Structure of PDB 6pjd Chain A Binding Site BS01

Receptor Information
>6pjd 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 IDOQY
InChIInChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)35-25(18-22-13-9-6-10-14-22)26(37)19-23(17-21-11-7-5-8-12-21)34-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1
InChIKeyGYVMEIFMNCTCMZ-LGDXJAAOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)NC(=O)OC
CACTVS 3.385COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)OC
CACTVS 3.385COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)C(C)(C)C
ACDLabs 12.01c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(C)(C)C)NC(OC)=O
FormulaC33 H45 N3 O8
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
ChEMBLCHEMBL4636562
DrugBank
ZINC
PDB chain6pjd 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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PDB6pjd Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
Resolution1.892 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 I47 G48 G49 I50 P81
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 I47 G48 G49 I50 P81
Annotation score1
Binding affinityMOAD: Ki=0.018nM
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:6pjd, PDBe:6pjd, PDBj:6pjd
PDBsum6pjd
PubMed32672965
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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