Structure of PDB 4y6s Chain B Binding Site BS02

Receptor Information
>4y6s 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 ID48S
InChIInChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(8-19(16,17)18)7-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyWSGLUPNSGLKEIM-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)[C@@H](CC(=O)N(C)O)CP(=O)(O)O
ACDLabs 12.01O=P(O)(O)CC(c1ccc(cc1)C)CC(=O)N(O)C
CACTVS 3.385CN(O)C(=O)C[C@@H](C[P](O)(O)=O)c1ccc(C)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)C(CC(=O)N(C)O)CP(=O)(O)O
CACTVS 3.385CN(O)C(=O)C[CH](C[P](O)(O)=O)c1ccc(C)cc1
FormulaC12 H18 N O5 P
Name[(2R)-4-[hydroxy(methyl)amino]-2-(4-methylphenyl)-4-oxobutyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000230570987
PDB chain4y6s Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y6s Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S232 E233 S269 S270 P294 W296 M298 S306 N311 K312
Binding residue
(residue number reindexed from 1)		S156 E157 S193 S194 P218 W220 M222 S230 N235 K236
Annotation score1
Binding affinityMOAD: ic50=9.3uM
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:4y6s, PDBe:4y6s, PDBj:4y6s
PDBsum4y6s
PubMed25781377
UniProtQ8IKG4|DXR_PLAF7 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

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