Structure of PDB 8jnw Chain B Binding Site BS05

Receptor Information
>8jnw Chain B (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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain8jnw Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8jnw Reverse N -Substituted Hydroxamic Acid Derivatives of Fosmidomycin Target a Previously Unknown Subpocket of 1-Deoxy-d-xylulose 5-Phosphate Reductoisomerase (DXR).
Resolution1.44 Å
Binding residue
(original residue number in PDB)		S139 E143
Binding residue
(residue number reindexed from 1)		S64 E68
Annotation score1
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
PDBsum8jnw
PubMed38647213
UniProtQ8IKG4|DXR_PLAF7 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (Gene Name=DXR)

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