Structure of PDB 3bxs Chain B Binding Site BS01

Receptor Information
>3bxs Chain B (length=99) Species: 11685 (HIV-1 M:B_ARV2/SF2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDDRS
InChIInChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1
InChIKeyRRAAROKJUVKWAF-RDJZCZTQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)C1C(=O)NC(Cc2ccc(cc2)OCCCCC(=O)N1)C(=O)O
CACTVS 3.341CC(C)[CH]1NC(=O)CCCCOc2ccc(C[CH](NC1=O)C(O)=O)cc2
ACDLabs 10.04O=C(O)C2NC(=O)C(NC(=O)CCCCOc1ccc(cc1)C2)C(C)C
CACTVS 3.341CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@H](NC1=O)C(O)=O)cc2
FormulaC19 H26 N2 O5
Name(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid
ChEMBL
DrugBankDB07679
ZINCZINC000016052655
PDB chain3bxs Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bxs Crystal Structures of Highly Constrained Substrate and Hydrolysis Products Bound to HIV-1 Protease. Implications for the Catalytic Mechanism
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D125 P181 I184
Binding residue
(residue number reindexed from 1)		D25 P81 I84
Annotation score1
Binding affinityMOAD: Ki=8uM
PDBbind-CN: -logKd/Ki=5.10,Ki=8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D125 T126 G127
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:3bxs, PDBe:3bxs, PDBj:3bxs
PDBsum3bxs
PubMed18311928
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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