Structure of PDB 2fgu Chain B Binding Site BS03

Receptor Information
>2fgu 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]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEICGHKAIGTVLVGPSPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDDIQ
InChIInChI=1S/C11H19NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKeyYKQLYDHGCIEUMU-AEJSXWLSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C2N(CC1CCCCC1C2)C
OpenEye OEToolkits 1.5.0C[N@@]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O
CACTVS 3.341CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=O
CACTVS 3.341CN1C[CH]2CCCC[CH]2C[CH]1C(O)=O
OpenEye OEToolkits 1.5.0CN1CC2CCCCC2CC1C(=O)O
FormulaC11 H19 N O2
Name2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000033821272
PDB chain2fgu Chain A Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fgu Role of invariant Thr80 in human immunodeficiency virus type 1 protease structure, function, and viral infectivity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G27 I50
Binding residue
(residue number reindexed from 1)		G27 I50
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.18,Kd=0.66nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2fgu, PDBe:2fgu, PDBj:2fgu
PDBsum2fgu
PubMed16809296
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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