Structure of PDB 5jo0 Chain B Binding Site BS01

Receptor Information
>5jo0 Chain B (length=410) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAR
EFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDK
IVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAK
IIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQN
LTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVD
YNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKT
NLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIA
NNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKD
KATDIYNKHN
Ligand information
Ligand IDL56
InChIInChI=1S/C15H24NO5P/c1-12-5-3-6-13(9-12)7-4-8-14(11-22(19,20)21)10-15(17)16(2)18/h3,5-6,9,14,18H,4,7-8,10-11H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyLKGTWQXFDFYGBW-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(O)C(=O)C[CH](CCCc1cccc(C)c1)C[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)CC(CC(=O)N(C)O)CCCc1cc(ccc1)C
OpenEye OEToolkits 2.0.4Cc1cccc(c1)CCCC(CC(=O)N(C)O)CP(=O)(O)O
OpenEye OEToolkits 2.0.4Cc1cccc(c1)CCC[C@H](CC(=O)N(C)O)CP(=O)(O)O
CACTVS 3.385CN(O)C(=O)C[C@@H](CCCc1cccc(C)c1)C[P](O)(O)=O
FormulaC15 H24 N O5 P
Name[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methylphenyl)pentyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000584905591
PDB chain5jo0 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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PDB5jo0 Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S232 S269 S270 S306 N311 K312 P358
Binding residue
(residue number reindexed from 1)		S156 S193 S194 S230 N235 K236 P282
Annotation score1
Binding affinityMOAD: ic50=0.05uM
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0030604 1-deoxy-D-xylulose-5-phosphate reductoisomerase activity
GO:0046872 metal ion binding
GO:0070402 NADPH binding
Biological Process
GO:0008299 isoprenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5jo0, PDBe:5jo0, PDBj:5jo0
PDBsum5jo0
PubMed27487410
UniProtQ8IKG4|DXR_PLAF7 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

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