Structure of PDB 6pje Chain A Binding Site BS01

Receptor Information
>6pje Chain A (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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDOPJ
InChIInChI=1S/C33H43N3O8/c1-41-32(40)36-33(15-8-9-16-33)30(38)35-26(19-23-12-6-3-7-13-23)27(37)20-24(18-22-10-4-2-5-11-22)34-31(39)44-28-21-43-29-25(28)14-17-42-29/h2-7,10-13,24-29,37H,8-9,14-21H2,1H3,(H,34,39)(H,35,38)(H,36,40)/t24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyYTBBVCQPJXFQBH-VEIVPZTASA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)NC1(CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
CACTVS 3.385COC(=O)NC1(CCCC1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45
ACDLabs 12.01c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C5(CCCC5)NC(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)NC1(CCCC1)C(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O
OpenEye OEToolkits 2.0.7COC(=O)NC1(CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
FormulaC33 H43 N3 O8
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate
ChEMBLCHEMBL4646600
DrugBank
ZINC
PDB chain6pje Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pje Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
Resolution1.922 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 I50 P81 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I50 P81 V82
Annotation score1
Binding affinityMOAD: Ki=46nM
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:6pje, PDBe:6pje, PDBj:6pje
PDBsum6pje
PubMed32672965
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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