Structure of PDB 3a06 Chain B Binding Site BS02

Receptor Information
>3a06 Chain B (length=373) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EERTLVILGATGSIGTQTLDVLKKVKGIRLIGISFHSNLELAFKIVKEFN
VKNVAITGDVEFEDSSINVWKGSHSIEEMLEALKPDITMVAVSGFSGLRA
VLASLEHSKRVCLANKESLVCGGFLVKKKLKEKGTELIPVDSEHSAIFQV
MEPEVEKVVLTASGGALRDWKISKIDRARPEDVLKHPVWNMGARITVDSA
TMVNKAFEVLEAMELFELPFEKIEVKIHREGLVHGAVVLPDGNVKMVVSP
PDMRIPISYALFYPRRVALEPFFLRTISLSFEDPDPEKYPAFFLLKEIKD
SYALRTAFNAADEVAVEAFLKGRIRFGGIHRVIEKTLEEFQGYPQPRTLD
DVERIHFEAIKKAERVTEWLSST
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 chain3a06 Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a06 Crystal structure of 1-deoxy-d-xylulose 5-phosphate reductoisomerase from the hyperthermophile Thermotoga maritima for insights into the coordination of conformational changes and an inhibitor binding
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A163 S164 S200 K206
Binding residue
(residue number reindexed from 1)		A162 S163 S199 K205
Annotation score1
Binding affinityMOAD: ic50~100nM
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: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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3a06, PDBe:3a06, PDBj:3a06
PDBsum3a06
PubMed20353826
UniProtQ9WZZ1|DXR_THEMA 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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