Structure of PDB 3ras Chain A Binding Site BS02

Receptor Information
>3ras Chain A (length=379) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLRVVVLGSTGSIGTQALQVIADNPDRFEVVGLAAGGAHLDTLLRQRAQ
TGVTNIAVADEHAAQRVGDIPYHGSDAATRLVEQTEADVVLNALVGALGL
RPTLAALKTGARLALANKESLVAGGSLVLRAARPGQIVPVDSEHSALAQC
LRGGTPDEVAKLVLTASGGPFRGWSAADLEHVTPEQAGAHPTWSMGPMNT
LNSASLVNKGLEVIETHLLFGIPYDRIDVVVHPQSIIHSMVTFIDGSTIA
QASPPDMKLPISLALGWPRRVSGAAAACDFHTASSWEFEPLDTDVFPAVE
LARQAGVAGGCMTAVYNAANEEAAAAFLAGRIGFPAIVGIIADVLHAADQ
WAVEPATVDDVLDAQRWARERAQRAVSGM
Ligand information
Ligand IDFM5
InChIInChI=1S/C11H14Cl2NO5P/c1-7(15)14(16)5-4-11(20(17,18)19)8-2-3-9(12)10(13)6-8/h2-3,6,11,16H,4-5H2,1H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyABGCTQYLJZGMBM-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(=O)N(CCC(c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O
OpenEye OEToolkits 1.6.1CC(=O)N(CC[C@@H](c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O
CACTVS 3.352CC(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O
CACTVS 3.352CC(=O)N(O)CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O
FormulaC11 H14 Cl2 N O5 P
Name3-(N-HYDROXYACETAMIDO)-1-(3,4-DICHLOROPHENYL)PROPYLPHOSPHONIC ACID
ChEMBL
DrugBank
ZINCZINC000028572273
PDB chain3ras Chain A Residue 390 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ras Inhibition of 1-deoxy-D-xylulose-5-phosphate reductoisomerase by lipophilic phosphonates: SAR, QSAR, and crystallographic studies.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		S152 A176 S177 W203 M205 S213 N218 K219 S245 P265
Binding residue
(residue number reindexed from 1)		S142 A166 S167 W193 M195 S203 N208 K209 S235 P255
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:3ras, PDBe:3ras, PDBj:3ras
PDBsum3ras
PubMed21561155
UniProtP9WNS1|DXR_MYCTU 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

[Back to BioLiP]