Receptor
PDB id Resolution Class Description Source Keywords
4K5L 1.91 Å EC: 3.4.11.- PHOSPHONIC ARGININE MIMETICS AS INHIBITORS OF THE M1 AMINOPE FROM PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM FCB1/COLUMBIA M1 ALANYL-AMINOPEPTIDASE PROTEASE HYDROLASE-HYDROLASE INHICOMPLEX
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 A:1101;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
MG A:1103;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
19N A:1102;
Valid;
none;
Ki = 11 uM
224.198 C6 H17 N4 O3 P [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SBR 1.54 Å EC: 3.4.11.- THE CRYSTAL STRUCTURE OF PFA-M1 IN COMPLEX WITH 7-AMINO-1,4- 7,8,9-TETRAHYDROBENZOCYCLOHEPTEN-6-ONE PLASMODIUM FALCIPARUM (ISOLATE 3D7) M1 AMINOPEPTIDASE HYDROLASE
Ref.: AMINOBENZOSUBERONE DERIVATIVES AS PFA-M1 INHIBITORS MOLECULAR RECOGNITION AND ANTIPLASMODIAL EVALUATION BIOORG.CHEM. V. 98 03750 2020
Members (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6EA1 Ki = 257 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 6SBQ Ki = 0.04 uM 7ML C17 H20 N O2 c1ccc(cc1)....
10 6EE4 Ki = 202 nM J4S C19 H17 F3 N2 O3 c1cc(ccc1c....
11 4ZX4 Ki = 0.078 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
12 4ZW7 Ki = 19 uM 4SZ C19 H19 F3 N2 O4 CC(C)(C)OC....
13 4ZW3 Ki = 0.027 uM 4S9 C13 H17 Br N2 O4 CC(C)(C)OC....
14 6EED Ki = 812 nM J6A C22 H23 F3 N2 O3 c1cc(ccc1c....
15 4K5M Ki = 193 uM 1OV C5 H15 N4 O3 P [H]/N=C(/N....
16 4ZW8 Ki = 1.1 uM 4T2 C20 H24 N4 O5 CC(C)(C)OC....
17 4ZX3 Ki = 0.065 uM 4TK C13 H17 Br N2 O3 CC(C)(C)C(....
18 3Q44 Ki = 490 nM D50 C23 H30 N2 O5 CC(C)C[C@@....
19 6EE3 Ki = 137 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
20 3Q43 Ki = 43 nM D66 C17 H26 N2 O5 CC(C)C[C@@....
21 4ZW5 Ki = 37 uM 4SA C19 H22 N2 O4 CC(C)(C)OC....
22 4X2U - TOD C16 H22 N2 O6 CC(C)C[C@H....
23 6SBR Ki = 0.005 uM L5E C11 H14 Br2 N O2 c1cc(c2c(c....
24 6EE6 Ki = 216 nM J4P C21 H21 F3 N2 O3 c1cc(ccc1c....
25 3T8V Ki = 260 nM BTJ C54 H67 N7 O11 C[C@@H](C(....
26 4K5O Ki = 104 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
27 4R5X Ki = 5.5 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
28 6EA2 Ki = 285 nM J1G C20 H19 F3 N2 O3 c1cc(ccc1c....
29 3EBI Ki = 79 nM BEY C19 H24 N O4 P c1ccc(cc1)....
30 4ZW6 Ki = 1.9 uM 4SY C17 H22 N4 O4 CC(C)(C)OC....
31 6EAA Ki = 818 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
32 4R5V Ki = 0.7 uM R5V C16 H20 N4 O3 CC(C)(C)C(....
33 4K5L Ki = 11 uM 19N C6 H17 N4 O3 P [H]/N=C(N)....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6EA1 Ki = 257 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 6SBQ Ki = 0.04 uM 7ML C17 H20 N O2 c1ccc(cc1)....
10 6EE4 Ki = 202 nM J4S C19 H17 F3 N2 O3 c1cc(ccc1c....
11 4ZX4 Ki = 0.078 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
12 4ZW7 Ki = 19 uM 4SZ C19 H19 F3 N2 O4 CC(C)(C)OC....
13 4ZW3 Ki = 0.027 uM 4S9 C13 H17 Br N2 O4 CC(C)(C)OC....
14 6EED Ki = 812 nM J6A C22 H23 F3 N2 O3 c1cc(ccc1c....
15 4K5M Ki = 193 uM 1OV C5 H15 N4 O3 P [H]/N=C(/N....
16 4ZW8 Ki = 1.1 uM 4T2 C20 H24 N4 O5 CC(C)(C)OC....
17 4ZX3 Ki = 0.065 uM 4TK C13 H17 Br N2 O3 CC(C)(C)C(....
18 3Q44 Ki = 490 nM D50 C23 H30 N2 O5 CC(C)C[C@@....
19 6EE3 Ki = 137 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
20 3Q43 Ki = 43 nM D66 C17 H26 N2 O5 CC(C)C[C@@....
21 4ZW5 Ki = 37 uM 4SA C19 H22 N2 O4 CC(C)(C)OC....
22 4X2U - TOD C16 H22 N2 O6 CC(C)C[C@H....
23 6SBR Ki = 0.005 uM L5E C11 H14 Br2 N O2 c1cc(c2c(c....
24 6EE6 Ki = 216 nM J4P C21 H21 F3 N2 O3 c1cc(ccc1c....
25 3T8V Ki = 260 nM BTJ C54 H67 N7 O11 C[C@@H](C(....
