Structure of PDB 8e9h Chain F Binding Site BS03

Receptor Information

>8e9h Chain F (length=436) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

TPLTPVLSRFWDEPEPWTLETYRRHDGYQGLQRALSMGPDDVIAFVKDSG
LRGRGGAGFPTGTKWSFIPQERGDQPAGGPAAKPHYLVINADESEPGTCK
DIPLLLTTPHFLVEGAIIAAYAIRARHAFIYVRGEVLPVLRRLQAAVAEA
YAAGYLGTDIMGSGFDLDLIVHAGAGAYICGEETALLDSLEGRRGQPRLR
PPFPAVAGLYACPTVVNNVESIASVPPIMVNGVDWFRSMGSEKSPGFTLY
SLSGHVTRPGQYEAPLGITLRELLEYAGGVRAGHQLKFWTPGGSSTPLLT
AEHLDVPLDYEGMASVGSMLGTKALQIFDETTCVVRAVRRWTQFYAHESC
GKCTPCREGTYWLAQIYARLENGAGTEADIDKLLDISDNIFGKSFCALGD
GAASPIMSSIKHFRDEYVAHLDGGCPFDPHASTLMA

Ligand information

• Ligand ID: SF4
• InChI: InChI=1S/4Fe.4S
• InChIKey: LJBDFODJNLIPKO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
  CACTVS 3.385: S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
• Formula: Fe4 S4
• Name: IRON/SULFUR CLUSTER
• PDB chain: 8e9h Chain F Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8e9h Structure of mycobacterial respiratory complex I.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): P198 S350 C351 G352 K353 C354 C357 S395 F396 C397 L399 G400
• Binding residue (residue number reindexed from 1): P197 S349 C350 G351 K352 C353 C356 S394 F395 C396 L398 G399
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 7.1.1.-

Gene Ontology

Molecular Function

• GO:0003954 NADH dehydrogenase activity
• GO:0008137 NADH dehydrogenase (ubiquinone) activity
• GO:0010181 FMN binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0048038 quinone binding
• GO:0051287 NAD binding
• GO:0051539 4 iron, 4 sulfur cluster binding

Biological Process

• GO:0045333 cellular respiration
• GO:1902600 proton transmembrane transport

Cellular Component

• GO:0045271 respiratory chain complex I

External links

• PDB: RCSB:8e9h, PDBe:8e9h, PDBj:8e9h
• PDBsum: 8e9h
• PubMed: 36952383
• UniProt: A0QU31