2ZE2
 
 | | Crystal structure of L100I/K103N mutant HIV-1 reverse transcriptase (RT) in complex with TMC278 (rilpivirine), a non-nucleoside RT inhibitor | | Descriptor: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Das, K, Bauman, J.D, Clark Jr, A.D, Shatkin, A.J, Arnold, E. | | Deposit date: | 2007-12-05 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 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
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2ZD1
 | | Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with TMC278 (Rilpivirine), A Non-nucleoside RT Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Reverse transcriptase/ribonuclease H, ... | | 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: | 2023-11-01 | | 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
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7WIO
 | | NMR structure of N-terminal domain of Triconephila clavipes of major ampullate spidroin 1 | | Descriptor: | Major ampullate spidroin 1A | | Authors: | Oktaviani, N.A, Malay, A.D, Matsugami, A, Hayashi, F, Numata, K. | | Deposit date: | 2022-01-04 | | Release date: | 2023-03-15 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Unusual p K a Values Mediate the Self-Assembly of Spider Dragline Silk Proteins.
Biomacromolecules, 24, 2023
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7Z2C
 | | P. falciparum kinesin-8B motor domain in no nucleotide bound to tubulin dimer | | Descriptor: | Detyrosinated tubulin alpha-1B chain, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein, ... | | Authors: | Liu, T, Shilliday, F, Cook, A.D, Moores, C.A. | | Deposit date: | 2022-02-26 | | Release date: | 2022-10-19 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Mechanochemical tuning of a kinesin motor essential for malaria parasite transmission.
Nat Commun, 13, 2022
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7Z2A
 | | P. berghei kinesin-8B motor domain in no nucleotide state bound to tubulin dimer | | Descriptor: | Detyrosinated tubulin alpha-1B chain, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-8, ... | | Authors: | Liu, T, Shilliday, F, Cook, A.D, Moores, C.A. | | Deposit date: | 2022-02-26 | | Release date: | 2022-10-19 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Mechanochemical tuning of a kinesin motor essential for malaria parasite transmission.
Nat Commun, 13, 2022
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4G9K
 | | Structure of the Ndi1 protein from Saccharomyces cerevisiae | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Rotenone-insensitive NADH-ubiquinone oxidoreductase | | Authors: | Iwata, M, Lee, Y, Yamashita, T, Yagi, T, Iwata, S, Cameron, A.D, Maher, M.J. | | Deposit date: | 2012-07-24 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The structure of the yeast NADH dehydrogenase (Ndi1) reveals overlapping binding sites for water- and lipid-soluble substrates.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4ZRO
 | | 2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor | | Descriptor: | 3C-like proteinase, Bounded inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide, DIMETHYL SULFOXIDE | | Authors: | St John, S.E, Mesecar, A.D. | | Deposit date: | 2015-05-12 | | Release date: | 2015-10-14 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (2.0566 Å) | | Cite: | X-ray structure and inhibition of the feline infectious peritonitis virus 3C-like protease: Structural implications for drug design.
Bioorg.Med.Chem.Lett., 25, 2015
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1ERJ
 | | CRYSTAL STRUCTURE OF THE C-TERMINAL WD40 DOMAIN OF TUP1 | | Descriptor: | TRANSCRIPTIONAL REPRESSOR TUP1 | | Authors: | Sprague, E.R, Redd, M.J, Johnson, A.D, Wolberger, C. | | Deposit date: | 2000-04-06 | | Release date: | 2000-07-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of the C-terminal domain of Tup1, a corepressor of transcription in yeast.
EMBO J., 19, 2000
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4GAP
 | | Structure of the Ndi1 protein from Saccharomyces cerevisiae in complex with NAD+ | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Rotenone-insensitive NADH-ubiquinone oxidoreductase | | Authors: | Iwata, M, Lee, Y, Yamashita, T, Yagi, T, Iwata, S, Cameron, A.D, Maher, M.J. | | Deposit date: | 2012-07-25 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The structure of the yeast NADH dehydrogenase (Ndi1) reveals overlapping binding sites for water- and lipid-soluble substrates.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5A8G
 | | Crystal structure of the wild-type Staphylococcus aureus N- acetylneurminic acid lyase in complex with fluoropyruvate | | Descriptor: | N-ACETYLNEURAMINATE LYASE | | Authors: | Stockwell, J, Daniels, A.D, Windle, C.L, Harman, T, Woodhall, T, Trinh, C.H, Lebel, T, Pearson, A.R, Mulholland, K, Berry, A, Nelson, A. | | Deposit date: | 2015-07-15 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Evaluation of Fluoropyruvate as Nucleophile in Reactions Catalysed by N-Acetyl Neuraminic Acid Lyase Variants: Scope, Limitations and Stereoselectivity.
