5O1N
 
 | | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide bound | | Descriptor: | 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide, 1,2-ETHANEDIOL, Alpha-aminoadipic semialdehyde synthase, ... | | Authors: | Kopec, J, Rembeza, E, Pena, I.A, Strain-Damerell, C, Goubin, S, Sethi, R, Velupillai, S, Talon, R, Collins, P, Krojer, T, McLaughlin, M, Burgess-Brown, N, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, von Delft, F, Arruda, P, Yue, W.W. | | Deposit date: | 2017-05-18 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal structure of human aminoadipate semialdehyde synthase, saccharopine dehydrogenase domain with N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide bound
To Be Published
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4MFB
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group.
J.Am.Chem.Soc., 135, 2013
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1CCN
 | | DIRECT NOE REFINEMENT OF CRAMBIN FROM 2D NMR DATA USING A SLOW-COOLING ANNEALING PROTOCOL | | Descriptor: | CRAMBIN | | Authors: | Bonvin, A.M.J.J, Rullmann, J.A.C, Lamerichs, R.M.J.N, Boelens, R, Kaptein, R. | | Deposit date: | 1993-04-14 | | Release date: | 1993-10-31 | | Last modified: | 2017-11-29 | | Method: | SOLUTION NMR | | Cite: | Direct NOE refinement of biomolecular structures using 2D NMR data
J.Biomol.NMR, 1, 1991
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1CCM
 | | DIRECT NOE REFINEMENT OF CRAMBIN FROM 2D NMR DATA USING A SLOW-COOLING ANNEALING PROTOCOL | | Descriptor: | CRAMBIN | | Authors: | Bonvin, A.M.J.J, Rullmann, J.A.C, Lamerichs, R.M.J.N, Boelens, R, Kaptein, R. | | Deposit date: | 1993-04-14 | | Release date: | 1993-10-31 | | Last modified: | 2017-11-29 | | Method: | SOLUTION NMR | | Cite: | "Ensemble" iterative relaxation matrix approach: a new NMR refinement protocol applied to the solution structure of crambin.
Proteins, 15, 1993
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4O4G
 | | Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ527), a non-nucleoside inhibitor | | Descriptor: | 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Mislak, A.C, Frey, K.M. | | Deposit date: | 2013-12-18 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.712 Å) | | Cite: | A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase.
Biochim.Biophys.Acta, 1840, 2014
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1AZ6
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2O7A
 | | T4 lysozyme C-terminal fragment | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme | | Authors: | Echols, N, Kwon, E, Marqusee, S.M, Alber, T. | | Deposit date: | 2006-12-10 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (0.84 Å) | | Cite: | Exploring subdomain cooperativity in T4 lysozyme I: Structural and energetic studies of a circular permutant and protein fragment.
Protein Sci., 16, 2007
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1FTG
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4DDL
 | | PDE10a Crystal Structure Complexed with Novel Inhibitor | | Descriptor: | 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol, SULFATE ION, ZINC ION, ... | | Authors: | Chmait, S, Jordan, S, Zhang, J. | | Deposit date: | 2012-01-18 | | Release date: | 2012-03-21 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of potent, selective, and metabolically stable 4-(pyridin-3-yl)cinnolines as novel phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4E1Z
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4O44
 | | Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ529), a non-nucleoside inhibitor | | Descriptor: | 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Mislak, A.C, Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-12-18 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.889 Å) | | Cite: | A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase.
Biochim.Biophys.Acta, 1840, 2014
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4LSN
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), a non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Gray, W.T, Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-07-22 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase.
