Structure of PDB 6rfs Chain O Binding Site BS01

Receptor Information

>6rfs Chain O (length=77) Species: 4952 (Yarrowia lipolytica)

RPDAEKRIAAVLESFDKISNPAAITPTASFAKDLNLDSLDTVEVVVAIEE
EFGIEIPDKEADEIKSVNQAVEYILAQ

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: 6rfs Chain O Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rfs High-resolution cryo-EM structures of respiratory complex I: Mechanism, assembly, and disease.
• Resolution: 4.04 Å
• Binding residue (original residue number in PDB): S66 L67
• Binding residue (residue number reindexed from 1): S38 L39
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000035 acyl binding
• GO:0000036 acyl carrier activity

Biological Process

• GO:0006633 fatty acid biosynthetic process
• GO:0009107 lipoate biosynthetic process
• GO:0016226 iron-sulfur cluster assembly

Cellular Component

• GO:0005739 mitochondrion
• GO:0099128 mitochondrial [2Fe-2S] assembly complex
• GO:1902494 catalytic complex

External links

• PDB: RCSB:6rfs, PDBe:6rfs, PDBj:6rfs
• PDBsum: 6rfs
• PubMed: 31844670
• UniProt: Q6C926