Structure of PDB 8e9i Chain I Binding Site BS01

Receptor Information

>8e9i Chain I (length=166) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

KFLDALAGFAVTLGSMFKKPITEGYPEKPGPVAPRYHGRHQLNRYPDGLE
KCIGCELCAWACPADAIYVEGADNTADERYSPGERYGRVYQINYLRCIGC
GLCIEACPTRALTMTTEYEMADDNRADLIWGKDKLLAPLQEGMQAPPHDM
APGKTDDDYYLGNVTP

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: 8e9i Chain I Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8e9i Structure of mycobacterial respiratory complex I.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): H42 C64 I69 C99 I100 G101 C102 G103 C105
• Binding residue (residue number reindexed from 1): H40 C62 I67 C97 I98 G99 C100 G101 C103
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 7.1.1.-

Gene Ontology

Molecular Function

• GO:0003954 NADH dehydrogenase activity
• GO:0005506 iron ion binding
• GO:0016651 oxidoreductase activity, acting on NAD(P)H
• GO:0046872 metal ion binding
• GO:0048038 quinone binding
• GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
• GO:0051539 4 iron, 4 sulfur cluster binding

Biological Process

• GO:0009060 aerobic respiration

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane

External links

• PDB: RCSB:8e9i, PDBe:8e9i, PDBj:8e9i
• PDBsum: 8e9i
• PubMed: 36952383
• UniProt: A0QU28|NUOI_MYCS2 NADH-quinone oxidoreductase subunit I (Gene Name=nuoI)