Brand  (β version)

PDB ID: 6EB2

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Ligands
Code Name Style Show Link
J3P (2s)-[1-(1-benzyl-1h-pyrazol-4-yl)-3-(3,4-dihydro-2h-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid PoSSuM
Non-standard Residues
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CAF S-dimethylarsinoyl-cysteine
Glycosylation
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Structure summary

Code : 6EB2   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/TRANSFERASE INHIBITOR
Title : HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
Release Data : 2019-03-06
Compound :
mol_id molecule chains
1 Integrase A
fragment: catalytic core domain (UNP residues 50-212)
mutation: F185H
Source :
mol_id organism_scientific expression_system
1 Human immunodeficiency virus 1  (taxid:11676) Escherichia coli BL21(DE3)  (taxid:469008)
gene: pol
Authors : Lindenberger, J.J., Kobe, M., Kvaratskhelia, M.
Keywords : HIV, Integrase, inhibitor, allosteric, TRANSFERASE-TRANSFERASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.493 Å )
Citation :

An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.

Wilson, T.A.,Koneru, P.C.,Rebensburg, S.V.  et al.
(2019)  ACS Med Chem Lett  10 : 215 - 220

PubMed: 30783506
DOI: 10.1021/acsmedchemlett.8b00633

Reaction

Chain : A
UniProt : F2WR52 (F2WR52_HV1)
Reaction: EC: Evidence:
Physiological Direction:
3'-end directed exonucleolytic cleavage of viral RNA-DNA hybrid. 3.1.13.2 ARBA:ARBA00000379
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Endohydrolysis of RNA in RNA/DNA hybrids. Three different cleavage modes: 1. sequence-specific internal cleavage of RNA. Human immunodeficiency virus type 1 and Moloney murine leukemia virus enzymes prefer to cleave the RNA strand one nucleotide away from the RNA-DNA junction. 2. RNA 5'-end directed cleavage 13-19 nucleotides from the RNA end. 3. DNA 3'-end directed cleavage 15-20 nucleotides away from the primer terminus. 3.1.26.13 ARBA:ARBA00023415
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Cofactor: Evidence: Note:
Mg(2+) ECO:0000256 | ARBA:ARBA00001946
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