Structure of PDB 5jwb Chain A Binding Site BS04

Receptor Information

>5jwb Chain A (length=493) Species: 36329 (Plasmodium falciparum 3D7)

RKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGT
LSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVK
LFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCT
LPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFI
SISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHI
QSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEK
LRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTKLTSEALKLKQSE
LTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAK
QEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYEL
KGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK

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: 5jwb Chain A Residue 604

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jwb Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): R72 T76
• Binding residue (residue number reindexed from 1): R34 T38
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.6.5.9: NADH:ubiquinone reductase (non-electrogenic).

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003954 NADH dehydrogenase activity
• GO:0003960 NADPH:quinone reductase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity

Biological Process

• GO:0006116 NADH oxidation

Cellular Component

• GO:0005739 mitochondrion

External links

• PDB: RCSB:5jwb, PDBe:5jwb, PDBj:5jwb
• PDBsum: 5jwb
• PubMed: 28195463
• UniProt: Q8I302