Structure of PDB 2o4l Chain A Binding Site BS01

Receptor Information
>2o4l 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGV
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 chain2o4l Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o4l Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 V50 P81
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 V50 P81
Annotation score1
Binding affinityMOAD: Kd=608pM
PDBbind-CN: -logKd/Ki=9.22,Kd=608pM
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:2o4l, PDBe:2o4l, PDBj:2o4l
PDBsum2o4l
PubMed17360759
UniProtQ1G1C3

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