Structure of PDB 5xtd Chain j Binding Site BS01

Receptor Information
>5xtd Chain j (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNFALILMTNTLLALLLMIITFWLPQLNGYMEKSTPYECGFDPMSPARVP
FSMKFFLVAITFLLFDLEIALLLPLPWALQTTNLPLMVMSSLLLIIILAL
SLAYEWLQKGLDWAE
Ligand information
Ligand IDPLX
InChIInChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/p+1/t40-,41+,42+/m1/s1
InChIKeyYVNJQRQLQPWVSQ-IWSHAHEXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H](O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(O)OC(COC(CCCCCCCCCCCCCCC)O)COP(=O)(O)OCC[N+](C)(C)C
CACTVS 3.341CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
ACDLabs 10.04O=P(OCC(OC(O)CCCCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCCCCCCCCCCCC)O)CO[P@](=O)(O)OCC[N+](C)(C)C
FormulaC42 H89 N O8 P
Name(9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL
ChEMBL
DrugBank
ZINCZINC000058638459
PDB chain5xtd Chain U Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xtd Architecture of Human Mitochondrial Respiratory Megacomplex I2III2IV2.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		W106 L107
Binding residue
(residue number reindexed from 1)		W106 L107
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
Biological Process
GO:0006120 mitochondrial electron transport, NADH to ubiquinone
GO:0006979 response to oxidative stress
GO:0009060 aerobic respiration
GO:0009642 response to light intensity
GO:0009725 response to hormone
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
GO:0071385 cellular response to glucocorticoid stimulus
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0045271 respiratory chain complex I

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xtd, PDBe:5xtd, PDBj:5xtd
PDBsum5xtd
PubMed28844695
UniProtP03897|NU3M_HUMAN NADH-ubiquinone oxidoreductase chain 3 (Gene Name=MT-ND3)

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