Structure of PDB 3anl Chain B Binding Site BS02

Receptor Information
>3anl Chain B (length=398) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFS
PRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAA
IVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVD
SEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLAT
MTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLI
HPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFC
KLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQ
IRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS
Ligand information
Ligand IDSYC
InChIInChI=1S/C6H8NO3P/c8-11(9,10)5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)
InChIKeyWVWCWWLEFNGDBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[P](O)(=O)Cc1ccccn1
OpenEye OEToolkits 1.7.0c1ccnc(c1)CP(=O)(O)O
ACDLabs 12.01O=P(O)(O)Cc1ncccc1
FormulaC6 H8 N O3 P
Name(pyridin-2-ylmethyl)phosphonic acid
ChEMBLCHEMBL1615245
DrugBank
ZINCZINC000039275106
PDB chain3anl Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3anl Structures of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase/Lipophilic Phosphonate Complexes
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G184 S185 H208 N210 W211 K227
Binding residue
(residue number reindexed from 1)		G185 S186 H209 N211 W212 K228
Annotation score1
Binding affinityMOAD: ic50=4.6uM
BindingDB: IC50=4600nM
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0030145 manganese ion binding
GO:0030604 1-deoxy-D-xylulose-5-phosphate reductoisomerase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0070402 NADPH binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0051484 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway involved in terpenoid biosynthetic process
Cellular Component
GO:1990065 Dxr protein complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3anl, PDBe:3anl, PDBj:3anl
PDBsum3anl
PubMed21379374
UniProtP45568|DXR_ECOLI 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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