Structure of PDB 3qih Chain B Binding Site BS03

Receptor Information
>3qih Chain B (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 IDFG7
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
InChIKeyZMCBYSBVJIMENC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)c1cccc(c1)N
CACTVS 3.370CCOC(=O)c1cccc(N)c1
ACDLabs 12.01O=C(OCC)c1cc(N)ccc1
FormulaC9 H11 N O2
Nameethyl 3-aminobenzoate
ChEMBLCHEMBL1702228
DrugBankDB11552
ZINCZINC000000402652
PDB chain3qih Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qih Novel inhibitors for HIV-1 protease
Resolution1.39 Å
Binding residue
(original residue number in PDB)		P81 I84
Binding residue
(residue number reindexed from 1)		P81 I84
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:3qih, PDBe:3qih, PDBj:3qih
PDBsum3qih
PubMed
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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