Structure of PDB 1onp Chain A Binding Site BS02

Receptor Information
>1onp Chain A (length=397) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFS
PRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAA
IVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVD
SEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLAT
MTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLI
HPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFC
KLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQ
IRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLA
Ligand information
Ligand IDFOM
InChIInChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)
InChIKeyGJXWDTUCERCKIX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)CCCN(O)C=O
OpenEye OEToolkits 1.5.0C(CN(C=O)O)CP(=O)(O)O
CACTVS 3.341ON(CCC[P](O)(O)=O)C=O
FormulaC4 H10 N O5 P
Name3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID;
FOSMIDOMYCIN
ChEMBLCHEMBL203125
DrugBankDB02948
ZINCZINC000012502867
PDB chain1onp Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1onp Structural basis of fosmidomycin action revealed by the complex with 2-C-methyl-D-erythritol 4-phosphate synthase (IspC). Implications for the catalytic mechanism and anti-malaria drug development.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E152 S186 W212 N227 K228
Binding residue
(residue number reindexed from 1)		E152 S186 W212 N227 K228
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,IC50=0.030uM
BindingDB: IC50=30nM
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:0042802 identical protein binding
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:1990065 Dxr protein complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1onp, PDBe:1onp, PDBj:1onp
PDBsum1onp
PubMed12621040
UniProtP45568|DXR_ECOLI 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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