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5FEP
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BU of 5fep by Molmil
HydE from T. maritima in complex with (2R,4R)-MeTDA
Descriptor: (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHLORIDE ION, ...
Authors:Rohac, R, Amara, P, Benjdia, A, Martin, L, Ruffie, P, Favier, A, Berteau, O, Mouesca, J.M, Fontecilla-Camps, J.C, Nicolet, Y.
Deposit date:2015-12-17
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
Nat.Chem., 8, 2016
5FFE
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BU of 5ffe by Molmil
CopM in the Ag-bound form (by soaking)
Descriptor: CopM, SILVER ION
Authors:Zhao, S, Wang, X, Liu, L.
Deposit date:2015-12-18
Release date:2016-09-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.096 Å)
Cite:Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM.
Acta Crystallogr D Struct Biol, 72, 2016
4XQD
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BU of 4xqd by Molmil
X-ray structure analysis of xylanase-WT at pH4.0
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION
Authors:Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y.
Deposit date:2015-01-19
Release date:2015-09-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography.
Proc.Natl.Acad.Sci.USA, 112, 2015
5FJS
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BU of 5fjs by Molmil
Bacterial beta-glucosidase reveals the structural and functional basis of genetic defects in human glucocerebrosidase 2 (GBA2)
Descriptor: CALCIUM ION, GLUCOSYLCERAMIDASE
Authors:Charoenwattanasatien, R, Pengthaisong, S, Breen, I, Mutoha, R, Sansenya, S, Hua, Y, Tankrathok, A, Wu, L, Songsiriritthigul, C, Tanaka, H, Williams, S.J, Davies, G.J, Kurisu, G, Ketudat Cairns, J.R.
Deposit date:2015-10-12
Release date:2016-05-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Bacterial Beta-Glucosidase Reveals the Structural and Functional Basis of Genetic Defects in Human Glucocerebrosidase 2 (Gba2)
Acs Chem.Biol., 11, 2016
5FI5
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BU of 5fi5 by Molmil
HETEROYOHIMBINE SYNTHASE THAS1 FROM CATHARANTHUS ROSEUS - APO FORM
Descriptor: PHOSPHATE ION, Tetrahydroalstonine synthase, ZINC ION
Authors:Stavrinides, A, Tatsis, E.C, Caputi, L, Foureau, E, Stevenson, C.E.M, Lawson, D.M, Courdavault, V, O'Connor, S.E.
Deposit date:2015-12-22
Release date:2016-07-27
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural investigation of heteroyohimbine alkaloid synthesis reveals active site elements that control stereoselectivity.
Nat Commun, 7, 2016
5FID
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BU of 5fid by Molmil
Crystal structure of the protein elicitor MoHrip2 from Magnaporthe oryzae
Descriptor: Elicitor protein Hrip2
Authors:Liu, M, Duan, L, Qiu, D, Liu, X.
Deposit date:2015-12-23
Release date:2016-12-07
Method:X-RAY DIFFRACTION (1.809 Å)
Cite:Crystal Structure Analysis and the Identification of Distinctive Functional Regions of the Protein Elicitor Mohrip2
Front Plant Sci, 7, 2016
5FF0
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BU of 5ff0 by Molmil
HydE from T. maritima in complex with S-adenosyl-L-cysteine and methionine
Descriptor: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHLORIDE ION, Fe4-Se4 cluster, ...
Authors:Rohac, R, Amara, P, Benjdia, A, Martin, L, Ruffie, P, Favier, A, Berteau, O, Mouesca, J.M, Fontecilla-Camps, J.C, Nicolet, Y.
Deposit date:2015-12-17
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
Nat.Chem., 8, 2016
5FIW
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BU of 5fiw by Molmil
CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE AT 1.7 ANGSTROMS RESOLUTION
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ...
Authors:Bonnefond, L, Cavarelli, J.
Deposit date:2015-10-02
Release date:2015-10-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal Structure of Human Myeloperoxidase at 1.7 Angstroms Resolution
To be Published
5FK5
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BU of 5fk5 by Molmil
SAM-I riboswitch bearing the H. marismortui Kt-7 variant 3bn is AA
Descriptor: BARIUM ION, POTASSIUM ION, S-ADENOSYLMETHIONINE, ...
Authors:Huang, L, Lilley, D.M.J.
Deposit date:2015-10-14
Release date:2016-05-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.315 Å)
Cite:A Critical Base Pair in K-Turns Determines the Conformational Class Adopted, and Correlates with Biological Function.
Nucleic Acids Res., 44, 2016
5FD3
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BU of 5fd3 by Molmil
Structure of Lin54 tesmin domain bound to DNA
Descriptor: DNA (5'-D(*CP*AP*GP*TP*TP*TP*CP*AP*AP*AP*CP*TP*C)-3'), DNA (5'-D(*GP*AP*GP*TP*TP*TP*GP*AP*AP*AP*CP*T)-3'), Protein lin-54 homolog, ...
