Structure of PDB 1hvj Chain A Binding Site BS01

Receptor Information

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

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: A78
• InChI: InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/p+2/t36-,37-,38-,39-,40-/m0/s1
• InChIKey: KTXGTJRUYOGULA-HECCNADXSA-P
• SMILES:
  CACTVS 3.341: CC(C)[CH](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4
  CACTVS 3.341: CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4
  OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4
  ACDLabs 10.04: O=C(N(Cc1[nH+]cccc1)C)NC(C(=O)NC(Cc2ccccc2)CC(O)C(NC(=O)C(NC(=O)N(C)Cc3[nH+]cccc3)C(C)C)Cc4ccccc4)C(C)C
  OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4
• Formula: C44 H60 N8 O5
• Name: N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
• PDB chain: 1hvj Chain A Residue 800

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hvj Structure-Based Inhibitors of HIV-1 Protease
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R8 D25 D29 G48 G49 I50 P81 V82
• Binding residue (residue number reindexed from 1): R8 D25 D29 G48 G49 I50 P81 V82
• Annotation score: 1
• Binding affinity: MOAD: Ki=4pM
  PDBbind-CN: -logKd/Ki=11.40,Ki=4pM

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:1hvj, PDBe:1hvj, PDBj:1hvj
• PDBsum: 1hvj
• UniProt: P04587|POL_HV1B5 Gag-Pol polyprotein (Gene Name=gag-pol)