Receptor
PDB id Resolution Class Description Source Keywords
4K3N 2 Å EC: 3.4.11.1 PHOSPHONIC ARGININE MIMETICS AS INHIBITORS OF THE M17 AMINOP FROM PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM 3D7 AMINOPEPTIDASE LEUCYL AMINOPEPTIDASE PROTEASE HYDROLASE-HINHIBITOR COMPLEX
Ref.: SYNTHESIS AND STRUCTURE-ACTIVITY RELATIONSHIPS OF P ARGININE MIMETICS AS INHIBITORS OF THE M1 AND M17 AMINOPEPTIDASES FROM PLASMODIUM FALCIPARUM. J.MED.CHEM. V. 56 5213 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:1001;
A:1003;
F:1001;
L:1003;
E:1003;
K:1001;
L:1001;
K:1003;
G:1003;
E:1001;
J:1001;
I:1001;
H:1001;
C:1001;
H:1003;
J:1003;
A:1001;
B:1003;
D:1003;
G:1001;
D:1001;
F:1003;
C:1003;
I:1003;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
1PE D:1007;
C:1007;
K:1009;
F:1007;
A:1009;
G:1009;
G:1010;
F:1008;
I:1007;
L:1009;
I:1008;
J:1006;
D:1008;
E:1007;
J:1008;
J:1007;
F:1006;
K:1007;
G:1008;
F:1009;
L:1006;
L:1007;
D:1009;
K:1008;
E:1008;
J:1009;
I:1009;
C:1006;
G:1011;
E:1009;
A:1010;
L:1008;
C:1008;
K:1010;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
CO3 I:1002;
K:1002;
C:1002;
H:1002;
B:1002;
J:1002;
G:1002;
D:1002;
F:1002;
E:1002;
A:1002;
L:1002;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
60.009 C O3 C(=O)...
SO4 K:1006;
D:1006;
L:1005;
H:1005;
I:1006;
A:1006;
E:1005;
A:1005;
B:1005;
G:1006;
E:1006;
K:1005;
G:1005;
A:1007;
J:1005;
I:1005;
F:1005;
G:1007;
D:1005;
C:1005;
A:1008;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
2PE D:1010;
H:1006;
I:1010;
B:1006;
C:1009;
E:1010;
H:1007;
J:1010;
D:1012;
D:1011;
B:1007;
F:1010;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
414.488 C18 H38 O10 C(COC...
1OT D:1004;
J:1004;
B:1004;
K:1004;
H:1004;
E:1004;
F:1004;
I:1004;
G:1004;
A:1004;
C:1004;
L:1004;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 0.011 uM
253.194 C10 H12 N3 O3 P c1cnn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZY1 2.5 Å EC: 3.4.11.1 X-RAY CRYSTAL STRUCTURE OF PFA-M17 IN COMPLEX WITH HYDROXAMI BASED INHIBITOR 10R PLASMODIUM FALCIPARUM FCB1/COLUMBIA M17 LEUCYL-AMINOPEPTIDASE PROTEASE INHIBITOR HYDROXAMIC AHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: POTENT DUAL INHIBITORS OF PLASMODIUM FALCIPARUM M1 AMINOPEPTIDASES THROUGH OPTIMIZATION OF S1 POCKET INTERACTIONS. EUR.J.MED.CHEM. V. 110 43 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3T8W Ki = 330 nM DGZ C57 H67 N7 O10 C#CCCCC(=O....
2 6EEE Ki = 28.9 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
3 4R76 Ki = 0.014 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
4 6EE2 Ki = 195 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
5 4ZY0 Ki = 0.0091 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
6 4ZY2 Ki = 0.06 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
7 3KR4 Ki = 25 nM BES C16 H24 N2 O4 CC(C)C[C@@....
8 4K3N Ki = 0.011 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
9 4ZY1 Ki = 0.0072 uM 4U5 C17 H22 N4 O3 CC(C)(C)C(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3T8W Ki = 330 nM DGZ C57 H67 N7 O10 C#CCCCC(=O....
2 6EEE Ki = 28.9 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
3 4R76 Ki = 0.014 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
4 6EE2 Ki = 195 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
5 4ZY0 Ki = 0.0091 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
6 4ZY2 Ki = 0.06 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
7 3KR4 Ki = 25 nM BES C16 H24 N2 O4 CC(C)C[C@@....
8 4K3N Ki = 0.011 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
9 4ZY1 Ki = 0.0072 uM 4U5 C17 H22 N4 O3 CC(C)(C)C(....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3T8W Ki = 330 nM DGZ C57 H67 N7 O10 C#CCCCC(=O....
2 6EEE Ki = 28.9 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
3 4R76 Ki = 0.014 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
4 6EE2 Ki = 195 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
5 4ZY0 Ki = 0.0091 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
6 4ZY2 Ki = 0.06 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
7 3KR4 Ki = 25 nM BES C16 H24 N2 O4 CC(C)C[C@@....
8 4K3N Ki = 0.011 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
9 4ZY1 Ki = 0.0072 uM 4U5 C17 H22 N4 O3 CC(C)(C)C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1OT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1OT 1 1
2 R5V 0.444444 0.633333
3 1OU 0.415094 0.612245
4 Q02 0.404255 0.604651
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 4zy1.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
Pocket No.: 2; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 4zy1.bio1) has 196 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
Pocket No.: 3; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 4zy1.bio1) has 69 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
Pocket No.: 4; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 4zy1.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
Pocket No.: 5; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 5) in the query (biounit: 4zy1.bio1) has 66 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
Pocket No.: 6; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 6) in the query (biounit: 4zy1.bio1) has 100 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
Pocket No.: 7; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 7) in the query (biounit: 4zy1.bio2) has 197 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
Pocket No.: 8; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 13
This union binding pocket(no: 8) in the query (biounit: 4zy1.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTH BB2 31.4176
Pocket No.: 9; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 9) in the query (biounit: 4zy1.bio2) has 103 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
Pocket No.: 10; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 10) in the query (biounit: 4zy1.bio2) has 136 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
Pocket No.: 11; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 11) in the query (biounit: 4zy1.bio2) has 105 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
Pocket No.: 12; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 19
This union binding pocket(no: 12) in the query (biounit: 4zy1.bio2) has 71 residues
No: Leader PDB Ligand Sequence Similarity
1 5NTD BES 29.9424
2 5NTD BES 29.9424
3 5NTD BES 29.9424
4 5NTD BES 29.9424
5 5NTD BES 29.9424
6 5NTD BES 29.9424
7 5NTD BES 29.9424
8 5NTD BES 29.9424
9 5NTD BES 29.9424
10 5NTD BES 29.9424
11 5NTD BES 29.9424
12 5NTD BES 29.9424
13 5NTD BES 29.9424
14 5NTD BES 29.9424
15 5NTD BES 29.9424
16 5NTD BES 29.9424
17 5NTD BES 29.9424
18 5NTD BES 29.9424
19 5NTH BB2 31.4176
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