Receptor
PDB id Resolution Class Description Source Keywords
4ZW3 1.8 Å EC: 3.4.11.- X-RAY CRYSTAL STRUCTURE OF PFA-M1 IN COMPLEX WITH HYDROXAMIC BASED INHIBITOR 9B PLASMODIUM FALCIPARUM (ISOLATE FCB1 / COLUMBIA) M1 ALANYL-AMINOPEPTIDASE PROTEASE INHIBITOR HYDROXAMIC ACHYDROLASE-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
GOL A:1104;
A:1103;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:1102;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
4S9 A:1101;
Valid;
none;
Ki = 0.027 uM
345.189 C13 H17 Br N2 O4 CC(C)...
PO4 A:1106;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
MG A:1105;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZW3 1.8 Å EC: 3.4.11.- X-RAY CRYSTAL STRUCTURE OF PFA-M1 IN COMPLEX WITH HYDROXAMIC BASED INHIBITOR 9B PLASMODIUM FALCIPARUM (ISOLATE FCB1 / COLUMBIA) M1 ALANYL-AMINOPEPTIDASE PROTEASE INHIBITOR HYDROXAMIC ACHYDROLASE-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 (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6EA1 Ki = 331 nM J0Y C17 H11 F7 N2 O3 c1cc(ccc1c....
2 4K5N Ki = 127 uM 1OU C8 H13 N4 O3 P [H]/N=C(/N....
3 4R5T Ki = 0.8 uM R5T C16 H20 N4 O4 CC(C)(C)OC....
4 4ZX6 Ki = 5.4 uM 4U6 C20 H24 N4 O4 CC(C)(C)C(....
5 4K5P Ki = 345 uM 1OS C8 H12 N3 O3 P [H]/N=C(c1....
6 6EAB Ki = 431 nM J2D C20 H19 F3 N2 O4 c1cc(ccc1c....
7 4ZX5 Ki = 0.64 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
8 3EBH Ki = 478.2 nM BES C16 H24 N2 O4 CC(C)C[C@@....
9 6EE4 Ki = 202 nM J4S C19 H17 F3 N2 O3 c1cc(ccc1c....
10 4ZX4 Ki = 0.078 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
11 4ZW7 Ki = 19 uM 4SZ C19 H19 F3 N2 O4 CC(C)(C)OC....
12 4ZW3 Ki = 0.027 uM 4S9 C13 H17 Br N2 O4 CC(C)(C)OC....
13 6EED Ki = 812 nM J6A C22 H23 F3 N2 O3 c1cc(ccc1c....
14 4K5M Ki = 193 uM 1OV C5 H15 N4 O3 P [H]/N=C(/N....
15 4ZW8 Ki = 1.1 uM 4T2 C20 H24 N4 O5 CC(C)(C)OC....
16 4ZX3 Ki = 0.065 uM 4TK C13 H17 Br N2 O3 CC(C)(C)C(....
17 3Q44 Ki = 490 nM D50 C23 H30 N2 O5 CC(C)C[C@@....
18 6EE3 Ki = 137 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
19 3Q43 Ki = 43 nM D66 C17 H26 N2 O5 CC(C)C[C@@....
20 4ZW5 Ki = 37 uM 4SA C19 H22 N2 O4 CC(C)(C)OC....
21 4X2U - TOD C16 H22 N2 O6 CC(C)C[C@H....
22 6EE6 Ki = 216 nM J4P C21 H21 F3 N2 O3 c1cc(ccc1c....
23 3T8V Ki = 260 nM BTJ C54 H67 N7 O11 C[C@@H](C(....
24 4K5O Ki = 104 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
25 4R5X Ki = 5.5 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
26 6EA2 Ki = 285 nM J1G C20 H19 F3 N2 O3 c1cc(ccc1c....
27 3EBI Ki = 79 nM BEY C19 H24 N O4 P c1ccc(cc1)....
28 4ZW6 Ki = 1.9 uM 4SY C17 H22 N4 O4 CC(C)(C)OC....
29 6EAA Ki = 818 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
30 4R5V Ki = 0.7 uM R5V C16 H20 N4 O3 CC(C)(C)C(....
