Structure of PDB 4rcv Chain B Binding Site BS03

Receptor Information
>4rcv Chain B (length=377) 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
LRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGATWSMGPMNTLN
SASLVNKGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQA
SPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVELA
RQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQWA
VEPATVDDVLDAQRWARERAQRAVSGM
Ligand information
Ligand IDPO3
InChIInChI=1S/O3P/c1-4(2)3/q-3
InChIKeyAQSJGOWTSHOLKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P-]([O-])=O
ACDLabs 10.04[O-][PH2-]([O-])=O
OpenEye OEToolkits 1.5.0[O-][P-](=O)[O-]
FormulaO3 P
NamePHOSPHITE ION
ChEMBL
DrugBank
ZINC
PDB chain4rcv Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rcv The role of phosphate in a multistep enzymatic reaction: reactions of the substrate and intermediate in pieces.
Resolution2.294 Å
Binding residue
(original residue number in PDB)		A176 S177 S213 K219
Binding residue
(residue number reindexed from 1)		A166 S167 S201 K207
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rcv, PDBe:4rcv, PDBj:4rcv
PDBsum4rcv
PubMed25642788
UniProtP9WNS1|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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