Structure of PDB 6dil Chain B Binding Site BS01

Receptor Information
>6dil Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVVVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDTPV
InChIInChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
InChIKeySUJUHGSWHZTSEU-FYBSXPHGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC[C@@]1(CCc2ccccc2)CC(=C([C@H](CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O
OpenEye OEToolkits 1.5.0CCCC1(CC(=C(C(=O)O1)C(CC)c2cccc(c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)CCc4ccccc4
OpenEye OEToolkits 1.5.0CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)c2cccc(c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)CCc4ccccc4
CACTVS 3.341CCC[C]1(CCc2ccccc2)CC(=C([CH](CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=O)O1)O
ACDLabs 10.04FC(F)(F)c1ccc(nc1)S(=O)(=O)Nc2cccc(c2)C(C=3C(=O)OC(CCC)(CC=3O)CCc4ccccc4)CC
FormulaC31 H33 F3 N2 O5 S
NameN-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE;
TIPRANAVIR
ChEMBLCHEMBL222559
DrugBankDB00932
ZINCZINC000100016058
PDB chain6dil Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dil Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
Resolution1.482 Å
Binding residue
(original residue number in PDB)		R8 D25 I50
Binding residue
(residue number reindexed from 1)		R8 D25 I50
Annotation score1
Binding affinityMOAD: Ki=7.6nM
PDBbind-CN: -logKd/Ki=8.12,Ki=7.6nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6dil, PDBe:6dil, PDBj:6dil
PDBsum6dil
PubMed30288468
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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