5DN3
 
 | | Aurora A in complex with ATP and AA35. | | Descriptor: | 2-(3-bromophenyl)-8-fluoroquinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G, Huggins, D, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A. | | Deposit date: | 2015-09-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5DW1
 | | X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 A resolution | | Descriptor: | 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 2, SODIUM ION | | Authors: | White, A, Fontano, E, Suto, R.K. | | Deposit date: | 2015-09-22 | | Release date: | 2016-06-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
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5DR2
 | | Aurora A Kinase in Complex with AA30 and ATP in Space Group P6122 | | Descriptor: | 2-(3-bromophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | | Authors: | Janecek, M, Rossmann, M, Sharma, P, Emery, A, McKenzie, G.J, Huggins, D.J, Stockwell, S, Stokes, J.A, Almeida, E.G, Hardwick, B, Narvaez, A.J, Hyvonen, M, Spring, D.R, Venkitaraman, A.R. | | Deposit date: | 2015-09-15 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2.
Sci Rep, 6, 2016
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5KNC
 | | Crystal structure of the 3 ADP-bound V1 complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Suzuki, K, Mizutani, K, Maruyama, S, Shimono, K, Imai, F.L, Muneyuki, E, Kakinuma, Y, Ishizuka-Katsura, Y, Shirouzu, M, Yokoyama, S, Yamato, I, Murata, T. | | Deposit date: | 2016-06-28 | | Release date: | 2016-11-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.015 Å) | | Cite: | Crystal structures of the ATP-binding and ADP-release dwells of the V1 rotary motor
Nat Commun, 7, 2016
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6QQN
 | | Tubulin-TH588 complex | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Patterson, J.C, Joughin, B.A, Prota, A.E, Muehlethaler, T, Jonas, O.H, Whitman, M.A, Varmeh, S, Chen, S, Balk, S.P, Steinmetz, M.O, Lauffenburger, D.A, Yaffe, M.B. | | Deposit date: | 2019-02-18 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | VISAGE Reveals a Targetable Mitotic Spindle Vulnerability in Cancer Cells.
Cell Syst, 9, 2019
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5EA6
 | | Crystal Structure of Inhibitor BTA-9881 in Complex with Prefusion RSV F Glycoprotein | | Descriptor: | (9~{b}~{R})-9~{b}-(4-chlorophenyl)-1-pyridin-3-ylcarbonyl-2,3-dihydroimidazo[5,6]pyrrolo[1,2-~{a}]pyridin-5-one, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Fusion glycoprotein F0, ... | | Authors: | Battles, M.B, McLellan, J.S, Arnoult, E, Roymans, D, Langedijk, J.P. | | Deposit date: | 2015-10-15 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Molecular mechanism of respiratory syncytial virus fusion inhibitors.
Nat.Chem.Biol., 12, 2016
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5KJ0
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W, Schonbrunn, E. | | Deposit date: | 2016-06-17 | | Release date: | 2017-08-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET.
ChemMedChem, 11, 2016
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5DU1
 | | Crystal structure of Dendroaspis polylepis mambalgin-1 wild-type in P21 space group. | | Descriptor: | Mambalgin-1 | | Authors: | Stura, E.A, Tepshi, L, Mourier, G, Kessler, P, Servent, D. | | Deposit date: | 2015-09-18 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mambalgin-1 Pain-relieving Peptide, Stepwise Solid-phase Synthesis, Crystal Structure, and Functional Domain for Acid-sensing Ion Channel 1a Inhibition.
J.Biol.Chem., 291, 2016
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2G08
 | | X-ray structure of mouse pyrimidine 5'-nucleotidase type 1, product-transition complex analog with Aluminum fluoride | | Descriptor: | ALUMINUM FLUORIDE, Cytosolic 5'-nucleotidase III, MAGNESIUM ION | | Authors: | Bitto, E, Bingman, C.A, Wesenberg, G.E, Phillips Jr, G.N, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2006-02-11 | | Release date: | 2006-04-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of pyrimidine 5'-nucleotidase type 1. Insight into mechanism of action and inhibition during lead poisoning.
