Author results

4G1Q
  • Download 4g1q
  • View 4g1q
Molmil generated image of 4g1q
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH RILPIVIRINE (TMC278, EDURANT), A NON-NUCLEOSIDE RT-INHIBITING DRUG
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
Authors:Bauman, J.D., Patel, D., Das, K., Arnold, E.
Deposit date:2012-07-11
Release date:2013-02-06
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Snapshot of the equilibrium dynamics of a drug bound to HIV-1 reverse transcriptase.
Nat Chem, 5, 2013
3SSF
  • Download 3ssf
  • View 3ssf
Molmil generated image of 3ssf
CRYSTAL STRUCTURE OF RNA:DNA DODECAMER CORRESPONDING TO HIV-1 POLYPURINE TRACT, AT 1.6 A RESOLUTION.
Descriptor:5'-R(*UP*AP*AP*AP*AP*GP*AP*AP*AP*AP*GP*G)-3', 5'-D(*CP*CP*TP*TP*TP*TP*CP*TP*TP*TP*TP*A)-3', MAGNESIUM ION
Authors:Drozdzal, P., Michalska, K., Kierzek, R., Lomozik, L., Jaskolski, M.
Deposit date:2011-07-08
Release date:2012-02-08
Last modified:2012-03-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of an RNA/DNA dodecamer corresponding to the HIV-1 polypurine tract at 1.6 Angstrom resolution
Acta Crystallogr.,Sect.D, 68, 2012
4QAG
  • Download 4qag
  • View 4qag
Molmil generated image of 4qag
STRUCTURE OF A DIHYDROXYCOUMARIN ACTIVE-SITE INHIBITOR IN COMPLEX WITH THE RNASE H DOMAIN OF HIV-1 REVERSE TRANSCRIPTASE
Descriptor:Reverse transcriptase/ribonuclease H, MANGANESE (II) ION, (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid
Authors:Himmel, D.M., Ho, W.C., Arnold, E.
Deposit date:2014-05-04
Release date:2014-06-04
Last modified:2014-07-09
Method:X-RAY DIFFRACTION (1.712 Å)
Cite:Structure of a Dihydroxycoumarin Active-Site Inhibitor in Complex with the RNase H Domain of HIV-1 Reverse Transcriptase and Structure-Activity Analysis of Inhibitor Analogs.
J.Mol.Biol., 426, 2014
2ZD1
  • Download 2zd1
  • View 2zd1
Molmil generated image of 2zd1
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH TMC278 (RILPIVIRINE), A NON-NUCLEOSIDE RT INHIBITOR
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, SULFATE ION, ...
Authors:Das, K., Bauman, J.D., Clark Jr., A.D., Shatkin, A.J., Arnold, E.
Deposit date:2007-11-16
Release date:2008-02-12
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
4QBS
  • Download 4qbs
  • View 4qbs
Molmil generated image of 4qbs
CRYSTAL STRUCTURE OF DNMT3A ADD DOMAIN E545R MUTANT BOUND TO H3T3PH PEPTIDE
Descriptor:DNA (cytosine-5)-methyltransferase 3A, Histone H3, ZINC ION, ...
Authors:Wang, H., Li, H.
Deposit date:2014-05-08
Release date:2015-05-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Engineering of a histone-recognition domain in a de novo DNA methyltransferase alters the epigenetic landscape of ESCs
To be Published
3DLK
  • Download 3dlk
  • View 3dlk
Molmil generated image of 3dlk
CRYSTAL STRUCTURE OF AN ENGINEERED FORM OF THE HIV-1 REVERSE TRANSCRIPTASE, RT69A
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, SULFATE ION
Authors:Ho, W.C., Bauman, J.D., Himmel, D.M., Das, K., Arnold, E.
Deposit date:2008-06-27
Release date:2008-10-07
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal engineering of HIV-1 reverse transcriptase for structure-based drug design.
Nucleic Acids Res., 36, 2008
4QBR
  • Download 4qbr
  • View 4qbr
Molmil generated image of 4qbr
CRYSTAL STRUCTURE OF DNMT3A ADD DOMAIN G550D MUTANT BOUND TO H3 PEPTIDE
Descriptor:DNA (cytosine-5)-methyltransferase 3A, Histone H3, ZINC ION
Authors:Wang, H., Li, H.
Deposit date:2014-05-08
Release date:2015-05-13
Method:X-RAY DIFFRACTION (1.902 Å)
Cite:Engineering of a histone-recognition domain in a de novo DNA methyltransferase alters the epigenetic landscape of ESCs
To be Published
3K2P
  • Download 3k2p
  • View 3k2p
Molmil generated image of 3k2p
HIV-1 REVERSE TRANSCRIPTASE ISOLATED RNASEH DOMAIN WITH THE INHIBITOR BETA-THUJAPLICINOL BOUND AT THE ACTIVE SITE
Descriptor:Reverse Transcriptase, MANGANESE (II) ION, 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
Authors:Pauly, T.A., Himmel, D.M., Maegley, K., Arnold, E.
