5I3O
 
 | | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor | | Descriptor: | BMP-2-inducible protein kinase, N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide, SULFATE ION | | Authors: | Counago, R.M, Sorrell, F.J, Krojer, T, Savitsky, P, Elkins, J.M, Axtman, A, Drewry, D, Wells, C, Zhang, C, Zuercher, W, Willson, T.M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-10 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor
To Be Published
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6HQW
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6HR4
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7LQK
 | | Crystal structure of the R375A mutant of LeuT | | Descriptor: | ALANINE, Na(+):neurotransmitter symporter (Snf family), SODIUM ION, ... | | Authors: | Font, J, Aguilar, J, Galli, A, Ryan, R. | | Deposit date: | 2021-02-13 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Psychomotor impairments and therapeutic implications revealed by a mutation associated with infantile Parkinsonism-Dystonia.
Elife, 10, 2021
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6I0B
 | | Human butyrylcholinesterase in complex with the S enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | | Descriptor: | (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F. | | Deposit date: | 2018-10-25 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.384 Å) | | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease.
Eur.J.Med.Chem., 168, 2019
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5UNR
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | | Descriptor: | 3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-01-31 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
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6HSA
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6CPF
 | | Structure of dephosphorylated Aurora A (122-403) bound to AMPPCP in an active conformation | | Descriptor: | Aurora kinase A, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Otten, R, Zorba, A, Padua, R.A.P, Kern, D. | | Deposit date: | 2018-03-13 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity.
Elife, 7, 2018
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7LQL
 | | Crystal structure of the R375D mutant of LeuT | | Descriptor: | ALANINE, Na(+):neurotransmitter symporter (Snf family), SODIUM ION, ... | | Authors: | Font, J, Aguilar, J, Galli, A, Ryan, R. | | Deposit date: | 2021-02-13 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Psychomotor impairments and therapeutic implications revealed by a mutation associated with infantile Parkinsonism-Dystonia.
Elife, 10, 2021
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7LQJ
 | | Crystal structure of LeuT bound to L-Alanine | | Descriptor: | ALANINE, Na(+):neurotransmitter symporter (Snf family), SODIUM ION, ... | | Authors: | Font, J, Aguilar, J, Galli, A, Ryan, R. | | Deposit date: | 2021-02-13 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.144 Å) | | Cite: | Psychomotor impairments and therapeutic implications revealed by a mutation associated with infantile Parkinsonism-Dystonia.
Elife, 10, 2021
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5UO5
 | | Structure of human neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | | Descriptor: | 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile, 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-01-31 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
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6HSN
 | | Crystal structure of the ternary complex of GephE-ADP-GABA(A) receptor derived peptide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione), ACETATE ION, ... | | Authors: | Kasaragod, V.B, Schindelin, H. | | Deposit date: | 2018-10-01 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins.
Neuron, 101, 2019
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5UKH
 | | Structure of TelC from Streptococcus intermedius B196 | | Descriptor: | CALCIUM ION, Uncharacterized protein | | Authors: | Whitney, J.C, Ching, M.Q, Bryant, D, Mougous, J.D. | | Deposit date: | 2017-01-22 | | Release date: | 2017-07-26 | | Last modified: | 2019-12-11 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A broadly distributed toxin family mediates contact-dependent antagonism between gram-positive bacteria.
Elife, 6, 2017
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6HTA
 | | Crystal structure of glutathione transferase Xi 3 mutant C56S from Trametes versicolor | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Glutathione transferase Xi 3 C56S | | Authors: | Schwartz, M, Favier, F, Didierjean, C. | | Deposit date: | 2018-10-03 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Trametes versicolor glutathione transferase Xi 3, a dual Cys-GST with catalytic specificities of both Xi and Omega classes.
FEBS Lett., 592, 2018
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7LYJ
 | | SARS-CoV-2 frameshifting pseudoknot RNA | | Descriptor: | IRIDIUM HEXAMMINE ION, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Jones, C.P, Ferre-D'Amare, A.R. | | Deposit date: | 2021-03-07 | | Release date: | 2021-05-26 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal structure of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) frameshifting pseudoknot.
Rna, 28, 2022
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5I7H
 | | Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 6 [3-(3-(4-Bromophenyl)ureido)benzoic acid] | | Descriptor: | 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid, CHLORIDE ION, O-phosphoserine sulfhydrylase, ... | | Authors: | Schnell, R, Maric, S, Schneider, G. | | Deposit date: | 2016-02-17 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Inhibitors of the Cysteine Synthase CysM with Antibacterial Potency against Dormant Mycobacterium tuberculosis.
J.Med.Chem., 59, 2016
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5UQ2
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5UN1
 | | Crystal structure of GluN1/GluN2B delta-ATD NMDA receptor | | Descriptor: | (5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Song, X, Gouaux, E. | | Deposit date: | 2017-01-30 | | Release date: | 2018-02-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Mechanism of NMDA receptor channel block by MK-801 and memantine.
Nature, 556, 2018
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7LW6
 | | The crystal structure of the 2009/H1N1/California PA endonuclease I38T mutant in complex with Raltegravir | | Descriptor: | Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide, ... | | Authors: | Cuypers, M.G, Slavish, P.J, White, S.W, Rankovik, Z. | | Deposit date: | 2021-02-27 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6CYR
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5USS
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5UU4
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7LJL
 | | Structure of the Enterobacter cloacae CD-NTase CdnD in complex with ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cyclic AMP-AMP-GMP synthase, ... | | Authors: | Govande, A, Lowey, B, Eaglesham, J.B, Whiteley, A.W, Kranzusch, P.J. | | Deposit date: | 2021-01-29 | | Release date: | 2021-06-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular basis of CD-NTase nucleotide selection in CBASS anti-phage defense.
Cell Rep, 35, 2021
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6K3Q
 | | Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-05-21 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
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7LJM
 | | Structure of the Salmonella enterica CD-NTase CdnD in complex with GTP | | Descriptor: | CD-NTase, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | Authors: | Govande, A, Lowey, B, Eaglesham, J.B, Whiteley, A.W, Kranzusch, P.J. | | Deposit date: | 2021-01-29 | | Release date: | 2021-06-02 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Molecular basis of CD-NTase nucleotide selection in CBASS anti-phage defense.
Cell Rep, 35, 2021
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