Authors:Marceau, A.H, Felthousen, J.G, Goetsch, P.D, Lee, H, Tripathi, S.M, Strome, S, Litovchick, L, Rubin, S.M.
Deposit date:2015-12-15
Release date:2016-08-03
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Structural basis for LIN54 recognition of CHR elements in cell cycle-regulated promoters.
Nat Commun, 7, 2016
5FES
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BU of 5fes by Molmil
HydE from T. maritima in complex with (2R,4R)-MeSeTDA
Descriptor: (2~{R},4~{R})-2-methyl-1,3-selenazolidine-2,4-dicarboxylic acid, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHLORIDE ION, ...
Authors:Rohac, R, Amara, P, Benjdia, A, Martin, L, Ruffie, P, Favier, A, Berteau, O, Mouesca, J.M, Fontecilla-Camps, J.C, Nicolet, Y.
Deposit date:2015-12-17
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
Nat.Chem., 8, 2016
5FPP
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BU of 5fpp by Molmil
Structure of a pre-reaction ternary complex between sarin- acetylcholinesterase and HI-6
Descriptor: 2-(2-ETHOXYETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ...
Authors:Allgardsson, A, Berg, L, Akfur, C, Hornberg, A, Worek, F, Linusson, A, Ekstrom, F.
Deposit date:2015-12-02
Release date:2016-05-11
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure of a Prereaction Complex between the Nerve Agent Sarin, its Biological Target Acetylcholinesterase, and the Antidote Hi-6.
Proc.Natl.Acad.Sci.USA, 113, 2016
5FF2
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BU of 5ff2 by Molmil
HydE from T. maritima in complex with (2R,4R)-TDA
Descriptor: (2~{R},4~{R})-1,3-thiazolidine-2,4-dicarboxylic acid, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHLORIDE ION, ...
Authors:Rohac, R, Amara, P, Benjdia, A, Martin, L, Ruffie, P, Favier, A, Berteau, O, Mouesca, J.M, Fontecilla-Camps, J.C, Nicolet, Y.
Deposit date:2015-12-17
Release date:2016-04-06
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Carbon-sulfur bond-forming reaction catalysed by the radical SAM enzyme HydE.
Nat.Chem., 8, 2016
5FFB
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BU of 5ffb by Molmil
CopM in the apo form
Descriptor: CopM
Authors:Zhao, S, Wang, X, Liu, L.
Deposit date:2015-12-18
Release date:2016-09-07
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:Structural basis for copper/silver binding by the Synechocystis metallochaperone CopM.
Acta Crystallogr D Struct Biol, 72, 2016
5FSX
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BU of 5fsx by Molmil
Crystal structure of Trypanosoma brucei macrodomain in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MACRODOMAIN
Authors:Haikarainen, T, Lehtio, L.
Deposit date:2016-01-08
Release date:2016-04-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Proximal Adp-Ribose Hydrolysis in Trypanosomatids is Catalyzed by a Macrodomain.
Sci.Rep., 6, 2016
5FTG
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BU of 5ftg by Molmil
Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a)
Descriptor: 1,2-ETHANEDIOL, 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine, CHOLINE KINASE ALPHA
Authors:Schiaffino-Ortega, S, Baglioni, E, Mariotto, E, Bortolozzi, R, Serran-Aguilera, L, Rios-Marco, P, Carrasco-Jimenez, M.P, Gallo, M.A, Hurtado-Guerrero, R, Marco, C, Basso, G, Viola, G, Entrena, A, Lopez-Cara, L.C.
Deposit date:2016-01-13
Release date:2016-03-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Design, Synthesis, Crystallization and Biological Evaluation of New Symmetrical Biscationic Compounds as Selective Inhibitors of Human Choline Kinase Alpha1 (Chokalpha1)
Sci.Rep., 6, 2016
5FLE
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BU of 5fle by Molmil
High resolution NI,FE-CODH-320 mV with CN state
Descriptor: CARBON MONOXIDE DEHYDROGENASE 2, FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, ...
Authors:Ciaccafava, A, Tombolelli, D, Domnik, L, Fesseler, J, Jeoung, J.-H, Dobbek, H, Mroginski, M.A, Hildebrandt, P, Zebger, I.
Deposit date:2015-10-26
Release date:2016-09-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.23 Å)
Cite:When the inhibitor tells more than the substrate: the cyanide-bound state of a carbon monoxide dehydrogenase.
