Structure of PDB 4oof Chain A Binding Site BS03

Receptor Information
>4oof Chain A (length=378) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQ
TGVTNIAVADEHAAQRVGDIPYHGSDAATRLVEQTEADVVLNALVGALGL
RPTLAALKTGARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQC
LRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGAHPTFSMGPMNT
LNSASLVNKGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIA
QASPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVE
LARQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQ
WAVEPATVDDVLDAQRWARERAQRAVSG
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 chain4oof Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oof Alteration of the Flexible Loop in 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase Boosts Enthalpy-Driven Inhibition by Fosmidomycin.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D151 S152 E153 A176 S177 H200 M205 S213 N218 K219
Binding residue
(residue number reindexed from 1)		D141 S142 E143 A166 S167 H190 M195 S203 N208 K209
Annotation score1
Binding affinityMOAD: Ki=60nM
BindingDB: IC50=80nM,Ki=140nM,Kd=40nM
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016491 oxidoreductase activity
GO:0030145 manganese ion binding
GO:0030604 1-deoxy-D-xylulose-5-phosphate reductoisomerase activity
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
GO:0070402 NADPH binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0051483 terpenoid biosynthetic process, mevalonate-independent
GO:0051484 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway involved in terpenoid biosynthetic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4oof, PDBe:4oof, PDBj:4oof
PDBsum4oof
PubMed24825256
UniProtP9WNS1|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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