8PBU
 
 | | Mutant K1482M of the dihydroorotase domain of human CAD protein bound to the inhibitor fluoorotate | | Descriptor: | 5-FLUORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, CAD protein, FORMIC ACID, ... | | Authors: | del Cano-Ochoa, F, Ramon-Maiques, S. | | Deposit date: | 2023-06-09 | | Release date: | 2023-11-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Beyond genetics: Deciphering the impact of missense variants in CAD deficiency.
J Inherit Metab Dis, 46, 2023
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5V4H
 | | Ruthenium(II)(cymene)(chlorido)2-lysozyme adduct formed when ruthenium(II)(cymene)(bromido)2 underwent ligand exchange, resulting in one binding site | | Descriptor: | Lysozyme C, PARA-CYMENE RUTHENIUM CHLORIDE, SODIUM ION | | Authors: | Sullivan, M.P, Hartinger, C.G, Goldstone, D.C. | | Deposit date: | 2017-03-09 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | The metalation of hen egg white lysozyme impacts protein stability as shown by ion mobility mass spectrometry, differential scanning calorimetry, and X-ray crystallography.
Chem. Commun. (Camb.), 53, 2017
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5DHK
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7QCF
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7QC2
 | | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT334 and L-Proline | | Descriptor: | 1,2-ETHANEDIOL, PROLINE, Proline--tRNA ligase, ... | | Authors: | Johansson, C, Tye, M, Payne, N.C, Mazitschek, R, Oppermann, U.C.T. | | Deposit date: | 2021-11-22 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT334 and L-Proline
To Be Published
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7NUZ
 | | Proteinase K structure at atomic resolution from crystals grown in agarose gel | | Descriptor: | GLYCEROL, MAGNESIUM ION, NITRATE ION, ... | | Authors: | Gavira, J.A, Artusio, F, Castellvi, A, Pisano, R. | | Deposit date: | 2021-03-15 | | Release date: | 2022-01-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Tuning Transport Phenomena in Agarose Gels for the Control of Protein Nucleation Density and Crystal Form
Crystals, 2021
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7QG2
 | | IRAK4 in complex with inhibitor | | Descriptor: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.031 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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6NVD
 | | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with triazole linked compound 9 | | Descriptor: | 2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine, ATP-dependent dethiobiotin synthetase BioD, SULFATE ION | | Authors: | Thompson, A.P, Polyak, S.W, Wegener, K.L, Bruning, J.B. | | Deposit date: | 2019-02-05 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with triazole linked compound 9
To Be Published
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5V4L
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7QRZ
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7QWK
 | | GCN2 (EIF2ALPHA KINASE 4, E2AK4) IN COMPLEX WITH COMPOUND 2 | | Descriptor: | (2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide, DIMETHYL SULFOXIDE, eIF-2-alpha kinase GCN2 | | Authors: | Maia de Oliveira, T. | | Deposit date: | 2022-01-25 | | Release date: | 2022-05-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The structure of human GCN2 reveals a parallel, back-to-back kinase dimer with a plastic DFG activation loop motif.
Biochem.J., 477, 2020
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6NG6
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.044 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7QS2
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8CX5
 | | Crystal Structure of small molecule alpha,beta-ketoamide 4 covalently bound to K-Ras(G12R) | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | Authors: | Zhang, Z, Morstein, J, Ecker, A, Guiley, K.Z, Shokat, K.M. | | Deposit date: | 2022-05-19 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Chemoselective Covalent Modification of K-Ras(G12R) with a Small Molecule Electrophile.
J.Am.Chem.Soc., 144, 2022
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6NGF
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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7QS5
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6NGT
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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5V6N
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5LT5
 | | Carboxysome shell protein CcmP from Synechococcus elongatus PCC 7942 | | Descriptor: | CHLORIDE ION, CcmP, GLYCEROL | | Authors: | Larsson, A.M, Hasse, D, Valegard, K, Andersson, I. | | Deposit date: | 2016-09-06 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structures of beta-carboxysome shell protein CcmP: ligand binding correlates with the closed or open central pore.
J. Exp. Bot., 68, 2017
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7QS3
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7QT8
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound ABT-957 | | Descriptor: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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6NH5
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.959 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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8D0M
 | | Human CD38 ectodomain bound to a 78c-ADPR adduct | | Descriptor: | ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Bratkowski, M.A, Gu, W. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease.
Neuron, 110, 2022
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5DJ7
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5LHU
 | | ATP Phosphoribosyltransferase from Mycobacterium tuberculosis in complex with the allosteric inhibitor L-Histidine | | Descriptor: | ATP phosphoribosyltransferase, GLYCEROL, HISTIDINE, ... | | Authors: | de Chiara, C, Pisco, J.P, de Carvalho, L.P, Smerdon, S.J, Walker, P.A, Ogrodowicz, R. | | Deposit date: | 2016-07-12 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Uncoupling conformational states from activity in an allosteric enzyme.
Nat Commun, 8, 2017
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