Structure of PDB 1aaq Chain A Binding Site BS01

Receptor Information
>1aaq 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDPSI
InChIInChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1
InChIKeyIUDCAKKZLXFOQA-QJAPXLAMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=O)[CH](NC(=O)[CH](NC(=O)CC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)N)C(C)C)C(C)C
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N
CACTVS 3.370COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
ACDLabs 12.01O=C(OC)C(NC(=O)C(NC(=O)CCC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1)C(C)C)C(C)C
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)CCC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)O
FormulaC29 H47 N5 O7
Namemethyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate;
SKF 107457
ChEMBLCHEMBL49004
DrugBankDB04191
ZINCZINC000003935186
PDB chain1aaq Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aaq Hydroxyethylene isostere inhibitors of human immunodeficiency virus-1 protease: structure-activity analysis using enzyme kinetics, X-ray crystallography, and infected T-cell assays.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 A28 D29 G48
Binding residue
(residue number reindexed from 1)		R8 D25 G27 A28 D29 G48
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.40,Ki=4.0nM
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:1aaq, PDBe:1aaq, PDBj:1aaq
PDBsum1aaq
PubMed1637805
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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