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Ligands
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9KD N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide
SO4 Sulfate ion
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Code : 5VQW   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE/HYDROLASE/INHIBITOR
Title : Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor
Release Data : 2017-08-23
Compound :
mol_id molecule chains synonym
1 Reverse transcriptase/ribonuclease H A Exoribonuclease H, p66 RT
ec: 2.7.7.49, 2.7.7.7, 3.1.26.13
mutation: C280S, K172A, K173A, Y181C
mol_id molecule chains
2 p51 RT B
mutation: C280S
Source :
mol_id organism_scientific organism_common expression_system
1 Human immunodeficiency virus type 1 group M subtype B (isolate BH10)  (taxid:11678) HIV-1 Escherichia coli  (taxid:469008)
strain: isolate BH10
gene: gag-pol
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: PCDF-2
mol_id organism_scientific organism_common expression_system
2 Human immunodeficiency virus type 1 group M subtype B (isolate BH10)  (taxid:11678) HIV-1 Escherichia coli  (taxid:469008)
strain: isolate BH10
gene: gag-pol
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: PCDF-2
Authors : Chan, A.H., Kudalkar, S.N., Anderson, K.S.
Keywords : Polymerase, reverse transcriptase, HIV, non-nucleoside inhibitor, TRANSFERASE-HYDROLASE-INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.5000 Å )
Citation :

Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography.

Chan, A.H.,Lee, W.G.,Spasov, K.A.  et al.
(2017)  Proc. Natl. Acad. Sci. U.S.A.  114 : 9725 - 9730

PubMed: 28827354
DOI: 10.1073/pnas.1711463114

Chain : B
UniProt : P03366 (POL_HV1B1)
Reaction: EC: Evidence:
Physiological Direction:
Specific for a P1 residue that is hydrophobic, and P1' variable, but often Pro. 3.4.23.16 PROSITE-ProRule:PRU00275
-
3'-end directed exonucleolytic cleavage of viral RNA-DNA hybrid. 3.1.13.2 ECO:0000250
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[Reverse transcriptase/ribonuclease H]
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 PubMed:2476069
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[Reverse transcriptase/ribonuclease H]
a 2'-deoxyribonucleoside 5'-triphosphate + DNA(n) = diphosphate + DNA(n+1)
2.7.7.49 PROSITE- ProRule:PRU00405, PubMed:2476069
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[Reverse transcriptase/ribonuclease H]
a 2'-deoxyribonucleoside 5'-triphosphate + DNA(n) = diphosphate + DNA(n+1)
2.7.7.7 PROSITE- ProRule:PRU00405, PubMed:2476069
-