Structure of PDB 8esy Chain A Binding Site BS01

Receptor Information
>8esy Chain A (length=98) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGLKEALLDTGADNTVIEEMSLPGRWKPKMIGGIG
GFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDX7B
InChIInChI=1S/C28H36BN2O11S/c1-17(2)14-31(43(37,38)19-8-9-22-21(13-19)26(33)42-29(22,35)36)15-24(32)23(12-18-6-4-3-5-7-18)30-28(34)41-25-16-40-27-20(25)10-11-39-27/h3-9,13,17,20,23-25,27,32,35-36H,10-12,14-16H2,1-2H3,(H,30,34)/q-1/t20-,23-,24+,25-,27+/m0/s1
InChIKeyYAKWEBDNMFOPCT-AYENOPNPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1(c2ccc(cc2C(=O)O1)S(=O)(=O)N(C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C)(O)O
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O)O
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O)O
OpenEye OEToolkits 2.0.7[B-]1(c2ccc(cc2C(=O)O1)S(=O)(=O)N(CC(C)C)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O)(O)O
FormulaC28 H36 B N2 O11 S
Name[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
ChEMBLCHEMBL5266997
DrugBank
ZINC
PDB chain8esy Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8esy Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		D25 G27 N30 I47 G48 P81 V82
Binding residue
(residue number reindexed from 1)		D24 G26 N29 I46 G47 P80 V81
Annotation score1
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
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Biological Process
External links
PDB RCSB:8esy, PDBe:8esy, PDBj:8esy
PDBsum8esy
PubMed36793428
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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