Structure of PDB 5xtc Chain f Binding Site BS01

Receptor Information

>5xtc Chain f (length=47) Species: 9606 (Homo sapiens)

KFYVREPPNAKPDWLKVGFTLGTTVFLWIYLIKQHNEDILEYKRRNG

Ligand information

• Ligand ID: PLX
• InChI: InChI=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
• InChIKey: YVNJQRQLQPWVSQ-IWSHAHEXSA-O
• SMILES:
  CACTVS 3.341: CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@H](O)CCCCCCCCCCCCCCC)CO[P@@](O)(=O)OCC[N+](C)(C)C
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCCCC(O)OC(COC(CCCCCCCCCCCCCCC)O)COP(=O)(O)OCC[N+](C)(C)C
  CACTVS 3.341: CCCCCCCCCCCCCCCCC[CH](O)O[CH](CO[CH](O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
  ACDLabs 10.04: O=P(OCC(OC(O)CCCCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCCCCCC[C@@H](O)O[C@H](CO[C@@H](CCCCCCCCCCCCCCC)O)CO[P@](=O)(O)OCC[N+](C)(C)C
• Formula: C42 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
• ZINC: ZINC000058638459
• PDB chain: 5xtc Chain g Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xtc Architecture of Human Mitochondrial Respiratory Megacomplex I2III2IV2.
• Resolution: 3.7 Å
• Binding residue (original residue number in PDB): K43 T47
• Binding residue (residue number reindexed from 1): K16 T20
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0005739 mitochondrion
• GO:0045271 respiratory chain complex I

External links

• PDB: RCSB:5xtc, PDBe:5xtc, PDBj:5xtc
• PDBsum: 5xtc
• PubMed: 28844695
• UniProt: O43677|NDUC1_HUMAN NADH dehydrogenase [ubiquinone] 1 subunit C1, mitochondrial (Gene Name=NDUFC1)