Structure of PDB 5vj3 Chain A Binding Site BS01

Receptor Information
>5vj3 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMNLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDHV9
InChIInChI=1S/C18H20F3N5O3S/c1-12-2-4-14(5-3-12)30(28,29)25-17(27)23-13-7-10-26(11-8-13)16-22-9-6-15(24-16)18(19,20)21/h2-6,9,13H,7-8,10-11H2,1H3,(H2,23,25,27)
InChIKeyYEGSVKBKIFWARL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F
ACDLabs 12.01Cc1ccc(cc1)S(=O)(=O)NC(=O)NC3CCN(c2nccc(n2)C(F)(F)F)CC3
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F
FormulaC18 H20 F3 N5 O3 S
Name4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide
ChEMBL
DrugBank
ZINCZINC000001048407
PDB chain5vj3 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vj3 Fragment-based campaign for the identification of potential exosite binders of HIV-1 Protease
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I1047 I1054 P1079 T1080 P1081
Binding residue
(residue number reindexed from 1)		I47 I54 P79 T80 P81
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1025 T1026 G1027
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:5vj3, PDBe:5vj3, PDBj:5vj3
PDBsum5vj3
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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