Structure of PDB 8jnw Chain A Binding Site BS02

Receptor Information

>8jnw Chain A (length=411) Species: 137071 (Plasmodium falciparum HB3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KPINVAIFGSTGSIGTNALNIIRECNKIENVFNVKALYVNKSVNELYEQA
REFLPEYLCIHDKSVYEELKELVKNIKDYKPIILCGDEGMKEICSSNSID
KIVIGIDSFQGLYSTMYAIMNNKIVALANKESIVSAGFFLKKLLNIHKNA
KIIPVDSEHSAIFQCLDNNKVLKTKCLQDNFSKINNINKIFLCSSGGPFQ
NLTMDELKNVTSENALKHPKWKMGKKITIDSATMMNKGLEVIETHFLFDV
DYNDIEVIVHKECIIHSCVEFIDKSVISQMYYPDMQIPILYSLTWPDRIK
TNLKPLDLAQVSTLTFHKPSLEHFPCIKLAYQAGIKGNFYPTVLNASNEI
ANNLFLNNKIKYFDISSIISQVLESFNSQKVSENSEDLMKQILQIHSWAK
DKATDIYNKHN

Ligand information

Ligand ID

InChI

InChI=1S/Mn/q+2

InChIKey

WAEMQWOKJMHJLA-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Mn+2]
CACTVS 3.341	[Mn++]

Formula

Name

MANGANESE (II) ION

PDB chain

8jnw Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8jnw Reverse N -Substituted Hydroxamic Acid Derivatives of Fosmidomycin Target a Previously Unknown Subpocket of 1-Deoxy-d-xylulose 5-Phosphate Reductoisomerase (DXR).
Resolution	1.44 Å
Binding residue (original residue number in PDB)	D231 S232 E233 E315
Binding residue (residue number reindexed from 1)	D156 S157 E158 E240
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.

External links

PDB	RCSB:8jnw, PDBe:8jnw, PDBj:8jnw
PDBsum	8jnw
PubMed	38647213
UniProt	Q8IKG4\|DXR_PLAF7 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

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