31 4K5L Ki = 11 uM 19N C6 H17 N4 O3 P [H]/N=C(N)....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6EA1 Ki = 331 nM J0Y C17 H11 F7 N2 O3 c1cc(ccc1c....
2 4K5N Ki = 127 uM 1OU C8 H13 N4 O3 P [H]/N=C(/N....
3 4R5T Ki = 0.8 uM R5T C16 H20 N4 O4 CC(C)(C)OC....
4 4ZX6 Ki = 5.4 uM 4U6 C20 H24 N4 O4 CC(C)(C)C(....
5 4K5P Ki = 345 uM 1OS C8 H12 N3 O3 P [H]/N=C(c1....
6 6EAB Ki = 431 nM J2D C20 H19 F3 N2 O4 c1cc(ccc1c....
7 4ZX5 Ki = 0.64 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
8 3EBH Ki = 478.2 nM BES C16 H24 N2 O4 CC(C)C[C@@....
9 6EE4 Ki = 202 nM J4S C19 H17 F3 N2 O3 c1cc(ccc1c....
10 4ZX4 Ki = 0.078 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
11 4ZW7 Ki = 19 uM 4SZ C19 H19 F3 N2 O4 CC(C)(C)OC....
12 4ZW3 Ki = 0.027 uM 4S9 C13 H17 Br N2 O4 CC(C)(C)OC....
13 6EED Ki = 812 nM J6A C22 H23 F3 N2 O3 c1cc(ccc1c....
14 4K5M Ki = 193 uM 1OV C5 H15 N4 O3 P [H]/N=C(/N....
15 4ZW8 Ki = 1.1 uM 4T2 C20 H24 N4 O5 CC(C)(C)OC....
16 4ZX3 Ki = 0.065 uM 4TK C13 H17 Br N2 O3 CC(C)(C)C(....
17 3Q44 Ki = 490 nM D50 C23 H30 N2 O5 CC(C)C[C@@....
18 6EE3 Ki = 137 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
19 3Q43 Ki = 43 nM D66 C17 H26 N2 O5 CC(C)C[C@@....
20 4ZW5 Ki = 37 uM 4SA C19 H22 N2 O4 CC(C)(C)OC....
21 4X2U - TOD C16 H22 N2 O6 CC(C)C[C@H....
22 6EE6 Ki = 216 nM J4P C21 H21 F3 N2 O3 c1cc(ccc1c....
23 3T8V Ki = 260 nM BTJ C54 H67 N7 O11 C[C@@H](C(....
24 4K5O Ki = 104 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
25 4R5X Ki = 5.5 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
26 6EA2 Ki = 285 nM J1G C20 H19 F3 N2 O3 c1cc(ccc1c....
27 3EBI Ki = 79 nM BEY C19 H24 N O4 P c1ccc(cc1)....
28 4ZW6 Ki = 1.9 uM 4SY C17 H22 N4 O4 CC(C)(C)OC....
29 6EAA Ki = 818 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
30 4R5V Ki = 0.7 uM R5V C16 H20 N4 O3 CC(C)(C)C(....
31 4K5L Ki = 11 uM 19N C6 H17 N4 O3 P [H]/N=C(N)....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MFT Ki = 34 nM 7MF C17 H19 Br N O2 c1ccc(cc1)....
2 3B3B - TRP C11 H12 N2 O2 c1ccc2c(c1....
3 3B2X - LYS C6 H15 N2 O2 C(CC[NH3+]....
4 4Q4I ic50 = 0.047 uM L2O VAL VAL ASP n/a n/a
5 5MFR Ki = 50000 nM 7MK C11 H16 N O2 c1ccc2c(c1....
6 3B34 - PHE C9 H11 N O2 c1ccc(cc1)....
7 2ZXG Ki = 15 nM S23 C21 H27 N2 O5 P C[C@H](N)[....
8 3B37 - TYR C9 H11 N O3 c1cc(ccc1C....
9 2HPT - BES C16 H24 N2 O4 CC(C)C[C@@....
10 6G8B - 7MF C17 H19 Br N O2 c1ccc(cc1)....
11 2DQM - BES C16 H24 N2 O4 CC(C)C[C@@....
12 5MFS Ki = 330 nM 7ML C17 H20 N O2 c1ccc(cc1)....
13 3KED ic50 = 3.6 mM DAB C4 H10 N2 O2 C(CN)[C@@H....
