Structure of PDB 5xtc Chain b Binding Site BS01

Receptor Information
>5xtc Chain b (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYTPDEKLRLQQLRELRRRWLKDQELSPREPVLPPQKMGPMEKFWNKFLE
NKSPWRKMVHGVYKKSIFVFTHVLVPVWIIHYYMKYHVSEKPYGIVEKKS
RIFPGDTILETGEVIPPMKEFPDQ
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 chain5xtc Chain b Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xtc Architecture of Human Mitochondrial Respiratory Megacomplex I2III2IV2.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		Y84 Y88
Binding residue
(residue number reindexed from 1)		Y82 Y86
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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:0009060 aerobic respiration
GO:0032981 mitochondrial respiratory chain complex I assembly
GO:0042775 mitochondrial ATP synthesis coupled electron transport
GO:0042776 proton motive force-driven mitochondrial ATP synthesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0031966 mitochondrial 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:5xtc, PDBe:5xtc, PDBj:5xtc
PDBsum5xtc
PubMed28844695
UniProtO95139|NDUB6_HUMAN NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 6 (Gene Name=NDUFB6)

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