Structure of PDB 4wi1 Chain A Binding Site BS02

Receptor Information

>4wi1 Chain A (length=440) Species: 36329 (Plasmodium falciparum 3D7)

AHHHHHHSNILGITSKKIENFSDWYTQVIVKSELIEYYGCYILRPAAYYI
WECVQAFFNKEIKKLNVENSYFPLFVTSETIMYSVFPKWIRSYRDLPLKL
NQWNTVREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKG
IKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFED
ENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIF
YKTTDENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIP
IRIEVGPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFL
KAKKKLDDSIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRL
SSGAMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4wi1 Chain A Residue 809

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wi1 Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): T362 Q384 E409
• Binding residue (residue number reindexed from 1): T80 Q102 E113
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 6.1.1.15: proline--tRNA ligase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004812 aminoacyl-tRNA ligase activity
• GO:0004827 proline-tRNA ligase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006418 tRNA aminoacylation for protein translation
• GO:0006433 prolyl-tRNA aminoacylation

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4wi1, PDBe:4wi1, PDBj:4wi1
• PDBsum: 4wi1
• PubMed: 27798837
• UniProt: Q8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)