-->
Receptor
PDB id Resolution Class Description Source Keywords
4ZL4 2.37 Å EC: 3.-.-.- PLASMEPSIN V FROM PLASMODIUM VIVAX BOUND TO A TRANSITION STA (WEHI-842) PLASMODIUM VIVAX MALARIA INHIBITOR ASPARTYL PROTEASE PEXEL HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR PLASMEPSIN V INHIBITION THAT B EXPORT OF MALARIA PROTEINS TO HUMAN ERYTHROCYTES. NAT.STRUCT.MOL.BIOL. V. 22 590 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4PF B:508;
Invalid;
none;
submit data
191.268 C9 H21 N O3 C[C@H...
SO4 A:503;
B:505;
B:503;
B:504;
B:502;
A:502;
A:504;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO A:507;
A:505;
B:507;
A:506;
A:508;
B:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
4PK B:501;
A:501;
Valid;
Valid;
none;
none;
ic50 = 0.4 nM
669.811 C34 H51 N7 O7 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZL4 2.37 Å EC: 3.-.-.- PLASMEPSIN V FROM PLASMODIUM VIVAX BOUND TO A TRANSITION STA (WEHI-842) PLASMODIUM VIVAX MALARIA INHIBITOR ASPARTYL PROTEASE PEXEL HYDROLASE-HYDRINHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR PLASMEPSIN V INHIBITION THAT B EXPORT OF MALARIA PROTEINS TO HUMAN ERYTHROCYTES. NAT.STRUCT.MOL.BIOL. V. 22 590 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 4ZL4 ic50 = 0.4 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
2 6C4G ic50 = 0.005 uM EQG C37 H55 N7 O7 [H]/N=C(/N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4ZL4 ic50 = 0.4 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
2 6C4G ic50 = 0.005 uM EQG C37 H55 N7 O7 [H]/N=C(/N....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 4ZL4 ic50 = 0.4 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
2 6C4G ic50 = 0.005 uM EQG C37 H55 N7 O7 [H]/N=C(/N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4PK; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 4PK 1 1
2 EQG 0.772727 0.985075
3 SBA 0.444444 0.623188
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZL4; Ligand: 4PK; Similar sites found with APoc: 128
This union binding pocket(no: 1) in the query (biounit: 4zl4.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6BK3 B2S 1.57658
2 4D52 GIV 1.5873
3 4D52 GXL 1.5873
4 5BZ4 COA 1.7199
5 3K5I AIR 1.73697
6 3BWN PMP 1.79028
7 1EWK GLU 1.8018
8 4LED XXR 1.86567
9 5T7I LAT NAG GAL 1.93548
10 5MB4 NDG 1.99501
11 5MB4 NAG 1.99501
12 3GVL SLB 2.02703
13 1TMX BEZ 2.04778
14 3BMN AX3 2.08333
15 6B2W AG2 2.4024
16 5W0N UPU 2.48139
17 4UCI ADN 2.6506
18 1YC4 43P 2.65152
19 4LEB THR THR THR THR THR THR THR 2.66667
20 3DUV KDO 2.67176
21 6DND PLP 2.6764
22 4XCB AKG 2.68199
23 1HFU NAG NDG 2.7027
24 3SQP 3J8 2.7027
25 1OKE BOG 2.79188
26 1C1X HFA 2.8169
