Structure of PDB 5xth Chain E Binding Site BS01

Receptor Information

>5xth Chain E (length=113) Species: 9606 (Homo sapiens)

FVKPIFSRDMNEAKRRVRELYRAWYREVPNTVHQFQLDITVKMGRDKVRE
MFMKNAHVTDPRVVDLLVIKGKIELEETIKVWKQRTHVMRFFHETEAPRP
KDFLSKFYVGHDP

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: 5xth Chain E Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xth Architecture of Human Mitochondrial Respiratory Megacomplex I2III2IV2.
• Resolution: 3.9 Å
• Binding residue (original residue number in PDB): M25 W39 M66 F67 N70 V73 V79 L82 V83
• Binding residue (residue number reindexed from 1): M10 W24 M51 F52 N55 V58 V64 L67 V68
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0045271 respiratory chain complex I

External links

• PDB: RCSB:5xth, PDBe:5xth, PDBj:5xth
• PDBsum: 5xth
• PubMed: 28844695
• UniProt: P56556|NDUA6_HUMAN NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6 (Gene Name=NDUFA6)