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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: 164
This union binding pocket(no: 1) in the query (biounit: 4zw3.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5KDX GAL TNR 1.01695
2 4MRP GSH 1.14007
3 2YIV YIV 1.21951
4 5FJJ MAN 1.30641
5 2BP1 FLC 1.66667
6 2JC9 ADN 1.8018
7 1QXO EPS 2.06186
8 3R9V DXC 2.0979
9 4WKI 3PW 2.12766
10 4COL DTP 2.15054
11 4B52 RDF 2.30263
12 1Y79 LYS TRP 2.47191
13 1Y79 GLY ASP 2.47191
14 5AMC GLY NIY 2.54372
15 1YKD CMP 2.76382
16 5E62 Z3Q GAL 5N6 2.8103
17 1ZED PNP 2.89256
18 3G4G D71 3.08789
19 4U8P UDP 3.11891
20 3G58 988 3.41207
21 4TMN 0PK 3.48101
22 1Y7P RIP 3.58744
23 6BR9 PGV 3.62117
24 4I90 CHT 3.63036
25 5V4R MGT 3.70787
26 3ETG GTP 3.79242
27 5O7E 9NB 3.81679
28 3G5K BB2 3.82514
29 3O01 DXC 3.8961
30 3UWB BB2 3.8961
31 1BKC INN 3.90625
32 4P6X HCY 3.92157
33 1KUK PCA LYS TRP 3.94089
34 1XMY ROL 4.0201
35 6FFI D8B 4.05405
36 3E3U NVC 4.06091
37 4JE7 BB2 4.06091
38 1G27 BB1 4.16667
39 1UUY PPI 4.19162
40 2FV5 541 4.21456
41 1UWC FER 4.21456
42 3OJI PYV 4.2328
43 1RL4 BRR 4.25532
44 2J9L ATP 4.32432
45 2GWH PCI 4.36242
46 4Z87 GDP 4.38095
47 4WGF HX2 4.39024
48 6AR9 3L4 4.41176
49 2EW5 Y12 4.41989
50 3BFV ADP 4.42804
51 1S17 GNR 4.44444
52 3DWB RDF 4.47761
53 4A8H PUW 4.50704
54 1M48 FRG 4.51128
55 4X1Z FUC GAL NDG 4.51807
56 5UGW GSH 4.57143
57 3M6P BB2 4.66321
58 3D3X ARG ILE MET GLU NH2 4.68384
59 1MMQ RRS 4.70588
60 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 4.7619
61 5E65 5N6 GAL 4.81928
62 4EOX 0S5 4.92611
63 3AHO 3A2 4.96454
64 3ZVS MLI 5
65 2WCV FUC 5
66 1R55 097 5.14019
67 6BR8 PGV 5.15873
68 5K53 STE 5.34351
69 3ZPG 5GP 5.49738
70 4UCC ZKW 5.5794
71 1WS1 BB2 5.76923
72 2V57 PRL 5.78947
73 5OSW DIU 5.8319
74 4V3I ASP LEU THR ARG PRO 5.83658
75 2TCL RO4 5.91716
76 4JLS 3ZE 5.92105
77 4RHP PEF 5.95745
78 3OZV ECN 6.20347
79 5LDQ NAP 6.21469
80 4WZV E40 6.25
81 4CA5 3EF 6.28183
82 2W14 WR2 6.43564
83 3HBV ALA LYS ALA SER GLN ALA ALA 6.49351
84 4K90 MLA 6.51163
85 3AQT RCO 6.53061
86 4LKK SIA GAL 6.54762
87 5A4W QCT 6.60377
88 4IN9 SER TRP PHE PRO 6.62651
89 5KAU RHQ 6.66667
90 4DR9 BB2 6.77083
91 2BCG GER 6.79612
92 2J83 BAT 6.87023
93 1QJI PKF 7
94 5H0U HIS HIS HIS HIS HIS HIS 7.05882
95 1R6N 434 7.109
96 3E70 GDP 7.31707
97 2NV2 GLN 7.35294
98 4RHS SIA SIA GAL 7.37705
99 1B74 DGN 7.48031
100 5N0L ILE 7.54717
101 5LX9 OLB 7.74648
102 5C1M OLC 7.77027
103 3CEV ARG 8.02676
104 2GBB CIT 8.33333
105 4DV8 0LX 8.36502
106 3N7S 3N7 8.69565
107 5OCA 9QZ 8.73016
108 1LQY BB2 9.23913
109 2BTO GTP 9.30233
110 5DCH 1YO 9.375
111 1ATL 0QI 9.40594
112 4AIG FLX 9.45274
113 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 9.56522
114 5FH7 5XL 9.67742
115 1Q1Y BB2 9.94764
116 1RM8 BAT 10.0592
117 5N18 8HZ 10.0917
118 1P19 IMP 10.4072
119 5A0R ACE GLU VAL ASN PRO 10.6061
120 2V5E SCR 10.8911
121 5KD8 TNR 10.9123
122 3Q2H QHF 11.1111
123 5W7B MYR 11.1374
124 2VWA PTY 11.8812
125 1YP1 LYS ASN LEU 12.3762
126 1FBL HTA 12.4324
127 5JF2 SF7 12.7451
128 2D5X L35 12.766
129 5C9J DAO 13.1313
130 5L44 K26 13.1772
131 2OKL BB2 13.5135
132 5MTE BB2 13.8686
133 4DS8 A8S 13.9942
134 1Q3A NGH 14.5455
135 6BTN E8M 14.8515
136 3KO0 TFP 14.8515
137 6BTP E8J 14.9254
138 1JGS SAL 15.2174
139 5CHR 4NC 15.3285
140 5KDS A2G THR ALA PRO GLY GLY NAG SIA 15.6604
141 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 15.7303
142 4DD8 BAT 15.8654
143 4OGQ 7PH 16.2162
144 1ECM TSA 16.5138
145 5N26 CPT 17.033
146 3KP6 SAL 17.2185
147 4KX8 L2O VAL VAL ASP 17.7928
148 5M36 9SZ 18.4211
149 5LWY OLB 18.4874
150 4AR8 IP8 GLY PRO ALA 19.0355
151 6BVK EAV 19.7605
152 2XQ0 BES 20.0949
153 3PNA CMP 20.7792
154 5XXH E0D 22.5564
155 4RJD TFP 22.7273
156 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 23.6842
157 5M37 9SZ 30
158 2VJ8 HA2 31.0966
159 4GAA BES 31.5271
160 5Z84 CHD 35.7143
161 5ZCO CHD 35.7143
162 5W97 CHD 35.7143
163 1NU4 MLA 38.1443
164 2Y69 CHD 38.75
165 5ZI7 GLU 50
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