Receptor
PDB id Resolution Class Description Source Keywords
1M43 2.4 Å EC: 3.4.23.39 CRYSTAL STRUCTURE OF PMII IN COMPLEX WITH PEPSTATIN A TO 2.4 PLASMODIUM FALCIPARUM PLASMEPSIN II HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: NOVEL UNCOMPLEXED AND COMPLEX STRUCTURES OF PM II, ASPARTIC PROTEASE FROM P. FALCIPARUM TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IVA VAL VAL STA ALA STA C:647;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
696.992 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YIC 1.9 Å EC: 3.4.23.39 CRYSTAL STRUCTURE OF KNI-10333 BOUND PLASMEPSIN II (PMII) FR PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM PLASMEPSIN PLASMEPSIN II KNI-10333 ASPARTIC PROTEASE PLAFALCIPARUM DRUG DEVELOPMENT INHIBITOR HYDROLASE
Ref.: DECIPHERING THE MECHANISM OF POTENT PEPTIDOMIMETIC INHIBITORS TARGETING PLASMEPSINS - BIOCHEMICAL AND STRUCTURAL INSIGHTS. FEBS J. V. 285 3077 2018
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M43 - IVA VAL VAL STA ALA STA n/a n/a
2 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
3 5YIE Ki = 5.6 nM 8VF C39 H51 N5 O6 S CCN(CCN)c1....
4 5YID Ki = 4 nM K95 C37 H44 N4 O6 S2 CC1([C@H](....
5 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
6 5YIC Ki = 1.3 nM 8VO C37 H45 N5 O6 S2 CC1([C@H](....
7 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
8 1XDH - IVA VAL VAL STA ALA STA n/a n/a
9 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
10 5YIB Ki = 3.3 nM 8VC C40 H53 N5 O6 S Cc1cc(cc(c....
11 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
12 5YIA Ki = 3 nM 8V9 C37 H44 N4 O7 S2 CC1([C@H](....
13 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1M43 - IVA VAL VAL STA ALA STA n/a n/a
2 4Y6M - 48Q C39 H52 N4 O4 CCCN(CCC)C....
3 5YIE Ki = 5.6 nM 8VF C39 H51 N5 O6 S CCN(CCN)c1....
4 5YID Ki = 4 nM K95 C37 H44 N4 O6 S2 CC1([C@H](....
5 2IGX - A1T C41 H49 N5 O2 CCCCCc1ccc....
6 5YIC Ki = 1.3 nM 8VO C37 H45 N5 O6 S2 CC1([C@H](....
7 4CKU ic50 = 0.15 uM P2F C38 H52 N4 O6 S CCCN(CCC)C....
8 1XDH - IVA VAL VAL STA ALA STA n/a n/a
9 1LF2 - R37 C32 H41 N3 O4 Cc1cccc(c1....
10 5YIB Ki = 3.3 nM 8VC C40 H53 N5 O6 S Cc1cc(cc(c....
11 1LEE - R36 C32 H41 N3 O4 Cc1cccc(c1....
12 5YIA Ki = 3 nM 8V9 C37 H44 N4 O7 S2 CC1([C@H](....
13 1XE5 - 5FE C29 H47 F6 N5 O9 C[C@@H](C(....
14 1QS8 - IVA VAL VAL STA ALA STA n/a n/a
15 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
16 3QVI - K95 C37 H44 N4 O6 S2 CC1([C@H](....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1HRN ic50 = 9 nM 03D C30 H49 N O5 CC(C)C[C@@....
2 2V0Z ic50 = 0.0006 uM C41 C30 H53 N3 O6 CC(C)[C@@H....
3 1M43 - IVA VAL VAL STA ALA STA n/a n/a
4 2BJU ic50 = 34 nM IH4 C37 H44 N4 O3 CCCCCc1ccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IVA VAL VAL STA ALA STA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IVA VAL VAL STA ALA STA 1 1
2 ASN VAL 0.463415 0.65625
3 VAL VAL VAL ALA 0.444444 0.88
4 GLN VAL 0.422222 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: IVA VAL VAL STA ALA STA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 5FE 0.8660
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YIC; Ligand: 8VO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5yic.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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