3MSL
 
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3MSK
 | | Fragment Based Discovery and Optimisation of BACE-1 Inhibitors | | Descriptor: | 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Smith, M.A, Madden, J.M, Barker, J, Godemann, R, Kraemer, J, Hallett, D. | | Deposit date: | 2010-04-29 | | Release date: | 2010-07-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3KKT
 | | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one, MAGNESIUM ION, ... | | Authors: | Cheng, R.K.Y, Crawley, L, Barker, J, Whittaker, M. | | Deposit date: | 2009-11-06 | | Release date: | 2009-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509.
To be Published
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3KQ7
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3L6C
 | | X-ray crystal structure of rat serine racemase in complex with malonate a potent inhibitor | | Descriptor: | MALONATE ION, MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Smith, M.A, Mack, V, Ebneth, A, Moraes, I, Felicetti, B, Wood, M, Schonfeld, D, Mather, O, Cesura, A, Barker, J. | | Deposit date: | 2009-12-23 | | Release date: | 2010-01-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
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3L6R
 | | The structure of mammalian serine racemase: Evidence for conformational changes upon inhibitor binding | | Descriptor: | MALONATE ION, MANGANESE (II) ION, Serine racemase | | Authors: | Smith, M.A, Mack, V, Ebneth, A, Cesura, A, Felicetti, B, Barker, J. | | Deposit date: | 2009-12-24 | | Release date: | 2010-01-26 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
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3L6B
 | | X-ray crystal structure of human serine racemase in complex with malonate a potent inhibitor | | Descriptor: | MALONATE ION, MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Smith, M.A, Barker, J, Mack, V, Ebneth, A, Moraes, I, Felicetti, B, Cesura, A. | | Deposit date: | 2009-12-23 | | Release date: | 2010-01-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
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3K4S
 | | The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone | | Descriptor: | (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Crawley, L, Cheng, R.K.Y, Wood, M, Barker, J, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-10-06 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The structure of the catalytic domain of human PDE4d with 4-(3-Butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
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3K6L
 | | The structure of E.coli peptide deformylase (PDF) in complex with peptidomimetic ligand BB2827 | | Descriptor: | (2S,3R)-N~4~-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, NICKEL (II) ION, Peptide deformylase | | Authors: | Cheng, R.K.Y, Crawley, L, Wood, M, Barker, J, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-10-09 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The structure of E.coli peptide deformylase (PDF) in complex with peptidomimetic ligand BB2827
To be Published
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3K5E
 | | The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol. | | Descriptor: | (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Crawley, L, Cheng, R.K.Y, Wood, M, Barker, J, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-10-07 | | Release date: | 2009-10-20 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The structure of human kinesin-like motor protein Kif11/KSP/Eg5 in complex with ADP and enastrol.
To be Published
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3HVG
 | | Structure of bace (beta secretase) in Complex with EV0 | | Descriptor: | 2-amino-6-propylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | Deposit date: | 2009-06-16 | | Release date: | 2009-11-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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3HW1
 | | Structure of Bace (beta secretase) in complex with ligand EV2 | | Descriptor: | 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL | | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | | Deposit date: | 2009-06-17 | | Release date: | 2009-11-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays
Biochemistry, 48, 2009
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3FXW
 | | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex | | Descriptor: | 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | | Authors: | Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T. | | Deposit date: | 2009-01-21 | | Release date: | 2010-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex
To be Published
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3HMK
 | | Crystal Structure of Serine Racemase | | Descriptor: | MANGANESE (II) ION, PYRIDOXAL-5'-PHOSPHATE, Serine racemase | | Authors: | Smith, M.A, Barker, J, Mack, V, Ebneth, A, Felicetti, B, Woods, M. | | Deposit date: | 2009-05-29 | | Release date: | 2010-01-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure of mammalian serine racemase: evidence for conformational changes upon inhibitor binding.
