Structure of PDB 4a03 Chain A Binding Site BS02

Receptor Information
>4a03 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
LRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGAHPTWSMGPMNT
LNSASLVNKGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIA
QASPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVE
LARQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQ
WAVEPATVDDVLDAQRWARERAQRAVSG
Ligand information
Ligand IDF98
InChIInChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)
InChIKeyPKMNDDZSIHLLLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)CCCN(O)C(=O)C
OpenEye OEToolkits 1.7.0CC(=O)N(CCCP(=O)(O)O)O
CACTVS 3.370CC(=O)N(O)CCC[P](O)(O)=O
FormulaC5 H12 N O5 P
Name3-[ethanoyl(hydroxy)amino]propylphosphonic acid
ChEMBLCHEMBL205338
DrugBank
ZINCZINC000003923871
PDB chain4a03 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a03 Structural Studies on Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic Fr-900098.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D151 S152 A176 S177 H200 W203 M205 S213 N218 K219
Binding residue
(residue number reindexed from 1)		D141 S142 A166 S167 H190 W193 M195 S203 N208 K209
Annotation score1
Binding affinityMOAD: ic50=160nM
BindingDB: IC50=2390nM,Ki=130nM
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
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Biological Process
External links
PDB RCSB:4a03, PDBe:4a03, PDBj:4a03
PDBsum4a03
PubMed22281742
UniProtP9WNS1|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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