Structure of PDB 5ahc Chain B Binding Site BS01

Receptor Information
>5ahc Chain B (length=99) Species: 11683 (Human immunodeficiency virus type 1 (Z2/CDC-Z34 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF
Ligand information
Ligand IDVXL
InChIInChI=1S/C31H43N3O10S/c1-20(2)15-34(45(38,39)23-12-10-22(40-4)11-13-23)16-25(35)24(14-21-8-6-5-7-9-21)33-31(37)44-27-18-43-30-29(27)26(17-42-30)41-19-28(36)32-3/h5-13,20,24-27,29-30,35H,14-19H2,1-4H3,(H,32,36)(H,33,37)/t24-,25+,26-,27-,29-,30+/m0/s1
InChIKeyRKOIHQGLQXEINT-RUVRZYSVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc(cc4)OC
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2C3C(OCC(=O)NC)COC3OC2)Cc4ccccc4
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385CNC(=O)CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
CACTVS 3.385CNC(=O)CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
FormulaC31 H43 N3 O10 S
Name(3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL3426618
DrugBank
ZINCZINC000230458957
PDB chain5ahc Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ahc Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D125 A128 D130 P181 T182
Binding residue
(residue number reindexed from 1)		D25 A28 D30 P81 T82
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D125 T126 G127
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:5ahc, PDBe:5ahc, PDBj:5ahc
PDBsum5ahc
PubMed25897791
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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