Structure of PDB 8ic2 Chain n Binding Site BS01

Receptor Information

>8ic2 Chain n (length=177) Species: 10090 (Mus musculus)

AFCAPPAYLTHQQKVLRLYKRALRHLESWCIHRDKYRYFACLMRARFEEH
KNEKDMMRATQLLREAEEEFWQNQHPQPYIFPDSPGGTSFERYECYKVPE
WCLDYWHPSEKAMYPDYFSKREQWKKLRMESWDREVKQLQEETSPDGIMT
EALPPARREGDLPPLWWHIVTRPRERP

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: 8ic2 Chain n Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ic2 Respiratory complex CI:CIII2, type I, PERK -/- mouse under cold temperature
• Resolution: 6.3 Å
• Binding residue (original residue number in PDB): H12 V16 R47 F48 H51 K52 A67 E70 F71 N74
• Binding residue (residue number reindexed from 1): H11 V15 R46 F47 H50 K51 A66 E69 F70 N73
• Annotation score: 1

External links

• PDB: RCSB:8ic2, PDBe:8ic2, PDBj:8ic2
• PDBsum: 8ic2
• UniProt: Q9CQJ8|NDUB9_MOUSE NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9 (Gene Name=Ndufb9)