Structure of PDB 3tof Chain A Binding Site BS01

Receptor Information
>3tof Chain A (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand ID076
InChIInChI=1S/C31H36N2O5/c1-21(2)28(33-27(34)20-37-24-16-10-5-11-17-24)31(36)32-25(18-22-12-6-3-7-13-22)29(35)30-26(38-30)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35H,18-20H2,1-2H3,(H,32,36)(H,33,34)/t25-,26+,28-,29+,30-/m0/s1
InChIKeyZYLARFCKPNSSDA-OUFDATPMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)[CH](NC(=O)COc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH]3O[CH]3Cc4ccccc4
ACDLabs 12.01O=C(NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3)C(C)C)COc4ccccc4
CACTVS 3.370CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H]3O[C@@H]3Cc4ccccc4
OpenEye OEToolkits 1.7.2CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]2[C@H](O2)Cc3ccccc3)O)NC(=O)COc4ccccc4
OpenEye OEToolkits 1.7.2CC(C)C(C(=O)NC(Cc1ccccc1)C(C2C(O2)Cc3ccccc3)O)NC(=O)COc4ccccc4
FormulaC31 H36 N2 O5
Name(S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
ChEMBL
DrugBank
ZINCZINC000098207771
PDB chain3tof Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tof Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I84
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3tof, PDBe:3tof, PDBj:3tof
PDBsum3tof
PubMed27809253
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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