Structure of PDB 4kp7 Chain A Binding Site BS03

Receptor Information
>4kp7 Chain A (length=409) 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
IIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQN
LTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVD
YNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKT
NLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIA
NNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKD
KATDIYNKH
Ligand information
Ligand ID1UQ
InChIInChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyIWQBQVIYTMIQRL-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(O)C(=O)CS[C@@H](c1ccccc1)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CN(C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O)O
OpenEye OEToolkits 1.7.6CN(C(=O)CSC(c1ccccc1)P(=O)(O)O)O
CACTVS 3.370CN(O)C(=O)CS[CH](c1ccccc1)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(SCC(=O)N(O)C)c1ccccc1
FormulaC10 H14 N O5 P S
Name[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid
ChEMBLCHEMBL2431003
DrugBank
ZINCZINC000096284888
PDB chain4kp7 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kp7 IspC as Target for Antiinfective Drug Discovery: Synthesis, Enantiomeric Separation, and Structural Biology of Fosmidomycin Thia Isosters.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D231 S232 E233 S269 S270 W296 M298 S306 N311 K312
Binding residue
(residue number reindexed from 1)		D155 S156 E157 S193 S194 W220 M222 S230 N235 K236
Annotation score1
Binding affinityMOAD: ic50=9.4nM
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:4kp7, PDBe:4kp7, PDBj:4kp7
PDBsum4kp7
PubMed24032981
UniProtO96693|DXR_PLAFX 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

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