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Receptor
PDB id Resolution Class Description Source Keywords
4ZY1 2.5 Å EC: 3.4.11.1 X-RAY CRYSTAL STRUCTURE OF PFA-M17 IN COMPLEX WITH HYDROXAMI BASED INHIBITOR 10R PLASMODIUM FALCIPARUM FCB1/COLUMBIA M17 LEUCYL-AMINOPEPTIDASE PROTEASE INHIBITOR HYDROXAMIC AHYDROLASE-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
1PE E:1007;
L:1008;
I:1007;
L:1009;
L:1010;
K:1009;
G:1009;
K:1010;
B:1006;
E:1008;
D:1008;
B:1007;
F:1006;
D:1007;
C:1007;
I:1008;
A:1008;
J:1008;
C:1006;
G:1007;
G:1008;
H:1007;
A:1009;
J:1007;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
ZN B:1003;
L:1002;
A:1003;
E:1003;
C:1002;
G:1002;
L:1003;
F:1003;
H:1002;
I:1003;
C:1003;
J:1002;
I:1002;
D:1003;
A:1002;
F:1002;
H:1003;
K:1003;
K:1002;
J:1003;
B:1002;
E:1002;
G:1003;
D:1002;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
SO4 D:1005;
K:1006;
I:1005;
K:1008;
L:1006;
J:1006;
J:1005;
E:1006;
C:1005;
A:1005;
D:1006;
K:1005;
B:1005;
I:1006;
A:1007;
F:1005;
G:1005;
H:1005;
H:1006;
L:1007;
L:1005;
E:1005;
K:1007;
A:1006;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
CO3 F:1004;
E:1004;
A:1004;
I:1004;
D:1004;
J:1004;
G:1004;
C:1004;
L:1004;
B:1004;
H:1004;
K:1004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
60.009 C O3 C(=O)...
4U5 I:1001;
B:1001;
L:1001;
J:1001;
K:1001;
G:1001;
E:1001;
A:1001;
D:1001;
C:1001;
F:1001;
H:1001;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Ki = 0.0072 uM
330.382 C17 H22 N4 O3 CC(C)...
GOL G:1006;
Invalid;
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
4ZY1 2.5 Å EC: 3.4.11.1 X-RAY CRYSTAL STRUCTURE OF PFA-M17 IN COMPLEX WITH HYDROXAMI BASED INHIBITOR 10R PLASMODIUM FALCIPARUM FCB1/COLUMBIA M17 LEUCYL-AMINOPEPTIDASE PROTEASE INHIBITOR HYDROXAMIC AHYDROLASE-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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3T8W Ki = 330 nM DGZ C57 H67 N7 O10 C#CCCCC(=O....
2 6EEE Ki = 28.9 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
3 4R76 Ki = 0.014 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
4 6EE2 Ki = 195 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
5 4ZY0 Ki = 0.0091 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
6 4ZY2 Ki = 0.06 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
7 3KR4 Ki = 25 nM BES C16 H24 N2 O4 CC(C)C[C@@....
8 4K3N Ki = 0.011 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
9 4ZY1 Ki = 0.0072 uM 4U5 C17 H22 N4 O3 CC(C)(C)C(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3T8W Ki = 330 nM DGZ C57 H67 N7 O10 C#CCCCC(=O....
2 6EEE Ki = 28.9 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
3 4R76 Ki = 0.014 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
4 6EE2 Ki = 195 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
5 4ZY0 Ki = 0.0091 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
6 4ZY2 Ki = 0.06 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
7 3KR4 Ki = 25 nM BES C16 H24 N2 O4 CC(C)C[C@@....
8 4K3N Ki = 0.011 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
9 4ZY1 Ki = 0.0072 uM 4U5 C17 H22 N4 O3 CC(C)(C)C(....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3T8W Ki = 330 nM DGZ C57 H67 N7 O10 C#CCCCC(=O....
2 6EEE Ki = 28.9 nM J4V C25 H25 F3 N2 O3 c1cc(ccc1c....
3 4R76 Ki = 0.014 uM R5X C18 H17 N5 O3 c1cc(cc(c1....
4 6EE2 Ki = 195 nM J1V C21 H21 F3 N2 O3 c1cc(ccc1c....
