Structure of PDB 8esy Chain B Binding Site BS01

Receptor Information
>8esy Chain B (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]
PQITLWKRPLVTIKIGGQLKEALLDTGADNTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
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)		D125 G127 A128 D129 N130 G148 G149 I150
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 N30 G48 G49 I50
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

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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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