Structure of PDB 5ivq Chain B Binding Site BS01

Receptor Information

>5ivq Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 6EH
• InChI: InChI=1S/C24H31N3O4/c1-30-24(29)27-22(23(28)26-14-8-13-20-17-25-15-16-31-20)21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,20-22,25H,8,13-17H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m1/s1
• InChIKey: JLOXTJQCNGOWCO-IRLDBZIGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: COC(=O)NC(C(c1ccccc1)c2ccccc2)C(=O)NCCCC3CNCCO3
  CACTVS 3.385
  OpenEye OEToolkits 2.0.4: COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCC[C@@H]3CNCCO3
  ACDLabs 12.01: C3NCC(CCCNC(=O)C(C(c1ccccc1)c2ccccc2)NC(OC)=O)OC3
  CACTVS 3.385: COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCC[CH]3CNCCO3
• Formula: C24 H31 N3 O4
• Name: Nalpha-(methoxycarbonyl)-N-{3-[(2R)-morpholin-2-yl]propyl}-beta-phenyl-L-phenylalaninamide
• ZINC: ZINC000584904731
• PDB chain: 5ivq Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ivq Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group.
• Resolution: 1.57 Å
• Binding residue (original residue number in PDB): R8 D25 V82 I84
• Binding residue (residue number reindexed from 1): R8 D25 V82 I84
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D25 T26 G27
• Catalytic site (residue number reindexed from 1): D25 T26 G27

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:5ivq, PDBe:5ivq, PDBj:5ivq
• PDBsum: 5ivq
• PubMed: 27437081
• UniProt: Q77VV3