8P2C
 
 | | Cryo-EM structure of the anaerobic ribonucleotide reductase from Prevotella copri in its tetrameric state produced in the presence of dATP and CTP | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Anaerobic ribonucleoside-triphosphate reductase, MAGNESIUM ION | | Authors: | Banerjee, I, Bimai, O, Sjoberg, B.M, Logan, D.T. | | Deposit date: | 2023-05-15 | | Release date: | 2023-09-13 | | Last modified: | 2024-09-25 | | Method: | ELECTRON MICROSCOPY (2.59 Å) | | Cite: | Nucleotide binding to the ATP-cone in anaerobic ribonucleotide reductases allosterically regulates activity by modulating substrate binding.
Elife, 12, 2024
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6QGK
 | | Structure of human Bcl-2 in complex with THIQ-phenyl pyrazole compound | | Descriptor: | 1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide, ACETATE ION, Apoptosis regulator Bcl-2,Bcl-2-like protein 1,Apoptosis regulator Bcl-2,Bcl-2-like protein 1 | | Authors: | Dokurno, P, Murray, J, Davidson, J, Chen, I, Davis, B, Graham, C.J, Harris, R, Jordan, A.M, Matassova, N, Pedder, C, Ray, S, Roughley, S, Smith, J, Walmsley, C, Wang, Y, Whitehead, N, Williamson, D.S, Casara, P, Le Diguarher, T, Hickman, J, Stark, J, Kotschy, A, Geneste, O, Hubbard, R.E. | | Deposit date: | 2019-01-11 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1.
Acs Omega, 4, 2019
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4TN5
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6XLV
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6XDM
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8C77
 | | Human cathepsin L after reaction with the thiocarbazate inhibitor CID 16725315 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cathepsin L, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-01-12 | | Release date: | 2023-01-25 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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6WAF
 | | Crystal Structure of SmcR N55I from Vibrio vulnificus | | Descriptor: | LuxR family transcriptional regulator, SULFATE ION | | Authors: | Newman, J.D, Russell, M.M, Gonzalez-Gutierrez, G, van Kessel, J.C. | | Deposit date: | 2020-03-25 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.381 Å) | | Cite: | The DNA binding domain of the Vibrio vulnificus SmcR transcription factor is flexible and binds diverse DNA sequences.
Nucleic Acids Res., 49, 2021
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6XI7
 | | Crystal Structure of wild-type KRAS (GMPPNP-bound) in complex with RAS-binding domain (RBD) and cysteine-rich domain (CRD) of RAF1/CRAF (crystal form I) | | Descriptor: | CHLORIDE ION, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | Authors: | Chan, A.H, Tran, T.H, Dharmaiah, S, Simanshu, D.K. | | Deposit date: | 2020-06-19 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | KRAS interaction with RAF1 RAS-binding domain and cysteine-rich domain provides insights into RAS-mediated RAF activation.
Nat Commun, 12, 2021
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8C7Z
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2308 | | Descriptor: | 1,2-ETHANEDIOL, 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine, AMMONIUM ION, ... | | Authors: | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-01-18 | | Release date: | 2023-02-01 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery of Conformationally Constrained ALK2 Inhibitors.
J.Med.Chem., 67, 2024
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6XIH
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6WBQ
 | | Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with Tubastatin A | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide, PHOSPHATE ION, ... | | Authors: | Herbst-Gervasoni, C.J, Christianson, D.W. | | Deposit date: | 2020-03-27 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for the Selective Inhibition of HDAC10, the Cytosolic Polyamine Deacetylase.
Acs Chem.Biol., 15, 2020
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6TK6
 | | Femtosecond to millisecond structural changes in a light-driven sodium pump: Dark structure in neutral conditions with attached light datasets at 800fs, 2ps, 100ps, 1ns, 16ns, 1us, 30us, 150us, 1ms and 20ms | | Descriptor: | EICOSANE, RETINAL, Sodium pumping rhodopsin | | Authors: | Skopintsev, P, Ehrenberg, D, Weinert, T, James, D, Kar, R, Johnson, P, Ozerov, D, Furrer, A, Martiel, I, Dworkowski, F, Nass, K, Knopp, G, Cirelli, C, Gashi, D, Mous, S, Wranik, M, Gruhl, T, Kekilli, D, Bruenle, S, Deupi, X, Schertler, G.F.X, Benoit, R, Panneels, V, Nogly, P, Schapiro, I, Milne, C, Heberle, J, Standfuss, J. | | Deposit date: | 2019-11-28 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Femtosecond-to-millisecond structural changes in a light-driven sodium pump.
