Structure of PDB 3aua Chain B Binding Site BS03

Receptor Information
>3aua Chain B (length=410) Species: 5833 (Plasmodium falciparum) [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 IDF98
InChIInChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
InChIKeyPKMNDDZSIHLLLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)CCCN(O)C(=O)C
OpenEye OEToolkits 1.7.0CC(=O)N(CCCP(=O)(O)O)O
CACTVS 3.370CC(=O)N(O)CCC[P](O)(O)=O
FormulaC5 H12 N O5 P
Name3-[ethanoyl(hydroxy)amino]propylphosphonic acid
ChEMBLCHEMBL205338
DrugBank
ZINCZINC000003923871
PDB chain3aua Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3aua Molecular basis of fosmidomycin's action on the human malaria parasite Plasmodium falciparum
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D231 S232 S269 S270 H293 W296 M298 N311 K312
Binding residue
(residue number reindexed from 1)		D155 S156 S193 S194 H217 W220 M222 N235 K236
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0030145 manganese ion binding
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
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0051484 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway involved in terpenoid biosynthetic process
Cellular Component
GO:0020011 apicoplast

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3aua, PDBe:3aua, PDBj:3aua
PDBsum3aua
PubMed22355528
UniProtO96693|DXR_PLAFX 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

[Back to BioLiP]