J.Biol.Chem., 281, 2006
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1MN8
 | | Structure of Moloney Murine Leukaemia Virus Matrix Protein | | Descriptor: | Core protein p15 | | Authors: | Riffel, N, Harlos, K, Iourin, O, Rao, Z, Kingsman, A, Stuart, D, Fry, E. | | Deposit date: | 2002-09-05 | | Release date: | 2003-01-14 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Atomic resolution structure of Moloney murine leukaemia virus matrix protein and its relationship to other retroviral matrix proteins.
Structure, 10, 2002
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1MQ4
 | | Crystal Structure of Aurora-A Protein Kinase | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AURORA-RELATED KINASE 1, MAGNESIUM ION, ... | | Authors: | Nowakowski, J, Cronin, C.N, McRee, D.E, Knuth, M.W, Nelson, C, Pavletich, N.P, Rodgers, J, Sang, B.-C, Scheibe, D.N, Swanson, R.V, Thompson, D.A. | | Deposit date: | 2002-09-13 | | Release date: | 2003-09-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of the Cancer-Related Aurora-A, FAK and EphA2 Protein Kinases from Nanovolume Crystallography
Structure, 10, 2002
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1MMK
 | | Crystal structure of ternary complex of the catalytic domain of human phenylalanine hydroxylase ((FeII)) complexed with tetrahydrobiopterin and thienylalanine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, BETA(2-THIENYL)ALANINE, FE (II) ION, ... | | Authors: | Andersen, O.A, Flatmark, T, Hough, E. | | Deposit date: | 2002-09-04 | | Release date: | 2003-09-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 2.0A resolution crystal structures of the ternary complexes of human phenylalanine hydroxylase catalytic domain with tetrahydrobiopterin and 3-(2-thienyl)-L-alanine or L-norleucine: substrate specificity and molecular motions related to substrate binding
J.Mol.Biol., 333, 2003
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6YZ1
 | | The crystal structure of SARS-CoV-2 nsp10-nsp16 methyltransferase complex with Sinefungin | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SINEFUNGIN, ZINC ION, ... | | Authors: | Krafcikova, P, Silhan, J, Nencka, R, Boura, E. | | Deposit date: | 2020-05-06 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural analysis of the SARS-CoV-2 methyltransferase complex involved in RNA cap creation bound to sinefungin.
Nat Commun, 11, 2020
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6Z1Q
 | | MAP3K14 (NIK) in complex with DesF-3R/4076 | | Descriptor: | DesF-3R/4076, Mitogen-activated protein kinase kinase kinase 14 | | Authors: | Jacoby, E, van Vlijmen, H, Querolle, O, Stansfield, I, Meerpoel, L, Versele, M, Hynd, G, Attar, R. | | Deposit date: | 2020-05-14 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma
Future Drug Discov, 2, 2020
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7QAN
 | | Cytochrome P450 Enzyme AbyV | | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Parnell, A.E, Back, C.R, Race, P.R. | | Deposit date: | 2021-11-17 | | Release date: | 2022-11-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | The Role of Cytochrome P450 AbyV in the Final Stages of Abyssomicin C Biosynthesis.
Angew.Chem.Int.Ed.Engl., 62, 2023
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6Z2D
 | | Crystal structure of wild type OgpA from Akkermansia muciniphila in P 41 21 2 | | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, O-glycan protease, ... | | Authors: | Trastoy, B, Naegali, A, Anso, I, Sjogren, J, Guerin, M.E. | | Deposit date: | 2020-05-15 | | Release date: | 2020-09-30 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | Structural basis of mammalian mucin processing by the human gut O-glycopeptidase OgpA from Akkermansia muciniphila.
