Structure of PDB 5jwa Chain H Binding Site BS08

Receptor Information
>5jwa Chain H (length=495) 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
LRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQ
SELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQN
AKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYY
ELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK
Ligand information
Ligand IDTRT
InChIInChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
InChIKeyHEUDUECKTWTQQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC
CACTVS 3.341COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC
FormulaC21 H36 O4
NameFRAGMENT OF TRITON X-100;
1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE
ChEMBL
DrugBankDB02080
ZINCZINC000005885272
PDB chain5jwa Chain H Residue 608 [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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PDB5jwa Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria
Resolution2.162 Å
Binding residue
(original residue number in PDB)		Q506 R514
Binding residue
(residue number reindexed from 1)		Q468 R476
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:5jwa, PDBe:5jwa, PDBj:5jwa
PDBsum5jwa
PubMed28195463
UniProtQ8I302

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