Structure of PDB 7o71 Chain R Binding Site BS01

Receptor Information

>7o71 Chain R (length=106) Species: 4952 (Yarrowia lipolytica)

PVPFSAANKKLVTSMYRQSLKLARNWISNRQLFRQKAVEIRHKFDQNAQI
SNPRLLARTLDETRAHLYEFRHPDPIVPPSFPGGTKYERNVPPRMEKIMQ
HNLYEP

Ligand information

• Ligand ID: ZMP
• InChI: InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m1/s1
• InChIKey: HDTINWYIVVMRIN-HSZRJFAPSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
  OpenEye OEToolkits 2.0.5: CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
  ACDLabs 12.01: OP(=O)(OCC(C(C(NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC)=O)O)(C)C)O
  CACTVS 3.385: CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  OpenEye OEToolkits 2.0.5: CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
• Formula: C25 H49 N2 O8 P S
• Name: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate
• ZINC: ZINC000145431082
• PDB chain: 7o71 Chain R Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7o71 High-resolution structure and dynamics of mitochondrial complex I-Insights into the proton pumping mechanism.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): P6 F7 N11 K12 F47 N50 A51 L59 T66 H69
• Binding residue (residue number reindexed from 1): P3 F4 N8 K9 F44 N47 A48 L56 T63 H66
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0006120 mitochondrial electron transport, NADH to ubiquinone

Cellular Component

• GO:0005739 mitochondrion
• GO:0005743 mitochondrial inner membrane
• GO:0045271 respiratory chain complex I

External links

• PDB: RCSB:7o71, PDBe:7o71, PDBj:7o71
• PDBsum: 7o71
• PubMed: 34767441
• UniProt: Q6C9Z1