5QUI
 
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5CT1
 | | The structure of the NK1 fragment of HGF/SF complexed with CHES | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Hepatocyte growth factor | | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | | Deposit date: | 2015-07-23 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
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5QUQ
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5QUP
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5CS9
 | | The structure of the NK1 fragment of HGF/SF complexed with MES | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hepatocyte growth factor | | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | | Deposit date: | 2015-07-23 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
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8OFJ
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5QUJ
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5QUK
 | | Structure of unliganded HumRadA1.2 | | Descriptor: | PHOSPHATE ION, RadA | | Authors: | Marsh, M, Hyvonen, M. | | Deposit date: | 2020-01-27 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Optimisation of crystal forms for structure-guided drug discovery
To be published
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5QUN
 | | Structure of unliganded HumRadA1.6 | | Descriptor: | PHOSPHATE ION, RadA | | Authors: | Marsh, M, Hyvonen, M. | | Deposit date: | 2020-01-27 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Optimisation of crystal forms for structure-guided drug discovery
To be published
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5CTX
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, DNA gyrase subunit B, ... | | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | | Deposit date: | 2015-07-24 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
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6MVP
 | | HCV NS5B 1b N316 bound to Compound 18 | | Descriptor: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein | | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | | Deposit date: | 2018-10-26 | | Release date: | 2019-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
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5QUM
 | | Structure of unliganded HumRadA1.4 | | Descriptor: | RadA | | Authors: | Marsh, M, Hyvonen, M. | | Deposit date: | 2020-01-27 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Optimisation of crystal forms for structure-guided drug discovery
To be published
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5QUL
 | | Structure of unliganded HumRadA1.3 | | Descriptor: | PHOSPHATE ION, RadA | | Authors: | Marsh, M, Hyvonen, M. | | Deposit date: | 2020-01-27 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.278 Å) | | Cite: | Optimisation of crystal forms for structure-guided drug discovery
To be published
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5QUT
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5QUS
 | | HumRadA1 soaked with 5 mM indazole in 10% DMSO | | Descriptor: | 1H-indazole, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Marsh, M, Hyvonen, M. | | Deposit date: | 2020-01-27 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.247 Å) | | Cite: | Optimisation of crystal forms for structure-guided drug discovery
To be published
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5CPH
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | Descriptor: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | | Deposit date: | 2015-07-21 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
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5QUU
 | | HumRadA1 as soaking control with 10% DMSO | | Descriptor: | DIMETHYL SULFOXIDE, PHOSPHATE ION, RadA | | Authors: | Marsh, M, Hyvonen, M. | | Deposit date: | 2020-01-27 | | Release date: | 2021-03-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.248 Å) | | Cite: | Optimisation of crystal forms for structure-guided drug discovery
To be published
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5QUR
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5CTW
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ... | | Authors: | Andersen, O.A, Barker, J, Hadfield, A.T, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | | Deposit date: | 2015-07-24 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
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7QFU
 | | Crystal Structure of AtlA catalytic domain from Enterococcus feacalis | | Descriptor: | GLYCEROL, Peptidoglycan hydrolase | | Authors: | Zamboni, V, Barelier, S, Dixon, R, Galley, N, Ghanem, A, Cahuzac, H, Salamaga, B, Davis, P.J, Mesnage, S, Vincent, F. | | Deposit date: | 2021-12-06 | | Release date: | 2022-09-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular basis for substrate recognition and septum cleavage by AtlA, the major N-acetylglucosaminidase of Enterococcus faecalis.
J.Biol.Chem., 298, 2022
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5CS1
 | | The structure of the NK1 fragment of HGF/SF | | Descriptor: | Hepatocyte growth factor | | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | | Deposit date: | 2015-07-23 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
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6N0B
 | | Structure of GTPase Domain of Human Septin 7 at High Resolution | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Septin-7 | | Authors: | Brognara, G, Pereira, H.M, Brandao-Neto, J, Araujo, A.P.U, Garratt, R.C. | | Deposit date: | 2018-11-07 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.739 Å) | | Cite: | Revisiting SEPT7 and the slippage of beta-strands in the septin family.
J.Struct.Biol., 207, 2019
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8OE1
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8OE5
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6N2K
 | | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | | Descriptor: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Vigers, G.P. | | Deposit date: | 2018-11-13 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
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