14 3QJX - SER C3 H7 N O3 C([C@@H](C....
15 4Q4E ic50 = 0.19 uM BB2 C19 H35 N3 O5 CCCCC[C@H]....
16 3B2P - ARG C6 H15 N4 O2 C(C[C@@H](....
17 6EA1 Ki = 331 nM J0Y C17 H11 F7 N2 O3 c1cc(ccc1c....
18 4K5N Ki = 127 uM 1OU C8 H13 N4 O3 P [H]/N=C(/N....
19 4R5T Ki = 0.8 uM R5T C16 H20 N4 O4 CC(C)(C)OC....
20 4ZX6 Ki = 5.4 uM 4U6 C20 H24 N4 O4 CC(C)(C)C(....
21 4K5P Ki = 345 uM 1OS C8 H12 N3 O3 P [H]/N=C(c1....
22 6EAB Ki = 431 nM J2D C20 H19 F3 N2 O4 c1cc(ccc1c....
23 4ZX5 Ki = 0.64 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
24 3EBH Ki = 478.2 nM BES C16 H24 N2 O4 CC(C)C[C@@....
25 6EE4 Ki = 202 nM J4S C19 H17 F3 N2 O3 c1cc(ccc1c....
26 4ZX4 Ki = 0.078 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
27 4ZW7 Ki = 19 uM 4SZ C19 H19 F3 N2 O4 CC(C)(C)OC....
28 4ZW3 Ki = 0.027 uM 4S9 C13 H17 Br N2 O4 CC(C)(C)OC....
29 6EED Ki = 812 nM J6A C22 H23 F3 N2 O3 c1cc(ccc1c....
30 4K5M Ki = 193 uM 1OV C5 H15 N4 O3 P [H]/N=C(/N....
31 4ZW8 Ki = 1.1 uM 4T2 C20 H24 N4 O5 CC(C)(C)OC....
32 4ZX3 Ki = 0.065 uM 4TK C13 H17 Br N2 O3 CC(C)(C)C(....
33 3Q44 Ki = 490 nM D50 C23 H30 N2 O5 CC(C)C[C@@....
34 6EE3 Ki = 137 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
35 3Q43 Ki = 43 nM D66 C17 H26 N2 O5 CC(C)C[C@@....
36 4ZW5 Ki = 37 uM 4SA C19 H22 N2 O4 CC(C)(C)OC....
37 4X2U - TOD C16 H22 N2 O6 CC(C)C[C@H....
38 6EE6 Ki = 216 nM J4P C21 H21 F3 N2 O3 c1cc(ccc1c....
39 3T8V Ki = 260 nM BTJ C54 H67 N7 O11 C[C@@H](C(....
40 4K5O Ki = 104 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
41 4R5X Ki = 5.5 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
42 6EA2 Ki = 285 nM J1G C20 H19 F3 N2 O3 c1cc(ccc1c....
43 3EBI Ki = 79 nM BEY C19 H24 N O4 P c1ccc(cc1)....
44 4ZW6 Ki = 1.9 uM 4SY C17 H22 N4 O4 CC(C)(C)OC....
45 6EAA Ki = 818 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
46 4R5V Ki = 0.7 uM R5V C16 H20 N4 O3 CC(C)(C)C(....
47 4K5L Ki = 11 uM 19N C6 H17 N4 O3 P [H]/N=C(N)....
48 4QHP Ki = 9 nM 32Q C20 H27 N2 O4 P c1ccc(cc1)....
49 4QIR Ki = 112 nM 379 C18 H23 N2 O4 P c1ccc(cc1)....
50 4QUO Ki = 12 nM 3DZ C20 H27 N2 O4 P c1ccc(cc1)....
51 4QPE - 37E C8 H19 N2 O3 P C1CCC(CC1)....
52 4QME Ki = 302 nM 37B C19 H24 N O4 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4S9; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 4S9 1 1
2 4SA 0.637931 0.849057
3 4TK 0.622642 0.86
4 R5T 0.59375 0.69697
5 4SZ 0.587302 0.875
6 4SY 0.569231 0.707692
7 4T2 0.506849 0.762712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZW3; Ligand: 4S9; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4zw3.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 2XQ0 BES 20.0949
2 5ZI7 GLU 50
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