Structure of PDB 4he9 Chain B Binding Site BS01

Receptor Information
>4he9 Chain B (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFMKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDG52
InChIInChI=1S/C30H40N2O9S/c1-19(2)16-32(42(35,36)22-11-9-21(37-3)10-12-22)17-25(33)24(15-20-7-5-4-6-8-20)31-30(34)40-26-18-39-29-27(26)23-13-14-38-28(23)41-29/h4-12,19,23-29,33H,13-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26+,27+,28+,29+/m1/s1
InChIKeyQWMNYFXRFHGYGS-DDGGWZRMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H]4CCO[C@H]4O3)O)S(=O)(=O)c5ccc(cc5)OC
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3C4C2C(OCC2)OC4OC3)Cc5ccccc5
OpenEye OEToolkits 1.7.0CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C4CCOC4O3)O)S(=O)(=O)c5ccc(cc5)OC
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4O[CH]5OCC[CH]5[CH]34
CACTVS 3.370COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4O[C@@H]5OCC[C@@H]5[C@@H]34
FormulaC30 H40 N2 O9 S
Name(3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
ChEMBLCHEMBL1232930
DrugBank
ZINCZINC000058631450
PDB chain4he9 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4he9 Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
Resolution1.06 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 G48 G49 I50
Binding residue
(residue number reindexed from 1)		D25 G27 D29 G48 G49 I50
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.46,Ki=3.5nM
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:4he9, PDBe:4he9, PDBj:4he9
PDBsum4he9
PubMed23298236
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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