Structure of PDB 2jcx Chain A Binding Site BS01

Receptor Information
>2jcx Chain A (length=379) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQ
TGVTNIAVADEHAAQRVGDIPYHGSDAATRLVEQTEADVVLNALVGALGL
RPTLAALKTGARLALANKESLVAGGSLVLRAARPGQIVPVNSEHSALAQC
LRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGAHPTWSMGPMNT
LNSASLVNKGLQVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIA
QASPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVE
LARQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQ
WAVEPATVDDVLDAQRWARERAQRAVSGM
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 chain2jcx Chain A Residue 1390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jcx Structures of Mycobacterium Tuberculosis 1-Deoxy-D- Xylulose-5-Phosphate Reductoisomerase Provide New Insights Into Catalysis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S152 E153 S177 W203 S213 N218 K219 M267
Binding residue
(residue number reindexed from 1)		S142 E143 S167 W193 S203 N208 K209 M257
Annotation score1
Binding affinityMOAD: ic50=80nM
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
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Biological Process
External links
PDB RCSB:2jcx, PDBe:2jcx, PDBj:2jcx
PDBsum2jcx
PubMed17491006
UniProtP9WNS1|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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