Nat Commun, 11, 2020
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6ZEA
 | | Strictosidine Synthase from Catharanthus roseus in complex with racemic 1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline | | Descriptor: | (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, (1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, 1,2-ETHANEDIOL, ... | | Authors: | Eger, E, Sharma, M, Kroutil, W, Grogan, G. | | Deposit date: | 2020-06-16 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Strictosidine Synthase from Catharanthus roseus in complex with racemic 1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
To Be Published
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2XBQ
 | | Crystal structure of reduced Schistosoma mansoni Thioredoxin pre- protein at 1.7 Angstrom | | Descriptor: | THIOREDOXIN, ZINC ION | | Authors: | Boumis, G, Miele, A.E, Dimastrogiovanni, D, Angelucci, F, Bellelli, A. | | Deposit date: | 2010-04-14 | | Release date: | 2010-07-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural and Functional Characterization of Schistosoma Mansoni Thioredoxin.
Protein Sci., 20, 2011
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6ZIS
 | | Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, N-{(1S)-5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nalpha-{[4-(2-oxo-1,4-dihydroquinazolin-3 (2H)-yl)piperidin-1-yl]carbonyl}-D-tyrosinamide, TETRAETHYLENE GLYCOL, ... | | Authors: | Southall, S.M. | | Deposit date: | 2020-06-26 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine.
J.Med.Chem., 63, 2020
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6DGN
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7M18
 | | HeLa-tubulin in complex with cryptophycin 1 | | Descriptor: | Cryptophycin 1, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Eren, E. | | Deposit date: | 2021-03-12 | | Release date: | 2021-09-08 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.38 Å) | | Cite: | Conformational changes in tubulin upon binding cryptophycin-52 reveal its mechanism of action.
J.Biol.Chem., 297, 2021
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2XCQ
 | | The 2.98A crystal structure of the catalytic core (B'A' region) of Staphylococcus aureus DNA Gyrase | | Descriptor: | DNA GYRASE SUBUNIT B, DNA GYRASE SUBUNIT A | | Authors: | Bax, B.D, Chan, P.F, Eggleston, D.S, Fosberry, A, Gentry, D.R, Gorrec, F, Giordano, I, Hann, M.M, Hennessy, A, Hibbs, M, Huang, J, Jones, E, Jones, J, Brown, K.K, Lewis, C.J, May, E.W, Singh, O, Spitzfaden, C, Shen, C, Shillings, A, Theobald, A.F, Wohlkonig, A, Pearson, N.D, Gwynn, M.N. | | Deposit date: | 2010-04-24 | | Release date: | 2010-08-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | Type Iia Topoisomerase Inhibition by a New Class of Antibacterial Agents.
Nature, 466, 2010
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3GWW
 | | Leucine transporter LeuT in complex with S-fluoxetine | | Descriptor: | (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, LEUCINE, SODIUM ION, ... | | Authors: | Zhou, Z, Zhen, J, Karpowich, N.K, Law, C.J, Reith, M.E.A, Wang, D.N. | | Deposit date: | 2009-04-01 | | Release date: | 2009-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures.
Nat.Struct.Mol.Biol., 16, 2009
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7LXB
 | | HeLa-tubulin in complex with cryptophycin 52 | | Descriptor: | Cryptophycin 52, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Eren, E. | | Deposit date: | 2021-03-03 | | Release date: | 2021-09-08 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Conformational changes in tubulin upon binding cryptophycin-52 reveal its mechanism of action.
J.Biol.Chem., 297, 2021
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6ZDR
 | | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 4d | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | Authors: | Verdon, G, Jespers, W, Azuaje, J, Majellaro, M, Keranen, H, Garcia-mera, X, Congreve, M, Deflorian, F, de Graaf, C, Zhukov, A, Dore, A, Mason, J, Aqvist, J, Cooke, R, Sotelo, E, Gutierrez-de-Teran, H. | | Deposit date: | 2020-06-15 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.918 Å) | | Cite: | X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists.
Angew.Chem.Int.Ed.Engl., 59, 2020
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