Structure of PDB 5xti Chain Bs Binding Site BS01

Receptor Information
>5xti Chain Bs (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPMANLLLLIVPILIAMAFLMLTERKILGYMQLRKGPNVVGPYGLLQPFA
DAMKLFTKEPLKPATSTITLYITAPTLALTIALLLWTPLPMPNPLVNLNL
GLLFILATSSLAVYSILWSGWASNSNYALIGALRAVAQTISYEVTLAIIL
LSTLLMSGSFNLSTLITTQEHLWLLLPSWPLAMMWFISTLAETNRAPFDL
AEGESELVSGFNIEYAAGPFALFFMAEYTNIIMMNTLTTTIFLGTTYDAL
SPELYTTYFVTKTLLLTSLFLWIRTAYPRFRYDQLMHLLWKNFLPLTLAL
LMWHVSMPITISSIPPQT
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 chain5xti Chain BB Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xti Architecture of Human Mitochondrial Respiratory Megacomplex I2III2IV2.
Resolution17.4 Å
Binding residue
(original residue number in PDB)		M183 M184 F186 L288 N292
Binding residue
(residue number reindexed from 1)		M183 M184 F186 L288 N292
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.2: NADH:ubiquinone reductase (H(+)-translocating).
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
Biological Process
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xti, PDBe:5xti, PDBj:5xti
PDBsum5xti
PubMed28844695
UniProtH9PGF0

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