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Structure of PDB 5jwc Chain H Binding Site BS02

Receptor Information >5jwc 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 ID 4W0 InChI InChI=1S/C24H17F4NO2/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)31-24(26,27)28/h2-12H,13H2,1H3,(H,29,30) InChIKey OPUNZJHITPCTFC-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.9.2 CC1=C(Nc2cccc(c2C1=O)F)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F CACTVS 3.385 CC1=C(Nc2cccc(F)c2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3 ACDLabs 12.01 c1cc2c(c(c1)F)C(C(=C(N2)c3ccc(cc3)Cc4ccc(OC(F)(F)F)cc4)C)=O Formula C24 H17 F4 N O2 Name 5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one ChEMBL CHEMBL4060939 DrugBank ZINC PDB chain 5jwc Chain A Residue 609 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 5jwc Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria Resolution 2.051 Å Binding residue (original residue number in PDB) L84 G87 S90 R177 P530 I532 K533 Binding residue (residue number reindexed from 1) L46 G49 S52 R139 P492 I494 K495 Annotation score 1 Binding affinity MOAD: ic50=3.73nM

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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