Structure of PDB 8iap Chain W Binding Site BS01

Receptor Information

>8iap Chain W (length=114) Species: 10090 (Mus musculus)

TSVKPIFSRDLNEAKRRVRELYRAWYREVPNTVHLMQLDITVKQGRDKVR
EMFMKNAHVTDPRVVDLLVIKGKMELQETIKVWKQRTHVMRFFHETETPR
PKDFLSKFYMGHDP

Ligand information

• Ligand ID: EHZ
• InChI: InChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m0/s1
• InChIKey: JYSKQPQRUCZFIQ-REWPJTCUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
  CACTVS 3.385: CCCCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  CACTVS 3.385: CCCCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O
• Formula: C25 H49 N2 O9 P S
• Name: ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate
• PDB chain: 8iap Chain W Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8iap Respiratory complex Peripheral Arm of CI, focus-refined map of type I, Wild type mouse under thermoneutral temperature
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): L28 K32 W42 V66 M69 F70 N73 A74 V76
• Binding residue (residue number reindexed from 1): L11 K15 W25 V49 M52 F53 N56 A57 V59
• Annotation score: 1

External links

• PDB: RCSB:8iap, PDBe:8iap, PDBj:8iap
• PDBsum: 8iap
• UniProt: Q9CQZ5|NDUA6_MOUSE NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6 (Gene Name=Ndufa6)