Structure of PDB 4y67 Chain A Binding Site BS01

Receptor Information
>4y67 Chain A (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 IDRC5
InChIInChI=1S/C14H22NO5P/c1-15(17)14(16)10-13(11-21(18,19)20)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyYKRNADVNYIPUET-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(O)C(=O)C[C@@H](CCCc1ccccc1)C[P](O)(O)=O
CACTVS 3.385CN(O)C(=O)C[CH](CCCc1ccccc1)C[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)CC(CCCc1ccccc1)CC(=O)N(O)C
OpenEye OEToolkits 1.9.2CN(C(=O)C[C@@H](CCCc1ccccc1)CP(=O)(O)O)O
OpenEye OEToolkits 1.9.2CN(C(=O)CC(CCCc1ccccc1)CP(=O)(O)O)O
FormulaC14 H22 N O5 P
Name[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-phenylpentyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000230570823
PDB chain4y67 Chain A Residue 501 [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]
PDB4y67 Synthesis and Bioactivity of beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S232 E233 S269 S270 W296 S306 N311 K312 H341 P358 D359
Binding residue
(residue number reindexed from 1)		S156 E157 S193 S194 W220 S230 N235 K236 H265 P282 D283
Annotation score1
Binding affinityMOAD: ic50=0.117uM
PDBbind-CN: -logKd/Ki=6.93,IC50=0.117uM
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:4y67, PDBe:4y67, PDBj:4y67
PDBsum4y67
PubMed25781377
UniProtQ8IKG4|DXR_PLAF7 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

[Back to BioLiP]