Receptor
PDB id Resolution Class Description Source Keywords
4K5O 1.9 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
MG A:1102;
A:1104;
Invalid;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ZN A:1103;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
1OT A:1106;
Valid;
none;
Ki = 104 uM
253.194 C10 H12 N3 O3 P c1cnn...
GOL A:1101;
A:1105;
Invalid;
Invalid;
none;
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
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: 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 Ligands (3D)
Ligand no: 1; Ligand: 1OT; Similar ligands found: 327
No: Ligand Similarity coefficient
1 SYD 0.9413
2 M4N 0.9228
3 TEF 0.9187
4 MKN 0.9184
5 BFL 0.9181
6 D26 0.9170
7 S0A 0.9158
8 JVD 0.9154
9 1OS 0.9133
10 UN3 0.9122
11 LC1 0.9119
12 D25 0.9116
13 NPX 0.9105
14 PIC 0.9086
15 4NP 0.9077
16 FZ0 0.9056
17 S62 0.9056
18 J84 0.9054
19 4MB 0.9050
20 14N 0.9046
21 OLU 0.9044
22 F02 0.9042
23 5TT 0.9042
24 6H2 0.9039
25 J1K 0.9038
26 0UL 0.9035
27 BP5 0.9027
28 CT0 0.9022
29 856 0.9021
30 TID 0.9009
31 8CC 0.9008
32 LR8 0.9006
33 YE6 0.8998
34 AJG 0.8994
35 NPS 0.8990
36 S0D 0.8984
37 5VU 0.8982
38 6P3 0.8979
39 245 0.8975
40 CBE 0.8972
41 PIQ 0.8969
42 L15 0.8968
43 7EH 0.8968
44 0LA 0.8965
45 9JT 0.8959
46 QBP 0.8956
47 4UM 0.8955
48 AJ1 0.8947
49 FLP 0.8946
50 4CN 0.8939
51 WA1 0.8937
52 ZHA 0.8937
53 VC3 0.8922
54 4FC 0.8920
55 W23 0.8916
56 8V8 0.8916
57 SQG 0.8914
58 RSV 0.8912
59 0OK 0.8911
60 N4E 0.8911
61 PRL 0.8909
62 1FE 0.8908
63 LIG 0.8904
64 NK5 0.8900
65 7FU 0.8899
66 2L1 0.8899
67 ESJ 0.8899
68 A6W 0.8893
69 3VS 0.8892
70 6FG 0.8892
71 ZRK 0.8891
72 L2K 0.8891
73 5WK 0.8891
74 YZ9 0.8887
75 JMG 0.8884
76 YI6 0.8884
77 Y3L 0.8882
78 4AU 0.8881
79 T1N 0.8877
80 VGS 0.8877
81 BMC 0.8872
82 0MB 0.8871
83 7KE 0.8871
84 5SJ 0.8868
85 PNP 0.8868
86 PPN 0.8868
87 2O8 0.8864
88 H75 0.8863
89 FCW 0.8860
90 2OX 0.8858
91 801 0.8857
92 0F3 0.8855
93 20N 0.8851
94 3VQ 0.8850
95 A5Q 0.8850
96 1V4 0.8849
97 RYJ 0.8848
98 NFZ 0.8841
99 7MW 0.8839
100 LR2 0.8839
101 0K7 0.8832
102 QME 0.8829
103 JCZ 0.8828
104 122 0.8826
105 1EB 0.8824
106 7AP 0.8821
107 BVS 0.8820
108 EUH 0.8820
109 657 0.8818
110 HHB 0.8817
111 PTR 0.8817
112 K7H 0.8815
113 P7V 0.8815
114 1V3 0.8814
115 RYV 0.8812
116 NDD 0.8811
117 1A5 0.8810
118 KLS 0.8810
119 39R 0.8809
120 397 0.8808
121 QIV 0.8798
122 BIO 0.8794
123 XCG 0.8793
124 BSU 0.8793
125 549 0.8793
126 WCU 0.8793
127 121 0.8791
128 CIU 0.8787
129 KLE 0.8787
130 120 0.8786
131 72D 0.8786
132 A5K 0.8785
133 VFM 0.8785
134 VFJ 0.8784
135 1HP 0.8784
136 NEU 0.8782
137 ZTW 0.8781
138 651 0.8779
139 Z3R 0.8778
140 49P 0.8778
141 BMZ 0.8777
142 0SY 0.8774
143 RYY 0.8773
144 68B 0.8772
145 0NJ 0.8770
146 0DF 0.8769
147 7N8 0.8768
148 A9B 0.8768
149 2PW 0.8768
