Structure of PDB 2uxz Chain A Binding Site BS01

Receptor Information
>2uxz 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 IDHI1
InChIInChI=1S/C36H45BrN4O6/c1-35(2,3)31(39-34(45)47-4)32(43)40-41(23-25-15-17-27(37)18-16-25)20-10-19-36(46,22-24-11-6-5-7-12-24)33(44)38-30-28-14-9-8-13-26(28)21-29(30)42/h5-9,11-18,29-31,42,46H,10,19-23H2,1-4H3,(H,38,44)(H,39,45)(H,40,43)/t29-,30+,31-,36-/m1/s1
InChIKeyBUXZHPPMFKNUOP-LCNNHFSHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)CCCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NN(CCCC(Cc1ccccc1)(C(=O)NC2c3ccccc3CC2O)O)Cc4ccc(cc4)Br)NC(=O)OC
CACTVS 3.341COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C
CACTVS 3.341COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)N[N@](CCC[C@@](Cc1ccccc1)(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc(cc4)Br)NC(=O)OC
FormulaC36 H45 Br N4 O6
NameMETHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
ChEMBLCHEMBL259895
DrugBank
ZINCZINC000024942918
PDB chain2uxz Chain A Residue 1100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2uxz Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R8 L23 D25 G27 A28 D29 G48 G49 I50 V82
Binding residue
(residue number reindexed from 1)		R8 L23 D25 G27 A28 D29 G48 G49 I50 V82
Annotation score1
Binding affinityMOAD: Ki=3.3nM
PDBbind-CN: -logKd/Ki=8.48,Ki=3.3nM
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:2uxz, PDBe:2uxz, PDBj:2uxz
PDBsum2uxz
PubMed18215014
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]