Structure of PDB 2fgu Chain B Binding Site BS02

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 IDHPH
InChIInChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-/m0/s1
InChIKeyIFTWVTAUEXLCHB-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[C@@H](Cc1ccccc1)C(O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(O)O)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H](C(O)O)N
CACTVS 3.370N[CH](Cc1ccccc1)C(O)O
ACDLabs 12.01OC(O)C(N)Cc1ccccc1
FormulaC9 H13 N O2
Name(2S)-2-amino-3-phenylpropane-1,1-diol;
(2S)-2-amino-3-phenylpropane-1,1-diol
ChEMBL
DrugBankDB07910
ZINCZINC000002046783
PDB chain2fgu Chain A Residue 506 [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)		D25 I84
Binding residue
(residue number reindexed from 1)		D25 I84
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

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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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