Org.Biomol.Chem., 14, 2016
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1EI6
 | | CRYSTAL STRUCTURE OF PHOSPHONOACETATE HYDROLASE COMPLEXED WITH PHOSPHONOFORMATE | | Descriptor: | L(+)-TARTARIC ACID, PHOSPHONOACETATE HYDROLASE, PHOSPHONOFORMIC ACID, ... | | Authors: | Holden, H.M, Benning, M.M, Dunaway-Mariano, D, Kim, A.D. | | Deposit date: | 2000-02-24 | | Release date: | 2003-11-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of Phosphonoacetate Hydrolase complexed with phosphonoformate
To be Published
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4GCA
 | | Complex of Aldose Reductase with inhibitor IDD 1219 | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2,6-dimethyl-5-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyridin-3-yl}acetic acid | | Authors: | Podjarny, A.D, Van Zandt, M, Geraci, L.S. | | Deposit date: | 2012-07-30 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Complex of Aldose Reductase with inhibitor IDD 1219
TO BE PUBLISHED
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4GGK
 | | Crystal structure of Zucchini from mouse (mZuc / PLD6 / MitoPLD) bound to tungstate | | Descriptor: | Mitochondrial cardiolipin hydrolase, TUNGSTATE(VI)ION, ZINC ION | | Authors: | Ipsaro, J.J, Haase, A.D, Hannon, G.J, Joshua-Tor, L. | | Deposit date: | 2012-08-06 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structural biochemistry of Zucchini implicates it as a nuclease in piRNA biogenesis.
Nature, 491, 2012
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5AKB
 | | MutS in complex with the N-terminal domain of MutL - crystal form 1 | | Descriptor: | DNA MISMATCH REPAIR PROTEIN MUTL, DNA MISMATCH REPAIR PROTEIN MUTS, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Groothuizen, F.S, Winkler, I, Cristovao, M, Fish, A, Winterwerp, H.H.K, Reumer, A, Marx, A.D, Hermans, N, Nicholls, R.A, Murshudov, G.N, Lebbink, J.H.G, Friedhoff, P, Sixma, T.K. | | Deposit date: | 2015-03-03 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (4.71 Å) | | Cite: | MutS/MutL crystal structure reveals that the MutS sliding clamp loads MutL onto DNA.
Elife, 4, 2015
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1ETG
 | | REV RESPONSE ELEMENT (RRE) RNA COMPLEXED WITH REV PEPTIDE, NMR, 19 STRUCTURES | | Descriptor: | REV PEPTIDE, REV RESPONSIVE ELEMENT RNA | | Authors: | Battiste, J.L, Mao, H, Rao, N.S, Tan, R, Muhandiram, D.R, Kay, L.E, Frankel, A.D, Willamson, J.R. | | Deposit date: | 1996-08-28 | | Release date: | 1997-03-12 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Alpha helix-RNA major groove recognition in an HIV-1 rev peptide-RRE RNA complex.
Science, 273, 1996
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1ETF
 | | REV RESPONSE ELEMENT (RRE) RNA COMPLEXED WITH REV PEPTIDE, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | REV PEPTIDE, REV RESPONSE ELEMENT RNA | | Authors: | Battiste, J.L, Mao, H, Rao, N.S, Tan, R, Muhandiram, D.R, Kay, L.E, Frankel, A.D, Willamson, J.R. | | Deposit date: | 1996-08-28 | | Release date: | 1997-03-12 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Alpha helix-RNA major groove recognition in an HIV-1 rev peptide-RRE RNA complex.
Science, 273, 1996
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5ER4
 | | Crystal Structure of Calcium-loaded S100B bound to SC0025 | | Descriptor: | 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.813 Å) | | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
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5ER5
 | | Crystal Structure of Calcium-loaded S100B bound to SC1990 | | Descriptor: | CALCIUM ION, ETHIDIUM, Protein S100-B | | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
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5VX3
 | | Bcl-xL in complex with Bim-h3Pc-RT | | Descriptor: | 1,2-ETHANEDIOL, Bcl-2-like protein 1, Bcl-2-like protein 11 | | Authors: | Cowan, A.D, Brouwer, J.M, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-05-23 | | Release date: | 2017-11-15 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.945 Å) | | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
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5WEJ
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with a dipeptidyl oxazolidinone-based inhibitor | | Descriptor: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide, Genome polyprotein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Rathnayake, A.D, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-10 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.
Eur J Med Chem, 143, 2017
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5WFI
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3VGA
 | | Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist antibody at 3.1 A resolution | | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a, antibody fab fragment heavy chain, ... | | Authors: | Hino, T, Arakawa, T, Iwanari, H, Yurugi-Kobayashi, T, Ikeda-Suno, C, Nakada-Nakura, Y, Kusano-Arai, O, Weyand, S, Shimamura, T, Nomura, N, Cameron, A.D, Kobayashi, T, Hamakubo, T, Iwata, S, Murata, T. | | Deposit date: | 2011-08-04 | | Release date: | 2012-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | G-protein-coupled receptor inactivation by an allosteric inverse-agonist antibody
Nature, 482, 2012
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5WKL
 | | 1.85 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 17 | | Descriptor: | (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-25 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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2AIT
 | | DETERMINATION OF THE COMPLETE THREE-DIMENSIONAL STRUCTURE OF THE ALPHA-AMYLASE INHIBITOR TENDAMISTAT IN AQUEOUS SOLUTION BY NUCLEAR MAGNETIC RESONANCE AND DISTANCE GEOMETRY | | Descriptor: | TENDAMISTAT | | Authors: | Kline, A.D, Braun, W, Guntert, P, Billeter, M, Wuthrich, K. | | Deposit date: | 1989-05-24 | | Release date: | 1990-04-15 | | Last modified: | 2017-11-29 | | Method: | SOLUTION NMR | | Cite: | Determination of the complete three-dimensional structure of the alpha-amylase inhibitor tendamistat in aqueous solution by nuclear magnetic resonance and distance geometry.
J.Mol.Biol., 204, 1988
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4P74
 | | PheRS in complex with compound 3a | | Descriptor: | N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-03-25 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
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