Chem.Biol.Drug Des., 83, 2014
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4E20
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2YAC
 | | Crystal structure of Polo-like kinase 1 in complex with NMS-P937 | | Descriptor: | 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]INDAZOLE-3-CARBOXAMIDE, L(+)-TARTARIC ACID, SERINE/THREONINE-PROTEIN KINASE PLK1, ... | | Authors: | Bertrand, J.A, Bossi, R.T. | | Deposit date: | 2011-02-18 | | Release date: | 2011-04-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Nms-P937, a 4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline Derivative as Potent and Selective Polo-Like Kinase 1 Inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
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3OER
 | | Crystal structure of trimeric frataxin from the yeast saccharomyces cerevisiae, complexed with cobalt | | Descriptor: | COBALT (II) ION, Frataxin homolog, mitochondrial | | Authors: | Soderberg, C.A.G, Rajan, S, Gakh, O, Ta, C, Isaya, G, Al-Karadaghi, S. | | Deposit date: | 2010-08-13 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Oligomerization Propensity and Flexibility of Yeast Frataxin Studied by X-ray Crystallography and Small-Angle X-ray Scattering.
J.Mol.Biol., 414, 2011
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3OEQ
 | | Crystal structure of trimeric frataxin from the yeast Saccharomyces cerevisiae, with full length n-terminus | | Descriptor: | Frataxin homolog, mitochondrial | | Authors: | Soderberg, C.A.G, Rajan, S, Gakh, O, Ta, C, Isaya, G, Al-Karadaghi, S. | | Deposit date: | 2010-08-13 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Oligomerization Propensity and Flexibility of Yeast Frataxin Studied by X-ray Crystallography and Small-Angle X-ray Scattering.
J.Mol.Biol., 414, 2011
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1AZH
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4LSL
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor | | Descriptor: | (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | | Authors: | Frey, K.M, Anderson, K.S. | | Deposit date: | 2013-07-22 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase.
Chem.Biol.Drug Des., 83, 2014
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1EOV
 | | FREE ASPARTYL-TRNA SYNTHETASE (ASPRS) (E.C. 6.1.1.12) FROM YEAST | | Descriptor: | ASPARTYL-TRNA SYNTHETASE | | Authors: | Sauter, C, Lorber, B, Cavarelli, J, Moras, D, Giege, R. | | Deposit date: | 2000-03-24 | | Release date: | 2000-09-24 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The free yeast aspartyl-tRNA synthetase differs from the tRNA(Asp)-complexed enzyme by structural changes in the catalytic site, hinge region, and anticodon-binding domain.
J.Mol.Biol., 299, 2000
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2FZ6
 | | Crystal structure of hydrophobin HFBI | | Descriptor: | Hydrophobin-1, ZINC ION | | Authors: | Hakanpaa, J.M, Rouvinen, J. | | Deposit date: | 2006-02-09 | | Release date: | 2006-08-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Two crystal structures of Trichoderma reesei hydrophobin HFBI--The structure of a protein amphiphile with and without detergent interaction.
Protein Sci., 15, 2006
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2FUM
 | | Catalytic domain of protein kinase PknB from Mycobacterium tuberculosis in complex with mitoxantrone | | Descriptor: | 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, Probable serine/threonine-protein kinase pknB | | Authors: | Wehenkel, A, Alzari, P.M. | | Deposit date: | 2006-01-27 | | Release date: | 2006-08-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | The structure of PknB in complex with mitoxantrone, an ATP-competitive inhibitor, suggests a mode of protein kinase regulation in mycobacteria
Febs Lett., 580, 2006
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3EKO
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3RCI
 | | Human cyclophilin D complexed with 5-methyl-1,2-oxazol-3-amine | | Descriptor: | 5-methyl-1,2-oxazol-3-amine, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | | Deposit date: | 2011-03-31 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Nat Commun, 7, 2016
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3RDD
 | | Human Cyclophilin A Complexed with an Inhibitor | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl N-[(4-aminobenzyl)carbamoyl]glycinate | | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | | Deposit date: | 2011-04-01 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Nat Commun, 7, 2016
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3EKR
 | | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone | | Descriptor: | 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol, Heat shock protein HSP 90-alpha, PHOSPHATE ION | | Authors: | Gajiwala, K.S. | | Deposit date: | 2008-09-19 | | Release date: | 2008-11-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone.
Bioorg.Med.Chem.Lett., 18, 2008
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