Structure of PDB 2aqu Chain A Binding Site BS01

Receptor Information
>2aqu 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
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDDR7
InChIInChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
InChIKeyAXRYRYVKAWYZBR-GASGPIRDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC
CACTVS 3.341COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
CACTVS 3.341COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[CH](NC(=O)OC)C(C)(C)C)C(C)(C)C
ACDLabs 10.04O=C(OC)NC(C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
FormulaC38 H52 N6 O7
Name(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER;
ATAZANAVIR;
METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATET RADEC-1-YL]CARBAMATE
ChEMBLCHEMBL1163
DrugBankDB01072
ZINCZINC000003941496
PDB chain2aqu Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2aqu Analysis of HIV-1 CRF_01 A/E protease inhibitor resistance: structural determinants for maintaining sensitivity and developing resistance to atazanavir.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 G48 G49 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 D29 G48 G49 P81 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.32,Ki=0.48nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2aqu, PDBe:2aqu, PDBj:2aqu
PDBsum2aqu
PubMed16634628
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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