26 4K5O Ki = 104 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
27 4R5X Ki = 5.5 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
28 6EA2 Ki = 285 nM J1G C20 H19 F3 N2 O3 c1cc(ccc1c....
29 3EBI Ki = 79 nM BEY C19 H24 N O4 P c1ccc(cc1)....
30 4ZW6 Ki = 1.9 uM 4SY C17 H22 N4 O4 CC(C)(C)OC....
31 6EAA Ki = 818 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
32 4R5V Ki = 0.7 uM R5V C16 H20 N4 O3 CC(C)(C)C(....
33 4K5L Ki = 11 uM 19N C6 H17 N4 O3 P [H]/N=C(N)....
50% Homology Family (54)
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 = 0.00000079 M 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 = 257 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 6SBQ Ki = 0.04 uM 7ML C17 H20 N O2 c1ccc(cc1)....
26 6EE4 Ki = 202 nM J4S C19 H17 F3 N2 O3 c1cc(ccc1c....
27 4ZX4 Ki = 0.078 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
28 4ZW7 Ki = 19 uM 4SZ C19 H19 F3 N2 O4 CC(C)(C)OC....
29 4ZW3 Ki = 0.027 uM 4S9 C13 H17 Br N2 O4 CC(C)(C)OC....
30 6EED Ki = 812 nM J6A C22 H23 F3 N2 O3 c1cc(ccc1c....
31 4K5M Ki = 193 uM 1OV C5 H15 N4 O3 P [H]/N=C(/N....
32 4ZW8 Ki = 1.1 uM 4T2 C20 H24 N4 O5 CC(C)(C)OC....
33 4ZX3 Ki = 0.065 uM 4TK C13 H17 Br N2 O3 CC(C)(C)C(....
34 3Q44 Ki = 490 nM D50 C23 H30 N2 O5 CC(C)C[C@@....
35 6EE3 Ki = 137 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
36 3Q43 Ki = 43 nM D66 C17 H26 N2 O5 CC(C)C[C@@....
37 4ZW5 Ki = 37 uM 4SA C19 H22 N2 O4 CC(C)(C)OC....
38 4X2U - TOD C16 H22 N2 O6 CC(C)C[C@H....
39 6SBR Ki = 0.005 uM L5E C11 H14 Br2 N O2 c1cc(c2c(c....
40 6EE6 Ki = 216 nM J4P C21 H21 F3 N2 O3 c1cc(ccc1c....
41 3T8V Ki = 260 nM BTJ C54 H67 N7 O11 C[C@@H](C(....
42 4K5O Ki = 104 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
43 4R5X Ki = 5.5 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
44 6EA2 Ki = 285 nM J1G C20 H19 F3 N2 O3 c1cc(ccc1c....
45 3EBI Ki = 79 nM BEY C19 H24 N O4 P c1ccc(cc1)....
46 4ZW6 Ki = 1.9 uM 4SY C17 H22 N4 O4 CC(C)(C)OC....
47 6EAA Ki = 818 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
48 4R5V Ki = 0.7 uM R5V C16 H20 N4 O3 CC(C)(C)C(....
49 4K5L Ki = 11 uM 19N C6 H17 N4 O3 P [H]/N=C(N)....
50 4QHP Ki = 9 nM 32Q C20 H27 N2 O4 P c1ccc(cc1)....
51 4QIR Ki = 112 nM 379 C18 H23 N2 O4 P c1ccc(cc1)....
52 4QUO Ki = 12 nM 3DZ C20 H27 N2 O4 P c1ccc(cc1)....
53 4QPE - 37E C8 H19 N2 O3 P C1CCC(CC1)....
54 4QME Ki = 302 nM 37B C19 H24 N O4 P c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 19N; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 19N 1 1
2 1OV 0.736842 0.975
3 HRG 0.522727 0.697674
4 NLP 0.414634 0.681818
5 GVA 0.409091 0.636364
6 AG2 0.4 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: 19N; Similar ligands found: 46
No: Ligand Similarity coefficient
1 KAP 0.9220
2 ALY 0.9216
3 DNN 0.9130
4 HAR 0.9062
5 M3L 0.8890
6 DA2 0.8885
7 S2C 0.8877
8 4KJ 0.8875
9 3KJ 0.8864
10 NOT 0.8862
11 1KJ 0.8861
12 EXY 0.8805
13 E8U 0.8805
14 4DI 0.8804
15 8AC 0.8784
16 NPI 0.8775
17 4JK 0.8767
18 DKA 0.8761
19 ZE7 0.8747
20 9OD 0.8737
21 D53 0.8733
22 XVR 0.8724
23 G3M 0.8718
24 CCW 0.8708
25 NFZ 0.8692
26 BOW 0.8691
27 VFJ 0.8681
28 S0B 0.8672
29 IJ6 0.8670
30 NMM 0.8665
31 KPV 0.8653
32 1OU 0.8647
33 1OT 0.8644
34 VIO 0.8616
35 6HN 0.8612
36 WT2 0.8609
37 EGV 0.8604
38 NRG 0.8600
39 MKN 0.8587
40 3CX 0.8585
41 7XA 0.8569
42 AHL 0.8566
43 TEG 0.8557
44 PUW 0.8556
45 HL6 0.8548
46 JM2 0.8538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6SBR; Ligand: L5E; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6sbr.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 2XQ0 BES 20.2532
2 5ZI7 GLU 48.8599
3 5ZI7 GLU 48.8599
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