5 4ZY0 Ki = 0.0091 uM 4TM C17 H20 N2 O3 S CC(C)(C)C(....
6 4ZY2 Ki = 0.06 uM 4TL C19 H19 F3 N2 O3 CC(C)(C)C(....
7 3KR4 Ki = 25 nM BES C16 H24 N2 O4 CC(C)C[C@@....
8 4K3N Ki = 0.011 uM 1OT C10 H12 N3 O3 P c1cnn(c1)c....
9 4ZY1 Ki = 0.0072 uM 4U5 C17 H22 N4 O3 CC(C)(C)C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4U5; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 4U5 1 1
2 4SY 0.692308 0.885246
3 4TM 0.6 0.767857
4 4TL 0.590909 0.66129
5 R5V 0.552239 0.946429
6 4TK 0.540984 0.672414
7 4U6 0.513158 0.672131
8 4SA 0.430556 0.645161
9 4SZ 0.402597 0.602941
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 4zy1.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2BIF SIN 1.49254
2 2BO4 FLC 1.51134
3 1Y0Y L2O VAL VAL ASP 1.69972
4 1ON3 DXX 1.72414
5 2J0W ASP 1.78174
6 3HQP OXL 1.80361
7 2WHX ADP 1.91571
8 6F8A HIS 2
9 5KUT GDP 2.1164
10 4NON GDP 2.30769
11 4H4D 10E 2.47678
12 5O5Y GLC 2.58621
13 5A1S FLC 2.67857
14 1NE6 SP1 2.82686
15 4EIL CB3 2.87356
16 2HS3 FGR 2.87356
17 1TKK ALA GLU 3.00546
18 2PZE ATP 3.05677
19 3CL7 HYN 3.24675
20 1JJ7 ADP 3.46154
21 5Y02 MXN 3.73832
22 1JI0 ATP 3.75
23 5H4S RAM 3.87324
24 1OXV ANP 3.96601
25 3L6C MLI 4.12979
26 1QKQ MAN 4.22535
27 5W75 SUC 4.33673
28 1LK7 DER 4.36681
29 1Z0A GDP 4.5977
30 2HIM ASN 4.7486
31 2HIM ASP 4.7486
32 2AWN ADP 4.98688
33 1G6H ADP 5.05837
34 6DZN AE3 5.30973
35 4U00 ADP 5.32787
36 5JBX MLI 5.36398
37 5KBF CMP 5.64784
38 4R98 GNH 5.90406
39 4JZ8 CIT 5.99369
40 1YRB GDP 6.10687
41 3B5J 12D 6.17284
42 4DYO SD4 6.39175
43 5TSH ANP 6.70498
44 1TLC F89 7.16981
45 1BQ1 CB3 7.19697
46 1ZPR CB3 7.19697
47 6CDZ CB3 7.22433
48 4XPL ACO 7.36196
49 1G4U AF3 7.6087
50 1O8B ABF 7.76256
51 4Q9N 0WE 8.05369
52 6H5E ANP 8.36653
53 4IRX INS 8.44595
54 1II7 DA 8.70871
55 4BQS ADP 9.09091
56 1T0S BML 9.30233
57 3GJ4 GDP 10.4072
58 3PQC GDP 11.7949
59 5D63 FUC GLA GLA 13.3106
60 1B0U ATP 13.7405
61 4Z7X 3CX 14.2857
62 2CJW GDP 14.5833
63 3A4M ADP 15
64 3BIB PSF 16.3793
65 2V7Q ADP 16.6667
66 5U32 GDP 19.0678
67 5NTD BES 29.9424
68 5NTH BB2 31.4176
Pocket No.: 2; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4zy1.bio1) has 196 residues
No: Leader PDB Ligand Sequence Similarity
1 3G5N PB2 4.41176
2 6FFK D7Z 13.7255
Pocket No.: 3; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 4zy1.bio1) has 69 residues
No: Leader PDB Ligand Sequence Similarity
1 2HHP FLC 4.02299
2 1NCE CB3 7.19697
Pocket No.: 4; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 53
This union binding pocket(no: 4) in the query (biounit: 4zy1.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 4AG5 ADP 1.78571
2 3UG4 AHR 1.78571
3 1W0O SIA 1.91571
4 1XKV ATP 1.91571
5 4UP4 NDG 2.24439
6 4UP4 NAG 2.24439
7 2ZUX RAM 2.29885
8 4XFR CIT 2.34192
