Receptor
PDB id Resolution Class Description Source Keywords
4K5P 1.85 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
1OS A:1106;
Valid;
none;
Ki = 345 uM
229.173 C8 H12 N3 O3 P [H]/N...
ZN A:1101;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
GOL A:1102;
A:1103;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:1105;
A:1104;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
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: 1OS; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1OS 1 1
2 1OU 0.55814 0.837838
3 4CM 0.463415 0.742857
4 Q02 0.45 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: 1OS; Similar ligands found: 148
No: Ligand Similarity coefficient
1 4MB 0.9589
2 4NP 0.9480
3 2O8 0.9318
4 EPE 0.9315
5 5DS 0.9270
6 0F3 0.9253
7 PNP 0.9227
8 4NS 0.9207
9 PPN 0.9200
10 657 0.9180
11 YI6 0.9176
12 UA5 0.9158
13 1OT 0.9133
14 SYE 0.9091
15 LR8 0.9085
16 88L 0.9066
17 4AF 0.9065
18 9VQ 0.9048
19 EUH 0.9043
20 J1K 0.9042
21 1FD 0.9037
22 ZZA 0.9031
23 5RP 0.9026
24 VC3 0.9013
25 AES 0.9002
26 BL0 0.9001
27 AAN 0.9001
28 F02 0.9000
29 535 0.8999
30 RVE 0.8981
31 0A1 0.8970
32 9NB 0.8967
33 3W6 0.8962
34 3W3 0.8959
35 TRP 0.8945
36 K4V 0.8940
37 6P3 0.8936
38 N4E 0.8934
39 EYJ 0.8932
40 JW8 0.8922
41 G14 0.8922
42 4AU 0.8915
43 TMG 0.8914
44 RA7 0.8911
45 9FH 0.8907
46 IBP 0.8907
47 SNO 0.8907
48 YE6 0.8906
49 7MW 0.8898
50 3VQ 0.8877
51 54Z 0.8872
52 5O6 0.8862
53 4I8 0.8859
54 I3E 0.8859
55 FER 0.8856
56 TYR 0.8854
57 2FX 0.8851
58 HHH 0.8851
59 80G 0.8851
60 B41 0.8847
61 GWM 0.8841
62 L15 0.8831
63 2D2 0.8829
64 Z13 0.8826
65 2QC 0.8826
66 86L 0.8814
67 8D6 0.8808
68 A5Q 0.8805
69 EYV 0.8804
70 4JE 0.8802
71 3N1 0.8800
72 ODK 0.8799
73 ST2 0.8793
74 EYY 0.8790
75 14N 0.8788
76 QME 0.8783
77 RYV 0.8781
78 A5K 0.8779
79 LOT 0.8776
80 9BF 0.8770
81 0GA 0.8769
82 MP5 0.8766
83 DTY 0.8764
84 6MW 0.8760
85 EUE 0.8759
86 MKN 0.8757
87 C53 0.8755
88 A5P 0.8751
89 0NX 0.8745
90 W23 0.8744
91 AM4 0.8737
92 KLE 0.8736
93 DDU 0.8733
94 OQC 0.8732
95 ST3 0.8730
96 SJK 0.8721
97 6SD 0.8720
98 5DL 0.8718
99 HNL 0.8717
100 6C5 0.8717
101 HNK 0.8717
102 F4K 0.8710
103 4JC 0.8708
104 TYE 0.8705
105 JAH 0.8703
106 54E 0.8700
107 492 0.8697
108 ERZ 0.8697
109 I2E 0.8692
110 IPE 0.8687
111 BIO 0.8684
112 RNO 0.8681
113 EN1 0.8667
114 RPN 0.8665
115 NGA 0.8658
116 NK5 0.8654
117 SYD 0.8650
118 FBF 0.8649
119 92G 0.8645
120 API 0.8644
121 FLP 0.8642
122 YF3 0.8640
123 K82 0.8638
124 GZQ 0.8637
125 Y4L 0.8636
126 3W8 0.8632
127 Z70 0.8632
128 1KN 0.8629
129 50C 0.8628
130 SQV 0.8618
131 7AP 0.8618
132 IOP 0.8608
133 6PG 0.8606
134 A6W 0.8604
135 1AJ 0.8598
136 PLR 0.8598
137 T1N 0.8595
138 D9Z 0.8595
139 EQW 0.8592
140 CC5 0.8580
141 JGY 0.8572
142 S7J 0.8571
143 D1G 0.8566
144 27K 0.8564
145 A4N 0.8555
146 SSC 0.8552
147 MS0 0.8541
148 6ZX 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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