Structure of PDB 4gae Chain B Binding Site BS03

Receptor Information
>4gae Chain B (length=410) Species: 137071 (Plasmodium falciparum HB3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAR
EFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDK
IVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAK
IIPVDSEHSAIFQCLDNNKVIKTKCLQDNFSKINNINKIFLCSSGGPFQN
LTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVD
YNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKT
NLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIA
NNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKD
KATDIYNKHN
Ligand information
Ligand IDFOQ
InChIInChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m0/s1
InChIKeyAMWIPWYKSYZXGB-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N(CCC(c1ccncc1)P(=O)(O)O)O
OpenEye OEToolkits 1.7.6CC(=O)N(CC[C@@H](c1ccncc1)P(=O)(O)O)O
CACTVS 3.370CC(=O)N(O)CC[CH](c1ccncc1)[P](O)(O)=O
CACTVS 3.370CC(=O)N(O)CC[C@@H](c1ccncc1)[P](O)(O)=O
ACDLabs 12.01O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C
FormulaC10 H15 N2 O5 P
Name[(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000095584105
PDB chain4gae Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4gae Antimalarial and Structural Studies of Pyridine-containing Inhibitors of 1-Deoxyxylulose-5-phosphate Reductoisomerase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S232 S269 S270 W296 S306 N311 K312 C338
Binding residue
(residue number reindexed from 1)		S156 S193 S194 W220 S230 N235 K236 C262
Annotation score1
Binding affinityMOAD: Ki=0.013uM
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:4gae, PDBe:4gae, PDBj:4gae
PDBsum4gae
PubMed23795240
UniProtO96693|DXR_PLAFX 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

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