150 PB2 0.8767
151 EUE 0.8766
152 WDW 0.8763
153 1R5 0.8763
154 P4L 0.8759
155 F40 0.8758
156 5ZM 0.8756
157 D9Z 0.8753
158 A18 0.8751
159 HNT 0.8751
160 J38 0.8749
161 109 0.8747
162 A98 0.8747
163 HBI 0.8746
164 1XS 0.8745
165 H4B 0.8742
166 90G 0.8742
167 ZZA 0.8742
168 SJR 0.8741
169 9NB 0.8740
170 RKV 0.8738
171 1DR 0.8737
172 E6Q 0.8734
173 CR4 0.8732
174 6FB 0.8730
175 47V 0.8730
176 EES 0.8728
177 OSP 0.8728
178 ODK 0.8728
179 RF2 0.8727
180 39Z 0.8726
181 JAH 0.8726
182 M28 0.8726
183 5M2 0.8726
184 20D 0.8725
185 4I8 0.8725
186 2JX 0.8723
187 6DQ 0.8723
188 4NS 0.8721
189 833 0.8721
190 5ER 0.8719
191 52F 0.8717
192 6SD 0.8717
193 124 0.8713
194 0LO 0.8712
195 5E5 0.8712
196 EF2 0.8711
197 BX4 0.8711
198 MR6 0.8711
199 SJK 0.8710
200 2PK 0.8708
201 6DH 0.8706
202 LZ5 0.8706
203 JA5 0.8704
204 G14 0.8704
205 DFL 0.8704
206 6MW 0.8703
207 6C8 0.8702
208 RKY 0.8700
209 MR5 0.8696
210 T11 0.8694
211 FZM 0.8694
212 TMG 0.8693
213 2PV 0.8691
214 613 0.8690
215 BIH 0.8688
216 PUE 0.8688
217 3WL 0.8685
218 GF7 0.8683
219 FHV 0.8683
220 TCR 0.8683
221 G2V 0.8681
222 90M 0.8681
223 9KZ 0.8679
224 JOB 0.8676
225 WLH 0.8676
226 2P3 0.8675
227 PTB 0.8674
228 T21 0.8673
229 EZL 0.8672
230 2J1 0.8670
231 2FX 0.8670
232 2GQ 0.8669
233 IDZ 0.8669
234 U55 0.8669
235 C4E 0.8666
236 2WU 0.8664
237 HRM 0.8664
238 4AB 0.8663
239 CX6 0.8663
240 GHQ 0.8663
241 K0G 0.8661
242 HH6 0.8660
243 AZM 0.8659
244 VFG 0.8659
245 2D2 0.8658
246 MR4 0.8656
247 5TO 0.8656
248 A8D 0.8654
249 EPE 0.8653
250 EV2 0.8652
251 YE7 0.8652
252 NKI 0.8651
253 KU1 0.8650
254 AES 0.8650
255 FYR 0.8649
256 363 0.8649
257 AP6 0.8649
258 5TU 0.8647
259 4AF 0.8645
260 H2B 0.8645
261 19N 0.8644
262 0J2 0.8644
263 1V1 0.8643
264 5OR 0.8642
265 5B2 0.8641
266 M78 0.8637
267 X6W 0.8637
268 27K 0.8633
269 IBP 0.8631
270 XI7 0.8629
271 LZ4 0.8629
272 QTK 0.8629
273 7FZ 0.8626
274 EST 0.8626
275 F6R 0.8625
276 TRP 0.8625
277 3SU 0.8623
278 5TZ 0.8622
279 CUE 0.8621
280 A7H 0.8621
281 SWX 0.8620
282 AD6 0.8619
283 HPK 0.8619
284 EAA 0.8619
285 NIF 0.8617
286 RCV 0.8616
287 M5A 0.8615
288 8D6 0.8615
289 K4V 0.8613
290 17M 0.8607
291 RGK 0.8604
292 II4 0.8603
293 R10 0.8602
294 P4T 0.8600
295 BHS 0.8600
296 EQU 0.8597
297 SZ5 0.8597
298 3F4 0.8597
299 P9E 0.8596
300 DX2 0.8594
301 2QU 0.8589
302 SSY 0.8588
303 G1L 0.8588
304 I2E 0.8587
305 JF5 0.8585
306 LI7 0.8584
307 8YH 0.8577
308 4FF 0.8576
309 1HR 0.8575
310 GEN 0.8571
311 SYE 0.8567
312 EEK 0.8565
313 LZJ 0.8564
314 L1T 0.8558
315 C5F 0.8554
316 A6Z 0.8551
317 0SX 0.8551
318 STV 0.8550
319 F4U 0.8550
320 4RG 0.8548
321 6C5 0.8548
322 X2M 0.8543
323 0NX 0.8541
324 KYN 0.8541
325 7G2 0.8533
326 25F 0.8524
327 6C4 0.8518
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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