SIA None
2 2BHW XAT None
3 2OFV 242 None
4 1USF FMN None
5 1USF NAP None
6 5YW5 ADE None
7 4DE3 DN8 None
8 2H5Z CTO None
9 1NB9 RBF None
10 1NB9 ADP None
11 1DTL BEP None
12 2XUA SHF None
13 2BHW NEX None
14 4E1N TQX 2.34375
15 5U75 SIA GAL NDG FUC 3.125
16 3BPX SAL 3.125
17 4PJT 2YQ 3.90625
18 3RS8 ALA TRP LEU PHE GLU ALA 3.90625
19 2D37 FMN 3.90625
20 2D37 NAD 3.90625
21 6C8X BVR 4.0404
22 2BVE PH5 4.20168
23 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 4.6875
24 2HHP FLC 4.6875
25 2ART LPA AMP 4.6875
26 3ZOD FMN 4.6875
27 3ZOD HQE 4.6875
28 3JQQ FAD 4.6875
29 1XOC VAL ASP SER LYS ASN THR SER SER TRP 4.6875
30 3PE2 E1B 5.46875
31 4OHU 2TK 5.46875
32 4OHU NAD 5.46875
33 5FA6 NAP 6.25
34 5FA6 FMN 6.25
35 5FA6 FAD 6.25
36 2XOC ADE 6.25
37 4R57 ACO 6.25
38 4OIV XX9 6.25
39 2RDG NDG FUC SIA GAL 6.25
40 1ELI PYC 7.03125
41 2VNI FAD 7.03125
42 2VNI A2P 7.03125
43 4NZ6 DLY 9.375
44 3TDC 0EU 10.1562
45 1SS4 GSH 10.1562
46 4LSJ LSJ 10.1562
47 3OV6 MK0 10.1562
48 2EW5 Y12 10.1562
49 5LX9 OLB 10.9375
50 3BNK FMN 10.9375
51 5VW2 NAP 11.7188
52 5VW2 FDA 11.7188
53 3FJO FAD 13.2812
54 4P8K FAD 14.8438
55 4P8K 38C 14.8438
56 1HK8 DGT 14.8438
57 1N13 AG2 15.0442
58 2QQC AG2 15.1786
59 1F20 FAD 19.5312
60 1TLL FAD 19.5312
61 3N75 G4P 21.875
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