J.Biol.Chem., 285, 2010
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3HOF
 | | Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution | | Descriptor: | CAFFEIC ACID, Macrophage migration inhibitory factor | | Authors: | Crawley, L, Barker, J, Cheng, R.K.Y, Wood, M, Felicetti, B. | | Deposit date: | 2009-06-02 | | Release date: | 2009-06-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of macrophage migration inhibitory factor (MIF) with caffeic acid at 1.9A resolution
To be Published
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3IAK
 | | Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine. | | Descriptor: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXYISOQUINOLINE, MAGNESIUM ION, ZINC ION, ... | | Authors: | Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-07-14 | | Release date: | 2009-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of human phosphodiesterase 4d (PDE4d) with papaverine.
To be Published
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3FHR
 | | High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3 (MK3)-inhibitor complex | | Descriptor: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3 | | Authors: | Cheng, R.K.Y, Barker, J, Palan, S, Felicetti, B, Whittaker, M, Hesterkamp, T. | | Deposit date: | 2008-12-10 | | Release date: | 2009-12-15 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | High-resolution crystal structure of human Mapkap kinase 3 in complex with a high affinity ligand
Protein Sci., 19, 2010
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3I8V
 | | Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone | | Descriptor: | (4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one, COBALT (II) ION, GLYCEROL, ... | | Authors: | Cheng, R.K.Y, Crawley, L, Barker, J, Wood, M, Felicetti, B, Whittaker, M. | | Deposit date: | 2009-07-10 | | Release date: | 2009-07-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of human PDE4a with 4-(3-butoxy-4-methoxyphenyl)methyl-2-imidazolidone
To be Published
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9CE4
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 indazole inhibitor compound 6 | | Descriptor: | (1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium, 1,2-ETHANEDIOL, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L, Zebisch, M, Henry, C, Barker, J.J. | | Deposit date: | 2024-06-26 | | Release date: | 2024-09-18 | | Last modified: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Discovery and Optimization of N-Heteroaryl Indazole LRRK2 Inhibitors.
J.Med.Chem., 67, 2024
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4N1B
 | | STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid | | Descriptor: | (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid, ACETATE ION, Kelch-like ECH-associated protein 1 | | Authors: | Smith, M.A, Duclos, S, Beaumont, E, Kwong, J, Brooks, M, Barker, J, Jnoff, E, Brookfield, F, Courade, J.P, Barker, O, Fryatt, T, Albrecht, C, Bromidge, S. | | Deposit date: | 2013-10-03 | | Release date: | 2014-02-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Binding Mode and Structure-Activity Relationships around Direct Inhibitors of the Nrf2-Keap1 Complex.
Chemmedchem, 9, 2014
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8OUR
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 16 | | Descriptor: | 5-[1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)-2-propan-2-yl-imidazol-4-yl]-3-(trifluoromethyloxy)pyridin-2-amine, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8OUS
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 19 | | Descriptor: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, McEwan, P.A, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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8OUT
 | | CRYSTAL STRUCTURE OF DLK IN COMPLEX WITH COMPOUND 22 | | Descriptor: | (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol, Mitogen-activated protein kinase kinase kinase 12 | | Authors: | Zebisch, M, Akkermans, O, Barker, J.J, Cross, J.B. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.935 Å) | | Cite: | Discovery of IACS-52825, a Potent and Selective DLK Inhibitor for Treatment of Chemotherapy-Induced Peripheral Neuropathy.
J.Med.Chem., 66, 2023
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1LDG
 | | PLASMODIUM FALCIPARUM L-LACTATE DEHYDROGENASE COMPLEXED WITH NADH AND OXAMATE | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-LACTATE DEHYDROGENASE, OXAMIC ACID | | Authors: | Dunn, C, Banfield, M, Barker, J, Higham, C, Moreton, K, Turgut-Balik, D, Brady, L, Holbrook, J.J. | | Deposit date: | 1996-09-10 | | Release date: | 1997-09-17 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | The structure of lactate dehydrogenase from Plasmodium falciparum reveals a new target for anti-malarial design.
Nat.Struct.Biol., 3, 1996
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7SSB
 | | Co-structure of PKG1 regulatory domain with compound 33 | | Descriptor: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid, cGMP-dependent protein kinase 1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2021-11-10 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Optimization and Mechanistic Investigations of Novel Allosteric Activators of PKG1 alpha.
J.Med.Chem., 65, 2022
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