Structure of PDB 4gae Chain B

Receptor sequence

>4gaeB (length=410) Species: 137071 (Plasmodium falciparum HB3)

PINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQAR
EFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSIDK
IVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNAK
IIPVDSEHSAIFQCLDNNKVIKTKCLQDNFSKINNINKIFLCSSGGPFQN
LTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDVD
YNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIKT
NLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEIA
NNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAKD
KATDIYNKHN

3D structure

• PDB: 4gae Antimalarial and Structural Studies of Pyridine-containing Inhibitors of 1-Deoxyxylulose-5-phosphate Reductoisomerase.
• Chain: B
• Resolution: 2.3 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	NDP	B	G84 T86 G87 S88 I89 Y113 V114 N115 K116 S117 H136 G180 I181 D182 Q185 A203 N204 K205 D231 M360	G8 T10 G11 S12 I13 Y37 V38 N39 K40 S41 H60 G104 I105 D106 Q109 A127 N128 K129 D155 M284
BS02	FOB	B	D231 S232 S269 S270 W296 S306 N311 K312 C338	D155 S156 S193 S194 W220 S230 N235 K236 C262	MOAD: Ki=0.013uM
BS03	FOQ	B	S232 S269 S270 W296 S306 N311 K312 C338	S156 S193 S194 W220 S230 N235 K236 C262	MOAD: Ki=0.013uM
BS04	MN	B	D231 E233 E315	D155 E157 E239
BS05	MN	B	Q239 L241	Q163 L165

Gene Ontology

Molecular Function

• 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

External links

• PDB: RCSB:4gae, PDBe:4gae, PDBj:4gae
• PDBsum: 4gae
• PubMed: 23795240
• UniProt: O96693|DXR_PLAFX 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)