Structure of PDB 4dqg Chain A Binding Site BS01

Receptor Information
>4dqg 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]
PQITLWKRPLVTIRICGQLKEALLDTGADDTVIEEMNCPGKWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDHGU
InChIInChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)
InChIKeyWFBHRSAKANVBKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)NO
OpenEye OEToolkits 1.5.0C(=N)(N)NO
ACDLabs 10.04[N@H]=C(N)NO
FormulaC H5 N3 O
NameN-HYDROXYGUANIDINE
ChEMBLCHEMBL309499
DrugBankDB03770
ZINCZINC000014880922
PDB chain4dqg 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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PDB4dqg Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		C16 G17
Binding residue
(residue number reindexed from 1)		C16 G17
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:4dqg, PDBe:4dqg, PDBj:4dqg
PDBsum4dqg
PubMed22295904
UniProtP12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)

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