Structure of PDB 3r0i Chain A

Receptor sequence

>3r0iA (length=393) Species: 83333 (Escherichia coli K-12)

MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFS
PRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAA
IVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVD
SEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLAT
MTPDQACSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSV
IHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSAL
TFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTD
IAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS

3D structure

• PDB: 3r0i Reverse Fosmidomycin Derivatives against the Antimalarial Drug Target IspC (Dxr).
• Chain: A
• Resolution: 2.1 Å

Enzymatic activity

• Enzyme Commision number: 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	MN	A	D150 E152 E231	D150 E152 E226
BS02	C0K	A	E152 G185 S186 S222 N227 K228 S254 M276	E152 G185 S186 S217 N222 K223 S249 M271	MOAD: ic50=0.12uM PDBbind-CN: -logKd/Ki=6.92,IC50=0.12uM

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

External links

• PDB: RCSB:3r0i, PDBe:3r0i, PDBj:3r0i
• PDBsum: 3r0i
• PubMed: 21866890
• UniProt: P45568|DXR_ECOLI 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)