Structure of PDB 6pjo Chain A Binding Site BS01

Receptor Information

>6pjo Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: OQ7
• InChI: InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)35-25(18-22-10-4-2-5-11-22)20-28(38)27(19-23-12-6-3-7-13-23)36-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,39)(H,36,41)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1
• InChIKey: PFQCUMURCZHTBY-NNDBWJOKSA-N
• SMILES:
  CACTVS 3.385: COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)Cc5ccccc5
  OpenEye OEToolkits 2.0.7: COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
  CACTVS 3.385: COC(=O)N[CH](C1CCCC1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)Cc5ccccc5
  ACDLabs 12.01: C2C1C(COC1OC2)OC(=O)NC(Cc3ccccc3)C(CC(Cc4ccccc4)NC(C(C5CCCC5)NC(OC)=O)=O)O
  OpenEye OEToolkits 2.0.7: COC(=O)NC(C1CCCC1)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O
• Formula: C34 H45 N3 O8
• Name: methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
• ChEMBL: CHEMBL4644235
• PDB chain: 6pjo Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pjo Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D29 D30 G48 G49 I50 P81 I84
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 D30 G48 G49 I50 P81 I84
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.161nM

Enzymatic activity

• Catalytic site (original residue number in PDB): D25 T26 G27
• Catalytic site (residue number reindexed from 1): D25 T26 G27
• Enzyme Commision number: 2.7.7.-
  2.7.7.49: RNA-directed DNA polymerase.
  2.7.7.7: DNA-directed DNA polymerase.
  3.1.-.-
  3.1.13.2: exoribonuclease H.
  3.1.26.13: retroviral ribonuclease H.
  3.4.23.16: HIV-1 retropepsin.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:6pjo, PDBe:6pjo, PDBj:6pjo
• PDBsum: 6pjo
• PubMed: 32672965
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)