Chem Sci, 7, 2016
5F81
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BU of 5f81 by Molmil
Acoustic injectors for drop-on-demand serial femtosecond crystallography
Descriptor: CHLORIDE ION, Lysozyme C, SODIUM ION
Authors:Roessler, C.G, Agarwal, R, Allaire, M, Alonso-Mori, R, Andi, B, Bachega, J.F.R, Bommer, M, Brewster, A.S, Browne, M.C, Chatterjee, R, Cho, E, Cohen, A.E, Cowan, M, Datwani, S, Davidson, V.L, Defever, J, Eaton, B, Ellson, R, Feng, Y, Ghislain, L.P, Glownia, J.M, Han, G, Hattne, J, Hellmich, J, Heroux, A, Ibrahim, M, Kern, J, Kuczewski, A, Lemke, H.T, Liu, P, Majlof, L, McClintock, W.M, Myers, S, Nelsen, S, Olechno, J, Orville, A.M, Sauter, N.K, Soares, A.S, Soltis, M.S, Song, H, Stearns, R.G, Tran, R, Tsai, Y, Uervirojnangkoorn, M, Wilmot, C.M, Yachandra, V, Yano, J, Yukl, E.T, Zhu, D, Zouni, A.
Deposit date:2015-12-08
Release date:2016-02-10
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.
Structure, 24, 2016
5F8X
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BU of 5f8x by Molmil
The crystal structure of human plasma kallikrein in complex with its peptide inhibitor pkalin-3
Descriptor: CYS-PRO-ALA-ARG-PHE-M70-ALA-LEU-TRP-CYS, Plasma kallikrein, SULFATE ION, ...
Authors:Xu, M, Jiang, L, Xu, P, Luo, Z, Andreasen, P, Huang, M.
Deposit date:2015-12-09
Release date:2016-12-14
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The Crystal Structure Of Human Plasma Kallikrein In Complex With Its Peptide Inhibitor Pkalin-3
To Be Published
6L8L
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BU of 6l8l by Molmil
C-Src in complex with ibrutinib
Descriptor: 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, Proto-oncogene tyrosine-protein kinase Src
Authors:Guo, M, Dai, S, Chen, L, Chen, Y.
Deposit date:2019-11-06
Release date:2020-11-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.888 Å)
Cite:Characterization of ibrutinib as a non-covalent inhibitor of SRC-family kinases.
Bioorg.Med.Chem.Lett., 34, 2020
5FGT
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BU of 5fgt by Molmil
Thaumatin solved by native sulphur-SAD using free-electron laser radiation
Descriptor: L(+)-TARTARIC ACID, Thaumatin-1
Authors:Nass, K.J, Meinhart, A, Barends, T.R.M, Foucar, L, Gorel, A, Aquila, A, Botha, S, Doak, R.B, Koglin, J, Liang, M, Shoeman, R.L, Williams, G.K, Boutet, S, Schlichting, I.
Deposit date:2015-12-21
Release date:2016-06-08
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data.
Iucrj, 3, 2016
5FGX
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BU of 5fgx by Molmil
Thaumatin solved by native sulphur SAD using synchrotron radiation
Descriptor: L(+)-TARTARIC ACID, Thaumatin-1
Authors:Nass, K.J, Meinhart, A, Barends, T.R.M, Foucar, L, Gorel, A, Aquila, A, Botha, S, Doak, R.B, Koglin, J, Liang, M, Shoeman, R.L, Williams, G.J, Boutet, S, Schlichting, I.
Deposit date:2015-12-21
Release date:2016-06-08
Method:X-RAY DIFFRACTION (2.134 Å)
Cite:Protein structure determination by single-wavelength anomalous diffraction phasing of X-ray free-electron laser data.
Iucrj, 3, 2016
4XJR
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BU of 4xjr by Molmil
The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed
Descriptor: (6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Dirr, L, El-Deeb, I, Guillon, P, Carroux, C, Chavas, L, von Itzstein, M.
Deposit date:2015-01-08
Release date:2015-02-11
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (3 Å)
Cite:The catalytic mechanism of human parainfluenza virus type 3 haemagglutinin-neuraminidase revealed.
Angew.Chem.Int.Ed.Engl., 54, 2015
5FIH
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BU of 5fih by Molmil
SACCHAROMYCES CEREVISIAE GAS2P (E176Q MUTANT) IN COMPLEX WITH LAMINARITETRAOSE AND LAMINARIPENTAOSE
Descriptor: 1,3-BETA-GLUCANOSYLTRANSFERASE, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose
Authors:Raich, L, Borodkin, V, van Aalten, D.M.F, Hurtado-Guerrero, R, Rovira, C.
Deposit date:2015-09-25
Release date:2016-02-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations.
J. Am. Chem. Soc., 138, 2016
5FI3
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BU of 5fi3 by Molmil
HETEROYOHIMBINE SYNTHASE THAS1 FROM CATHARANTHUS ROSEUS - COMPLEX WITH NADP+
Descriptor: 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Tetrahydroalstonine synthase, ...
Authors:Stavrinides, A, Tatsis, E.C, Caputi, L, Foureau, E, Stevenson, C.E.M, Lawson, D.M, Courdavault, V, O'Connor, S.E.
Deposit date:2015-12-22
Release date:2016-07-27
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Structural investigation of heteroyohimbine alkaloid synthesis reveals active site elements that control stereoselectivity.
Nat Commun, 7, 2016

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