Structure of PDB 3r0i Chain A Binding Site BS02

Receptor Information
>3r0i Chain A (length=393) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFS
PRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAA
IVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVD
SEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLAT
MTPDQACSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSV
IHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSAL
TFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTD
IAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS
Ligand information
Ligand IDC0K
InChIInChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)/t10-/m0/s1
InChIKeyIZWIBRNXHRUNKD-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)[P](O)(O)=O
ACDLabs 12.01Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(O)O
CACTVS 3.370CN(O)C(=O)CC[CH](c1ccc(F)c(F)c1)[P](O)(O)=O
OpenEye OEToolkits 1.7.0CN(C(=O)CCC(c1ccc(c(c1)F)F)P(=O)(O)O)O
OpenEye OEToolkits 1.7.0CN(C(=O)CC[C@@H](c1ccc(c(c1)F)F)P(=O)(O)O)O
FormulaC11 H14 F2 N O5 P
Name{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
ChEMBL
DrugBank
ZINCZINC000072116317
PDB chain3r0i Chain A Residue 991 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r0i Reverse Fosmidomycin Derivatives against the Antimalarial Drug Target IspC (Dxr).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E152 G185 S186 S222 N227 K228 S254 M276
Binding residue
(residue number reindexed from 1)		E152 G185 S186 S217 N222 K223 S249 M271
Annotation score1
Binding affinityMOAD: ic50=0.12uM
PDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM
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:3r0i, PDBe:3r0i, PDBj:3r0i
PDBsum3r0i
PubMed21866890
UniProtP45568|DXR_ECOLI 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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