Deposit date:2009-09-30
Release date:2010-02-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Structure of HIV-1 reverse transcriptase with the inhibitor beta-Thujaplicinol bound at the RNase H active site.
Structure, 17, 2009
3BGR
  • Download 3bgr
  • View 3bgr
Molmil generated image of 3bgr
CRYSTAL STRUCTURE OF K103N/Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH TMC278 (RILPIVIRINE), A NON-NUCLEOSIDE RT INHIBITOR
Descriptor:Reverse transcriptase/ribonuclease H, p51 RT, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
Authors:Das, K., Bauman, J.D., Clark Jr., A.D., Shatkin, A.J., Arnold, E.
Deposit date:2007-11-27
Release date:2008-02-12
Last modified:2015-06-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: Strategic flexibility explains potency against resistance mutations.
Proc.Natl.Acad.Sci.Usa, 105, 2008
6ELI
  • Download 6eli
  • View 6eli
Molmil generated image of 6eli
STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH RILPIVIRINE AND AN RNASE H INHIBITOR XZ462
Descriptor:reverse transcriptase, Gag-Pol polyprotein, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
Authors:Das, K., Arnold, E.
Deposit date:2017-09-29
Release date:2018-04-11
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Developing and Evaluating Inhibitors against the RNase H Active Site of HIV-1 Reverse Transcriptase.
J. Virol., 92, 2018
4I2P
  • Download 4i2p
  • View 4i2p
Molmil generated image of 4i2p
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH RILPIVIRINE (TMC278) BASED ANALOGUE
Descriptor:Gag-Pol polyprotein, (2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
Authors:Patel, D., Bauman, J.D., Das, K., Arnold, E.
Deposit date:2012-11-22
Release date:2013-01-16
Last modified:2017-04-19
Method:X-RAY DIFFRACTION (2.2964 Å)
Cite:A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants.
Retrovirology, 9, 2012
4BE2
  • Download 4be2
  • View 4be2
Molmil generated image of 4be2
PFV INTASOME WITH INHIBITOR XZ-259
Descriptor:PFV INTEGRASE, 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND) *AP*CP*A)-3', ...
Authors:Hare, S., Cherepanov, P.
Deposit date:2012-10-08
Release date:2012-10-31
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013
4QBQ
  • Download 4qbq
  • View 4qbq
Molmil generated image of 4qbq
CRYSTAL STRUCTURE OF DNMT3A ADD DOMAIN BOUND TO H3 PEPTIDE
Descriptor:DNA (cytosine-5)-methyltransferase 3A, Histone H3, ZINC ION
Authors:Li, H., Patel, D.J.
Deposit date:2014-05-08
Release date:2015-05-13
Method:X-RAY DIFFRACTION (2.406 Å)
Cite:Engineering of a histone-recognition domain in a de novo DNA methyltransferase alters the epigenetic landscape of ESCs
To be Published
2BE2
  • Download 2be2
  • View 2be2
Molmil generated image of 2be2
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH R221239
Descriptor:REVERSE TRANSCRIPTASE P66 SUBUNIT, REVERSE TRANSCRIPTASE P51 SUBUNIT, SUCROSE, ...
Authors:Himmel, D.M., Das, K., Clark Jr., A.D., Hughes, S.H., Benjahad, A., Oumouch, S., Guillemont, J., Coupa, S., Poncelet, A., Csoka, I., Meyer, C., Andries, K., Nguyen, C.H., Grierson, D.S., Arnold, E.
Deposit date:2005-10-21
Release date:2005-12-06
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Crystal Structures for HIV-1 Reverse Transcriptase in Complexes with Three Pyridinone Derivatives: A New Class of Non-Nucleoside Inhibitors Effective against a Broad Range of Drug-Resistant Strains.
J.Med.Chem., 48, 2005
3S3M
  • Download 3s3m
  • View 3s3m
Molmil generated image of 3s3m
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS (PFV) INTASOME IN COMPLEX WITH MAGNESIUM AND DOLUTEGRAVIR (S/GSK1349572)
Descriptor:PFV integrase, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3', ...
Authors:Hare, S., Cherepanov, P.
Deposit date:2011-05-18
Release date:2011-07-13
Last modified:2011-10-05
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572).
Mol.Pharmacol., 80, 2011
3S3N
  • Download 3s3n
  • View 3s3n
Molmil generated image of 3s3n
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS (PFV) S217H MUTANT INTASOME IN COMPLEX WITH MAGNESIUM AND DOLUTEGRAVIR (S/GSK1349572)
Descriptor:PFV integrase, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3', ...
Authors:Hare, S., Cherepanov, P.
Deposit date:2011-05-18
Release date:2011-07-13
Last modified:2011-10-05
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572).