27 1OFZ FUC 2.88462
28 4XJ6 GH3 2.9484
29 4Q5M ROC 2.95567
30 1GXO ADA ADA ADA 3.01205
31 2AZC 3TL 3.0303
32 5TH5 MET 3.04183
33 1DE6 RNS 3.05164
34 4HY1 19X 3.07692
35 2FN8 RIP 3.9604
36 3MKN DNB 4.11392
37 5C9P FUC 4.19948
38 1V2F HCI 4.19948
39 5NLD LBT 4.31655
40 1C1L GAL BGC 4.37956
41 1WPQ 13P 4.87106
42 5IDB BMA 4.92958
43 2BIF SIN 4.95496
44 1WKR IVA VAL VAL STA ALA STA 5
45 4X5S AZM 5.17241
46 6EJ2 B7E 5.18018
47 2EV9 SKM 5.32319
48 1H8P PC 5.50459
49 4CCN OGA 5.85586
50 4P8O 883 5.88235
51 5UC4 83S 5.90909
52 4GID 0GH 5.92783
53 4OAG ADP 5.97015
54 2P3B 3TL 6.06061
55 3MWS 017 6.06061
56 2P3C 3TL 6.06061
57 3S43 478 6.06061
58 2FXD DR7 6.06061
59 6C8X BVR 6.06061
60 6FIV 3TL 6.19469
61 4JX1 CAH 6.19469
62 1ZAP A70 6.43275
63 2QZX IVA VAL VAL STA ALA STA 6.43275
64 1BAI 0Q4 6.45161
65 1ITU CIL 6.50407
66 4TR1 GSH 6.52174
67 4I9B 1KA 6.53153
68 1J71 THR ILE THR SER 6.58683
69 3KIF GDL 6.60377
70 1X9I G6Q 6.62252
71 1W6P NDG GAL 6.71642
72 4LO2 GAL BGC 6.80272
73 2J9L ATP 7.02703
74 2O4N TPV 7.07071
75 3GGU 017 7.07071
76 1NCE UMP 7.19697
77 1ZPR UMP 7.19697
78 3SI2 PBD 7.33945
79 4XZ3 ACP 7.3913
80 2P6W FLC 7.51174
81 1KGZ PRP 7.53623
82 1TL2 NDG 7.62712
83 2YJD YJD 7.91667
84 3KO0 TFP 7.92079
85 1RL4 BRR 7.97872
86 4M8X KGQ 8.08081
87 5EYY MDM 8.16327
88 1GXS BEZ 8.22785
89 1TUU ADP 8.5213
90 3VYK MMA MAN NAG MAN NAG NAG 8.52713
91 3FV3 IVA VAL VAL STA ALA STA 8.55457
92 4HZ0 1AV 8.92019
93 3U7S 017 9.09091
94 3T3C 017 9.09091
95 1IDA 0PO 9.09091
96 1SIV PSI 9.09091
97 5WSY 7UC 9.24856
98 5VKI THR NGA GAL NAG 10
99 3NWQ 2NC 10.101
100 2BJU IH4 10.3604
101 4LO6 SIA GAL 11.3164
102 3SM2 478 11.3636
103 3E3U NVC 11.6751
104 3KDM TES 11.9266
105 1QFT HSM 12
106 1CEB AMH 12.5
107 2FPU HSO 13.6364
108 3KA2 2NC 13.7931
109 3FSM 2NC 13.7931
110 5YIC 8VO 14.0244
111 4YHQ G10 14.1414
112 1FMB HYB 14.4231
113 1S14 NOV 14.433
114 5HCT 61P 15.0358
115 4G7A AZM 15.7258
116 4ER2 IVA VAL VAL STA ALA STA 19.0909
117 4OIT MAN 22.1239
118 1CZI PRO PHI SMC NOR 24.1486
119 3D91 REM 24.6334
120 1FQ5 0GM 32.2188
121 2H6T IVA VAL VAL STA ALA STA 38.2353
122 3O9L LPN 39.759
123 3ZKI WZV 43.2642
124 3ZLQ 6T9 43.2642
125 3ZKN WZV 43.5233
126 1QRP HH0 45.092
127 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 46.2687
128 1LYB IVA VAL VAL STA ALA STA 48.4536
Pocket No.: 2; Query (leader) PDB : 4ZL4; Ligand: 4PK; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 4zl4.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2IMP LAC 3.37838
2 5WS9 ATP 4.27928
3 1C3X 8IG 4.88722
4 3HAV ATP 6.35452
5 4COQ SAN 6.47773
6 4L77 CNL 6.53266
7 5TVF PUT 7.05882
8 1TUU AMP 8.5213
9 3R75 PYR 12.6126
APoc FAQ
Feedback