Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE E:1007;
L:1008;
I:1007;
L:1009;
L:1010;
K:1009;
G:1009;
K:1010;
B:1006;
E:1008;
D:1008;
B:1007;
F:1006;
D:1007;
C:1007;
I:1008;
A:1008;
J:1008;
C:1006;
G:1007;
G:1008;
H:1007;
A:1009;
J:1007;
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;
submit data
238.278 C10 H22 O6 C(COC...
ZN B:1003;
L:1002;
A:1003;
E:1003;
C:1002;
G:1002;
L:1003;
F:1003;
H:1002;
I:1003;
C:1003;
J:1002;
I:1002;
D:1003;
A:1002;
F:1002;
H:1003;
K:1003;
K:1002;
J:1003;
B:1002;
E:1002;
G:1003;
D:1002;
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...
SO4 D:1005;
K:1006;
I:1005;
K:1008;
L:1006;
J:1006;
J:1005;
E:1006;
C:1005;
A:1005;
D:1006;
K:1005;
B:1005;
I:1006;
A:1007;
F:1005;
G:1005;
H:1005;
H:1006;
L:1007;
L:1005;
E:1005;
K:1007;
A:1006;
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;
submit data
96.063 O4 S [O-]S...
CO3 F:1004;
E:1004;
A:1004;
I:1004;
D:1004;
J:1004;
G:1004;
C:1004;
L:1004;
B:1004;
H:1004;
K:1004;
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)...
4U5 I:1001;
B:1001;
L:1001;
J:1001;
K:1001;
G:1001;
E:1001;
A:1001;
D:1001;
C:1001;
F:1001;
H:1001;
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 = 0.0072 uM
330.382 C17 H22 N4 O3 CC(C)...
GOL G:1006;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: 4U5; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 4U5 1 1
2 4SY 0.692308 0.885246
3 4TM 0.6 0.767857
4 4TL 0.590909 0.66129
5 R5V 0.552239 0.946429
6 4TK 0.540984 0.672414
7 4U6 0.513158 0.672131
8 4SA 0.430556 0.645161
9 4SZ 0.402597 0.602941
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: 1
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
Pocket No.: 2; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zy1.bio1) has 196 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zy1.bio1) has 69 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4zy1.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4zy1.bio1) has 66 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4zy1.bio1) has 100 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4zy1.bio2) has 197 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4zy1.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4zy1.bio2) has 103 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4zy1.bio2) has 136 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4zy1.bio2) has 105 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4zy1.bio2) has 71 residues
No: Leader PDB Ligand Sequence Similarity
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