Structure of PDB 3qn8 Chain A Binding Site BS01

Receptor Information
>3qn8 Chain A (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDNI7
InChIInChI=1S/C20H21N3O4/c24-15-5-1-3-13(7-15)11-22-17-9-21-10-18(17)23(20(27)19(22)26)12-14-4-2-6-16(25)8-14/h1-8,17-18,21,24-25H,9-12H2/t17-,18-/m0/s1
InChIKeyAPIFWVNKKSBMAV-ROUUACIJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)CN2[C@H]3CNC[C@@H]3N(C(=O)C2=O)Cc4cccc(c4)O
CACTVS 3.370Oc1cccc(CN2[CH]3CNC[CH]3N(Cc4cccc(O)c4)C(=O)C2=O)c1
ACDLabs 12.01O=C1C(=O)N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)O)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc(c4)O
CACTVS 3.370Oc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(O)c4)C(=O)C2=O)c1
FormulaC20 H21 N3 O4
Name(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
ChEMBL
DrugBank
ZINCZINC000095920721
PDB chain3qn8 Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qn8 Novel inhibitors for HIV-1 protease
Resolution1.382 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 V32
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 V32
Annotation score1
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:3qn8, PDBe:3qn8, PDBj:3qn8
PDBsum3qn8
PubMed
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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