Structure of PDB 5jwb Chain A Binding Site BS02

Receptor Information
>5jwb Chain A (length=493) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGT
LSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVK
LFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCT
LPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFI
SISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHI
QSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEK
LRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTKLTSEALKLKQSE
LTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAK
QEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYEL
KGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain5jwb Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jwb Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A147 G149 I352 G353 C355
Binding residue
(residue number reindexed from 1)		A109 G111 I314 G315 C317
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jwb, PDBe:5jwb, PDBj:5jwb
PDBsum5jwb
PubMed28195463
UniProtQ8I302

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