Structure of PDB 1aaq Chain B Binding Site BS01

Receptor Information
>1aaq Chain B (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)		D25 G27 A28 D29 I47 G48 P81 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 I47 G48 P81 V82
Annotation score1
Binding affinityMOAD: Ki=3nM
PDBbind-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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