Structure of PDB 2o4p Chain A Binding Site BS01

Receptor Information
>2o4p Chain A (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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
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 chain2o4p Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o4p Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R8 D25 A28 D29 D30 G48 G49 I50 V82
Binding residue
(residue number reindexed from 1)		R8 D25 A28 D29 D30 G48 G49 I50 V82
Annotation score1
Binding affinityMOAD: Kd=19pM
PDBbind-CN: -logKd/Ki=10.72,Kd=19pM
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 ?
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:2o4p, PDBe:2o4p, PDBj:2o4p
PDBsum2o4p
PubMed17360759
UniProtQ5RZ08

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