Structure of PDB 6dj7 Chain A Binding Site BS01

Receptor Information

>6dj7 Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVVVGPTPVNIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: G10
• InChI: InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
• InChIKey: UQYAKJSDOQPRAX-YCXOGWGTSA-N
• SMILES:
  CACTVS 3.385: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC(F)(F)[CH]23)[S](=O)(=O)c4ccc(N)cc4
  ACDLabs 12.01: FC3(F)C4C(OC(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)COC4OC3
  OpenEye OEToolkits 1.9.2: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)(F)F)O)S(=O)(=O)c4ccc(cc4)N
  CACTVS 3.385: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC(F)(F)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
  OpenEye OEToolkits 1.9.2: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2C(CO3)(F)F)O)S(=O)(=O)c4ccc(cc4)N
• Formula: C27 H35 F2 N3 O7 S
• Name: (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
• ChEMBL: CHEMBL3577575
• ZINC: ZINC000224699399
• PDB chain: 6dj7 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6dj7 Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
• Resolution: 1.31 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D30 G48 G49 P81 V82 I84
• Binding residue (residue number reindexed from 1): D25 G27 A28 D30 G48 G49 P81 V82 I84
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=8.72,Ki=1.9nM

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:6dj7, PDBe:6dj7, PDBj:6dj7
• PDBsum: 6dj7
• PubMed: 30288468
• UniProt: P04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)