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 (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4ZL4 ic50 = 0.4 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 4ZL4 ic50 = 0.4 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 4ZL4 ic50 = 0.4 nM 4PK C34 H51 N7 O7 [H]/N=C(/N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4PK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4PK 1 1
2 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: 57
This union binding pocket(no: 1) in the query (biounit: 4zl4.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YC4 43P 0.02258 0.40035 2.65152
2 1HFU NAG NDG 0.02522 0.4201 2.7027
3 4Q5M ROC 0.00003947 0.45186 2.95567
4 2FN8 RIP 0.02251 0.41372 3.9604
5 1WKR IVA VAL VAL STA ALA STA 0.0000000003628 0.65234 5
6 4X5S AZM 0.02671 0.40656 5.17241
7 1WRA PC 0.04553 0.40498 5.51948
8 4GID 0GH 0.00000003127 0.68682 5.92783
9 3MWS 017 0.00001898 0.50324 6.06061
10 2FXD DR7 0.00001945 0.49928 6.06061
11 3S43 478 0.00001396 0.47833 6.06061
12 2P3B 3TL 0.00003014 0.42599 6.06061
13 2P3C 3TL 0.00003712 0.42495 6.06061
14 3HAV ATP 0.03553 0.40245 6.35452
15 2QZX IVA VAL VAL STA ALA STA 0.0000000006654 0.69422 6.43275
16 1ZAP A70 0.000000002143 0.65802 6.43275
17 1BAI 0Q4 0.00001878 0.48012 6.45161
18 4I9B 1KA 0.03785 0.415 6.53153
19 4L77 CNL 0.02568 0.40508 6.53266
20 1J71 THR ILE THR SER 0.0000007125 0.42954 6.58683
21 3GGU 017 0.00002046 0.49654 7.07071
22 2O4N TPV 0.00001635 0.49648 7.07071
23 2YJD YJD 0.01118 0.40785 7.91667
24 4M8X KGQ 0.0001048 0.41131 8.08081
25 1GXS BEZ 0.01763 0.42011 8.22785
26 3FV3 IVA VAL VAL STA ALA STA 0.0000000001223 0.68455 8.55457
27 4HZ0 1AV 0.02167 0.41436 8.92019
28 3T3C 017 0.0000115 0.50653 9.09091
29 1SIV PSI 0.00002971 0.49702 9.09091
30 3U7S 017 0.00004681 0.47393 9.09091
31 1IDA 0PO 0.00003747 0.43458 9.09091
32 5WSY 7UC 0.02658 0.4043 9.24856
33 3NWQ 2NC 0.00002277 0.47081 10.101
34 2BJU IH4 0.000007658 0.49393 10.3604
35 3SM2 478 0.00002789 0.50575 11.3636
36 1BXO PP7 0.0000000005 0.69353 11.4551
37 3KDM TES 0.01598 0.41918 11.9266
38 1CEB AMH 0.0181 0.40473 12.5
39 3R75 PYR 0.02982 0.40305 12.6126
40 3B1E P1T 0.01553 0.40465 12.7551
41 3KA2 2NC 0.00006645 0.50326 13.7931
42 3FSM 2NC 0.00001883 0.44714 13.7931
43 4CKU P2F 0.0000003685 0.50731 13.9818
44 4YHQ G10 0.000007667 0.46379 14.1414
45 5HCT 61P 0.0000000111 0.52798 15.0358
46 4ER2 IVA VAL VAL STA ALA STA 0.000000000569 0.55716 19.0909
47 1CZI PRO PHI SMC NOR 0.000000002285 0.62355 24.1486
48 3D91 REM 0.00000002958 0.42175 24.6334
49 1FQ5 0GM 0.000000004543 0.61466 32.2188
50 2H6T IVA VAL VAL STA ALA STA 0.0003543 0.46241 38.2353
51 3O9L LPN 0.00009787 0.40102 39.759
52 3ZKI WZV 0.000004275 0.55936 43.2642
53 3ZLQ 6T9 0.00001521 0.46759 43.2642
54 3ZKN WZV 0.000001532 0.63001 43.5233
55 1QRP HH0 0.00000000893 0.62536 45.092
56 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.000000005741 0.54936 46.2687
57 1LYB IVA VAL VAL STA ALA STA 0.000000004644 0.61362 48.4536
Pocket No.: 2; Query (leader) PDB : 4ZL4; Ligand: 4PK; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 4zl4.bio2) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SQP 3J8 0.03491 0.40868 2.7027
2 4P8O 883 0.02238 0.4095 5.88235
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