9 2HT6 GDP 2.87356
10 3Q72 GNP 3.01205
11 4IVN BMX 3.23741
12 5H06 MAL 3.25671
13 1XF1 CIT 3.25671
14 1TZD ADP 3.27273
15 2XZ9 PYR 3.7037
16 5J3Z 6FQ 3.90625
17 4QBK 3NZ 4.12371
18 5OSW DIU 4.21456
19 1RRC ADP 4.31894
20 5O74 GDP 4.44444
21 1PU7 39A 4.58716
22 3MD0 GDP 4.98084
23 2D3S TNR 5.3719
24 5CK5 GDP 5.37975
25 4LPS GDP 5.78512
26 4KJU 1RH 5.81395
27 2C5S AMP 6.05327
28 1RE0 GDP 6.09756
29 5FG3 GDP 6.13027
30 4C1W SLT 6.38298
31 5TSH ADP 6.70498
32 2W58 ADP 6.93069
33 4MDB RLT 7.11111
34 1AXW MTX 7.16981
35 1KCE CB3 7.19697
36 1F4F TP3 7.19697
37 1KZL CRM 7.21154
38 3CM2 X23 7.69231
39 5MUL BDP 8.12065
40 2OKL BB2 8.64865
41 6GPC ARG 9.52381
42 4L8F MTX 9.9359
43 2P3V SRT 10.1562
44 3GJ3 GDP 10.4072
45 3GJ7 GDP 10.4072
46 3GJ5 GDP 10.4072
47 3GJ0 GDP 10.4072
48 5BXQ GDP 10.6481
49 4GN8 ASO 11.7057
50 3Q85 GNP 13.0178
51 3ZKN WZV 14.4796
52 3GUZ PAF 15.3409
53 3H4S ADP 22.2222
Pocket No.: 5; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 6
This union binding pocket(no: 5) in the query (biounit: 4zy1.bio1) has 66 residues
No: Leader PDB Ligand Sequence Similarity
1 1HV6 MAW MAV GCU 3.1339
2 4K79 GAL A2G 5.90909
3 6CGN DA 7.08812
4 1TDU CB3 7.16981
5 1TSD F89 7.16981
6 1JTQ LY3 7.19697
Pocket No.: 6; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 4zy1.bio1) has 100 residues
No: Leader PDB Ligand Sequence Similarity
1 1U26 IHS 7.12166
Pocket No.: 7; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4zy1.bio2) has 197 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 28
This union binding pocket(no: 8) in the query (biounit: 4zy1.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4R8L ASP 1.2987
2 4MRP GSH 1.53257
3 2E22 MAN 1.91571
4 3COB ADP 2.16802
5 2D7D ADP 2.87356
6 3TBK ANP 3.25671
7 1JJV ATP 3.39806
8 1F9V ADP 3.45821
9 3H4V DVP 3.47222
10 4PJ3 ANP 3.63985
11 2CBZ ATP 3.79747
12 4FRZ ADP 3.88601
13 5VO3 SIN 3.94737
14 1T5C ADP 4.29799
15 1AJ8 CIT 4.31267
16 5NG7 SER 4.68227
17 3ITJ CIT 4.73373
18 4ZVF GAV 5.23256
19 5OFW 9TW 5.38117
20 2XT3 ADP 5.81395
21 2JDU MFU 6.08696
22 4CVN ADP 9.42408
23 3LRE ADP 9.85915
24 4CYD CMP 10.6667
25 1GG6 APL 12.2137
26 3G6M CFF 12.3153
27 1JXN MFU 14.0496
28 5YT0 GDP 38.0952
Pocket No.: 9; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4zy1.bio2) has 103 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4zy1.bio2) has 136 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4zy1.bio2) has 105 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4ZY1; Ligand: 4U5; Similar sites found with APoc: 1
This union binding pocket(no: 12) in the query (biounit: 4zy1.bio2) has 71 residues
No: Leader PDB Ligand Sequence Similarity
1 2CXG GLC GLC 2.10728
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