Structure of PDB 7w2k Chain E Binding Site BS01

Receptor Information

>7w2k Chain E (length=115) Species: 9823 (Sus scrofa)

GTSVKPIFSRDMNEAKRRVRELYRAWYREVPNTVHLFQLDISVKQGRDKV
REMFMKNAHVTDPRVVDLLVIKGKMELEETINVWKQRTHIMRFFHETEAP
RPTDFLSKFYVGHDP

Ligand information

• Ligand ID: 8Q1
• InChI: InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1
• InChIKey: MVHUOSAYFQKAMT-NRFANRHFSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
  CACTVS 3.385: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
  ACDLabs 12.01: O=C(CCCCCCCCCCC)SCCNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
• Formula: C23 H45 N2 O8 P S
• Name: S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate;
  S-dodecanoyl-4'-phosphopantetheine
• ZINC: ZINC000535385355
• PDB chain: 7w2k Chain G Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7w2k The coupling mechanism of mammalian mitochondrial complex I.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): F67 N70 A71 V73 F106
• Binding residue (residue number reindexed from 1): F54 N57 A58 V60 F93
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0045271 respiratory chain complex I

External links

• PDB: RCSB:7w2k, PDBe:7w2k, PDBj:7w2k
• PDBsum: 7w2k
• PubMed: 35145322
• UniProt: F1SJP6