Structure of PDB 4rcv Chain A Binding Site BS03

Receptor Information
>4rcv Chain A (length=370) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQT
GVTNIAVADEHAAQRVGDIPYHGSDAATRLVEQTEADVVLNALVGALGLR
PTLAALKTGARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQCL
RGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGPMNTLNSASLVNK
GLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIAQASPPDMKL
PISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVELARQAGVAG
GCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQWAVEPATVD
DVLDAQRWARERAQRAVSGM
Ligand information
Ligand IDDE2
InChIInChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3/t4-/m0/s1
InChIKeySEYLPRWNVFCVRQ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)[CH](O)CO
CACTVS 3.385CC(=O)[C@@H](O)CO
OpenEye OEToolkits 1.7.6CC(=O)[C@H](CO)O
OpenEye OEToolkits 1.7.6CC(=O)C(CO)O
ACDLabs 12.01O=C(C)C(O)CO
FormulaC4 H8 O3
Name1-deoxy-L-erythrulose
ChEMBL
DrugBank
ZINCZINC000013517393
PDB chain4rcv Chain A 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)		D151 S152 E153 N218 E222
Binding residue
(residue number reindexed from 1)		D140 S141 E142 N199 E203
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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