6YYK
 
 | | Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | Descriptor: | 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To Be Published
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6ESS
 | | Artificial imine reductase mutant S112A-N118P-K121A-S122M | | Descriptor: | IRIDIUM ION, Streptavidin, {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III) | | Authors: | Hestericova, M, Heinisch, T, Alonso-Cotchico, L, Marechal, J.-D, Vidossich, P, Ward, T.R. | | Deposit date: | 2017-10-24 | | Release date: | 2018-01-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Directed Evolution of an Artificial Imine Reductase.
Angew. Chem. Int. Ed. Engl., 57, 2018
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6F5J
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6XK1
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5FHT
 | | HtrA2 protease mutant V226K | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, POTASSIUM ION, ... | | Authors: | Golik, P, Dubin, G, Zurawa-Janicka, D, Lipinska, B, Jarzab, M, Wenta, T, Gieldon, A, Ciarkowski, A. | | Deposit date: | 2015-12-22 | | Release date: | 2016-09-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Distinct 3D Architecture and Dynamics of the Human HtrA2(Omi) Protease and Its Mutated Variants.
Plos One, 11, 2016
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6XM1
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6YYF
 | | Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | Descriptor: | 5-chloranyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To Be Published
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6XTQ
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5BZ2
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6P7H
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6P2I
 | | Acyclic imino acid reductase (Bsp5) in complex with NADPH and D-Arg | | Descriptor: | 1,2-ETHANEDIOL, D-ARGININE, Glycerate dehydrogenase, ... | | Authors: | Guo, J, Higgins, M.A, Daniel-Ivad, P, Ryan, K.S. | | Deposit date: | 2019-05-21 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | An Asymmetric Reductase That Intercepts Acyclic Imino Acids Producedin Situby a Partner Oxidase.
J.Am.Chem.Soc., 141, 2019
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6P3O
 | | Tetrahydroprotoberberine N-methyltransferase in complex with (S)-cis-N-methylstylopine and S-adenosylhomocysteine | | Descriptor: | (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium, S-ADENOSYL-L-HOMOCYSTEINE, Tetrahydroprotoberberine N-methyltransferase | | Authors: | Lang, D.E, Morris, J.S, Rowley, M, Torres, M.A, Maksimovich, V.A, Facchini, P.J, Ng, K.K.S. | | Deposit date: | 2019-05-24 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-function studies of tetrahydroprotoberberineN-methyltransferase reveal the molecular basis of stereoselective substrate recognition.
J.Biol.Chem., 294, 2019
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6Z0X
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6Z0F
 | | Crystal structure of the membrane pseudokinase YukC/EssB from Bacillus subtilis T7SS | | Descriptor: | ESX secretion system protein YukC | | Authors: | Tassinari, M, Bellinzoni, M, Alzari, P.M, Fronzes, R, Gubellini, F. | | Deposit date: | 2020-05-08 | | Release date: | 2021-05-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.553 Å) | | Cite: | The Antibacterial Type VII Secretion System of Bacillus subtilis: Structure and Interactions of the Pseudokinase YukC/EssB.
Mbio, 13, 2022
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6YZH
 | | Crystal structure of P8C9 bound to CK2alpha | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2020-05-07 | | Release date: | 2021-05-19 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface.
Chem.Commun.(Camb.), 58, 2022
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6Z0Y
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6P0P
 | | Human beta-tryptase co-crystal structure with 5-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-2-(3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}-[1,1'-biphenyl]-3-yl)-2-hydroxy-2H-1,3,2-benzodioxaborol-2-uide | | Descriptor: | (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | | Authors: | Giardina, S.F, Pingle, M.R, Werner, D.S, Feinberg, P.B, Foreman, K.W, Bergstrom, D.E, Arnold, L.D, Barany, F. | | Deposit date: | 2019-05-17 | | Release date: | 2020-03-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Novel, Self-Assembling Dimeric Inhibitors of Human beta Tryptase.
J.Med.Chem., 63, 2020
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6Z14
 | | Structure of Bifidobacterium bifidum GH20 beta-N-beta-N-acetylhexosaminidase E553Q variant in complex with 4MU-6SGlcNAc-derived oxazoline | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-N-acetylhexosaminidase, NITRATE ION, ... | | Authors: | He, Y, Jin, Y, Rizkallah, P, Chen, P. | | Deposit date: | 2020-05-12 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure and activity of the GH20 beta-N-beta-N-acetylhexosaminidase from Bifidobacterium bifidum
To Be Published
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6YZG
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6ZE3
 | | FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment (4-methoxycarbonylphenyl)methylazanium | | Descriptor: | (4-methoxycarbonylphenyl)methylazanium, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J. | | Deposit date: | 2020-06-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Acta Crystallogr D Struct Biol, 77, 2021
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6PIB
 | | Structure of the Klebsiella pneumoniae LpxH-AZ1 complex | | Descriptor: | 1-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one, MANGANESE (II) ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Cho, J, Zhou, P. | | Deposit date: | 2019-06-26 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structural basis of the UDP-diacylglucosamine pyrophosphohydrolase LpxH inhibition by sulfonyl piperazine antibiotics.
Proc.Natl.Acad.Sci.USA, 117, 2020
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7CSH
 | | AtPrR2 with NADP+ and (+)pinoresinol | | Descriptor: | 4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Pinoresinol reductase 2 | | Authors: | Shao, K, Zhang, P. | | Deposit date: | 2020-08-14 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.590775 Å) | | Cite: | Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
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7CS2
 | | Apo structure of dimeric IiPLR1 | | Descriptor: | Pinoresinol-lariciresinol reductase | | Authors: | Shao, K, Zhang, P. | | Deposit date: | 2020-08-14 | | Release date: | 2021-06-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.68800473 Å) | | Cite: | Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Nat Commun, 12, 2021
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7FV2
 | | PanDDA analysis group deposition -- PHIP in complex with Z445899798 | | Descriptor: | N-(2-methoxyethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Tomlinson, C, Bradshaw, W.J, Koekemoer, L, Krojer, T, Fearon, D, Biggin, P.C, von Delft, F. | | Deposit date: | 2023-03-09 | | Release date: | 2023-03-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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6XJM
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