Nature, 583, 2020
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6TKL
 | | Non-cleavable tsetse thrombin inhibitor in complex with human alpha-thrombin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Prothrombin, ... | | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | | Deposit date: | 2019-11-28 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
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6W5K
 | | 1.95 A resolution structure of Norovirus 3CL protease in complex with inhibitor 5g | | Descriptor: | 3C-LIKE PROTEASE, N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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7N8R
 | | FGTGFG segment from the Nucleoporin p54, residues 63-68 | | Descriptor: | FGTGFG segment from the Nucleoporin p54, residues 63-68, trifluoroacetic acid | | Authors: | Hughes, M.P, Sawaya, M.R, Eisenberg, D.S. | | Deposit date: | 2021-06-15 | | Release date: | 2022-02-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Extended beta-Strands Contribute to Reversible Amyloid Formation.
Acs Nano, 16, 2022
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6XY4
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3M7S
 | | Crystal structure of the complex of xylanase GH-11 and alpha amylase inhibitor protein with cellobiose at 2.4 A resolution | | Descriptor: | ACETATE ION, Haementhin, PHOSPHATE ION, ... | | Authors: | Kumar, S, Dube, D, Singh, N, Sinha, M, Bhushan, A, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2010-03-17 | | Release date: | 2010-05-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure determination and inhibition studies of a novel xylanase and alpha-amylase inhibitor protein (XAIP) from Scadoxus multiflorus.
Febs J., 277, 2010
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6XYE
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6TK4
 | | Femtosecond to millisecond structural changes in a light-driven sodium pump: 1ns+16ns structure of KR2 with extrapolated, light and dark datasets | | Descriptor: | EICOSANE, RETINAL, Sodium pumping rhodopsin | | Authors: | Skopintsev, P, Ehrenberg, D, Weinert, T, James, D, Kar, R, Johnson, P, Ozerov, D, Furrer, A, Martiel, I, Dworkowski, F, Nass, K, Knopp, G, Cirelli, C, Gashi, D, Mous, S, Wranik, M, Gruhl, T, Kekilli, D, Bruenle, S, Deupi, X, Schertler, G.F.X, Benoit, R, Panneels, V, Nogly, P, Schapiro, I, Milne, C, Heberle, J, Standfuss, J. | | Deposit date: | 2019-11-28 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Femtosecond-to-millisecond structural changes in a light-driven sodium pump.
Nature, 583, 2020
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4RMP
 | | Crystal structure of allophycocyanin from marine cyanobacterium Phormidium sp. A09DM | | Descriptor: | Allophycocyanin, PHYCOCYANOBILIN | | Authors: | Kumar, V, Gupta, G.D, Sonani, R.R, Madamwar, D. | | Deposit date: | 2014-10-22 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.506 Å) | | Cite: | Crystal Structure of Allophycocyanin from Marine Cyanobacterium Phormidium sp. A09DM.
Plos One, 10, 2015
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3MI9
 | | Crystal structure of HIV-1 Tat complexed with human P-TEFb | | Descriptor: | Cell division protein kinase 9, Cyclin-T1, Protein Tat, ... | | Authors: | Tahirov, T.H, Babayeva, N.D, Varzavand, K, Cooper, J.J, Sedore, S.C, Price, D.H. | | Deposit date: | 2010-04-09 | | Release date: | 2010-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of HIV-1 Tat complexed with human P-TEFb.
Nature, 465, 2010
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6TKI
 | | Tsetse thrombin inhibitor in complex with human alpha-thrombin - tetragonal form at 12.7keV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | | Deposit date: | 2019-11-28 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
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4YMH
 | | Crystal structure of SAH-bound Podospora anserina methyltransferase PaMTH1 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Putative SAM-dependent O-methyltranferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Kudlinzki, D, Linhard, V.L, Chatterjee, D, Saxena, K, Sreeramulu, S, Schwalbe, H. | | Deposit date: | 2015-03-06 | | Release date: | 2015-05-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.876 Å) | | Cite: | Structure and Biophysical Characterization of the S-Adenosylmethionine-dependent O-Methyltransferase PaMTH1, a Putative Enzyme Accumulating during Senescence of Podospora anserina.
J.Biol.Chem., 290, 2015
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1C0U
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH BM+50.0934 | | Descriptor: | (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER, HIV-1 REVERSE TRANSCRIPTASE (A-CHAIN), HIV-1 REVERSE TRANSCRIPTASE (B-CHAIN) | | Authors: | Ren, J, Esnouf, R.M, Hopkins, A.L, Stuart, D.I, Stammers, D.K. | | Deposit date: | 1999-07-19 | | Release date: | 2000-07-19 | | Last modified: | 2014-11-12 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Crystallographic analysis of the binding modes of thiazoloisoindolinone non-nucleoside inhibitors to HIV-1 reverse transcriptase and comparison with modeling studies.
J.Med.Chem., 42, 1999
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5NMX
 | | Crystal Structure of the pyrrolizidine alkaloid N-oxygenase from Zonocerus variegatus in complex with FAD and NADP+ | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Flavin-containing monooxygenase, MAGNESIUM ION, ... | | Authors: | Scheidig, A, Kubitza, C, Faust, A, Ober, D. | | Deposit date: | 2017-04-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of pyrrolizidine alkaloid N-oxygenase from the grasshopper Zonocerus variegatus.
Acta Crystallogr D Struct Biol, 74, 2018
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