Mol.Pharmacol., 80, 2011
2IAJ
  • Download 2iaj
  • View 2iaj
Molmil generated image of 2iaj
CRYSTAL STRUCTURE OF K103N/Y181C MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH ATP
Descriptor:Reverse transcriptase/ribonuclease H (p66 RT), Reverse transcriptase/ribonuclease H; p51 RT, MANGANESE (II) ION, ...
Authors:Das, K., Arnold, E.
Deposit date:2006-09-08
Release date:2006-12-19
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structures of Clinically Relevant Lys103Asn/Tyr181Cys Double Mutant HIV-1 Reverse Transcriptase in Complexes with ATP and Non-nucleoside Inhibitor HBY 097.
J.Mol.Biol., 365, 2007
5TXL
  • Download 5txl
  • View 5txl
Molmil generated image of 5txl
STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP
Descriptor:HIV-1 REVERSE TRANSCRIPTASE P66 SUBUNIT, HIV-1 REVERSE TRANSCRIPTASE P51 SUBUNIT, DNA (5'-D(*AP*TP*GP*GP*AP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP* CP*TP*GP*TP*G)-3'), ...
Authors:Das, K., Martinez, S.M., Arnold, E.
Deposit date:2016-11-17
Release date:2017-04-05
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
4PQU
  • Download 4pqu
  • View 4pqu
Molmil generated image of 4pqu
CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH RNA/DNA AND DATP
Descriptor:HIV-1 Reverse Transcriptase, p66 subunit, p51 subunit, ...
Authors:Das, K., Bandwar, R.P., Arnold, E.
Deposit date:2014-03-04
Release date:2014-06-18
Last modified:2014-07-16
Method:X-RAY DIFFRACTION (2.508 Å)
Cite:Structures of HIV-1 RT-RNA/DNA ternary complexes with dATP and nevirapine reveal conformational flexibility of RNA/DNA: insights into requirements for RNase H cleavage.
Nucleic Acids Res., 42, 2014
4BDY
  • Download 4bdy
  • View 4bdy
Molmil generated image of 4bdy
PFV INTASOME WITH INHIBITOR XZ-89
Descriptor:INTEGRASE, 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), ...
Authors:Hare, S., Cherepanov, P.
Deposit date:2012-10-08
Release date:2012-10-31
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013
5TXO
  • Download 5txo
  • View 5txo
Molmil generated image of 5txo
STRUCTURE OF Q151M COMPLEX (A62V, V75I, F77L, F116Y, Q151M) MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP
Descriptor:HIV-1 REVERSE TRANSCRIPTASE P66 SUBUNIT, HIV-1 REVERSE TRANSCRIPTASE P51 SUBUNIT, DNA (5'-D(*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
Authors:Das, K., Martinez, S.M., Arnold, E.
Deposit date:2016-11-17
Release date:2017-04-05
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.546 Å)
Cite:Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
3S3O
  • Download 3s3o
  • View 3s3o
Molmil generated image of 3s3o
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS (PFV) N224H MUTANT INTASOME IN COMPLEX WITH MAGNESIUM AND DOLUTEGRAVIR (S/GSK1349572)
Descriptor:PFV integrase, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3', ...
Authors:Hare, S., Cherepanov, P.
Deposit date:2011-05-18
Release date:2011-07-13
Last modified:2011-10-05
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572).
Mol.Pharmacol., 80, 2011
5MMA
  • Download 5mma
  • View 5mma
Molmil generated image of 5mma
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS (PFV) INTASOME IN COMPLEX WITH MAGNESIUM AND THE INSTI XZ379 (COMPOUND 5'G)
Descriptor:integrase, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ...
Authors:Maskell, D.P., Pye, V.E., Cherepanov, P.
Deposit date:2016-12-09
Release date:2017-08-02
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
5TXN
  • Download 5txn
  • View 5txn
Molmil generated image of 5txn
STRUCTURE OF Q151M MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) TERNARY COMPLEX WITH A DOUBLE STRANDED DNA AND AN INCOMING DATP
Descriptor:HIV-1 REVERSE TRANSCRIPTASE P66 SUBUNIT, HIV-1 REVERSE TRANSCRIPTASE P51 SUBUNIT, DNA (5'-D(*TP*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), ...
Authors:Das, K., Martinez, S.M., Arnold, E.
Deposit date:2016-11-17
Release date:2017-04-05
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Structural Insights into HIV Reverse Transcriptase Mutations Q151M and Q151M Complex That Confer Multinucleoside Drug Resistance.
Antimicrob. Agents Chemother., 61, 2017
5FRM
  • Download 5frm
  • View 5frm
Molmil generated image of 5frm
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS (PFV) INTASOME IN COMPLEX WITH MAGNESIUM AND THE INSTI XZ384 (COMPOUND 4A)
Descriptor:PFV INTEGRASE, 5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP *TP*CP*GP*CP*A)-3', 5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP *AP*CP*A)-3', ...
Authors:Maskell, D.P., Pye, V.E., Cherepanov, P.
Deposit date:2015-12-18
Release date:2016-02-17
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant Integrases.
Acs Chem.Biol., 11, 2016