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Receptor Information

>4y6m Chain B (length=328) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SNDNIELVDFQNIMFYGDAEVGDNQQPFTFILDTGSANLWVPSVKCTTAG
CLTKHLYDSSKSRTYEKDGTKVEMNYVSGTVSGFFSKDLVTVGNLSLPYK
FIEVIDTNGFEPTYTASTFDGILGLGWKDLSIGSVDPIVVELKNQNKIEN
ALFTFYLPVHDKHTGFLTIGGIEERFYEGPLTYEKLNHDLYWQITLDAHV
GNIMLEKANCIVDSGTSAITVPTDFLNKMLQNLDVIKVPFLPFYVTLCNN
SKLPTFEFTSENGKYTLEPEYYLQHIEDVGPGLCMLNIIGLDFPVPTFIL
GDPFMRKYFTVFDYDNHSVGIALAKKNL

Ligand ID

48Q

InChI

InChI=1S/C39H52N4O4/c1-6-19-43(20-7-2)38(46)31-24-30(25-33(26-31)42-21-12-9-13-22-42)37(45)41-35(23-29-15-10-8-11-16-29)36(44)28-40-39(3,4)32-17-14-18-34(27-32)47-5/h8,10-11,14-18,23-27,36,40,44H,6-7,9,12-13,19-22,28H2,1-5H3,(H,41,45)/b35-23-/t36-/m1/s1

InChIKey

UCBMZABMPAPJRC-LMOGZCTNSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N\C(=C/c2ccccc2)[C@H](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
OpenEye OEToolkits 2.0.4	CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCC2)C(=O)NC(=Cc3ccccc3)C(CNC(C)(C)c4cccc(c4)OC)O
CACTVS 3.385	CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(=Cc2ccccc2)[CH](O)CNC(C)(C)c3cccc(OC)c3)N4CCCCC4
OpenEye OEToolkits 2.0.4	CCCN(CCC)C(=O)c1cc(cc(c1)N2CCCCC2)C(=O)N/C(=C\c3ccccc3)/[C@@H](CNC(C)(C)c4cccc(c4)OC)O

Formula

C39 H52 N4 O4

Name

~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide

PDB chain

4y6m Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4y6m Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors.
Resolution	2.27 Å
Binding residue (original residue number in PDB)	M15 I32 D34 G36 V78 F111 I123 Y192 D214 G216 T217 S218 I300
Binding residue (residue number reindexed from 1)	M14 I31 D33 G35 V77 F110 I122 Y191 D213 G215 T216 S217 I299
Annotation score	1

Catalytic site (original residue number in PDB)	D34 S37 N39 W41 Y77 D214 T217
Catalytic site (residue number reindexed from 1)	D33 S36 N38 W40 Y76 D213 T216
Enzyme Commision number	3.4.23.39: plasmepsin II.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:4y6m, PDBe:4y6m, PDBj:4y6m
PDBsum	4y6m
PubMed	26625296
UniProt	P46925\|PLM2_PLAFX Plasmepsin II (Gene Name=PMII)

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Structure of PDB 4y6m Chain B Binding Site BS01