Structure of PDB 5ah8 Chain B Binding Site BS01

Receptor Information
>5ah8 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 IDC7W
InChIInChI=1S/C32H41F3N4O9S/c1-19(2)15-39(49(42,43)21-9-10-22-25(14-21)47-30(36-3)37-22)16-24(40)23(13-20-7-5-4-6-8-20)38-31(41)48-27-18-46-29-28(27)26(17-45-29)44-12-11-32(33,34)35/h4-10,14,19,23-24,26-29,40H,11-13,15-18H2,1-3H3,(H,36,37)(H,38,41)/t23-,24+,26-,27-,28-,29+/m0/s1
InChIKeyGBXWBYHBRMGXSH-DYJLPOQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCCC(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC
ACDLabs 12.01O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCCC(F)(F)F)COC4OC3)Cc5ccccc5
CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCCC(F)(F)F)[C@@H]45
CACTVS 3.385CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC[CH](OCCC(F)(F)F)[CH]45
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)OCCC(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC
FormulaC32 H41 F3 N4 O9 S
Name(3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
ChEMBLCHEMBL3426614
DrugBank
ZINCZINC000230458854
PDB chain5ah8 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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PDB5ah8 Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
Resolution1.26 Å
Binding residue
(original residue number in PDB)		D125 G127 A128 D130 I147 P181 T182
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 I47 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:5ah8, PDBe:5ah8, PDBj:5ah8
PDBsum5ah8
PubMed25897791
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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