5A5V
| A complex of the synthetic siderophore analogue Fe(III)-6-LICAM with the CeuE periplasmic protein from Campylobacter jejuni | Descriptor: | ENTEROCHELIN UPTAKE PERIPLASMIC BINDING PROTEIN, FE (III) ION, N,N'-hexane-1,4-diylbis(2,3-dihydroxybenzamide) | Authors: | Blagova, E, Hughes, A, Moroz, O.V, Raines, D.J, Wilde, E.J, Turkenburg, J.P, Duhme-Klair, A.-K, Wilson, K.S. | Deposit date: | 2015-06-22 | Release date: | 2016-07-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length. Sci Rep, 7, 2017
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5OLY
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7EMJ
| Crystal structure of T2R-TTL-Barbigerone complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one, CALCIUM ION, ... | Authors: | Yang, J.H, Yan, W. | Deposit date: | 2021-04-14 | Release date: | 2022-04-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Crystal structure of tubulin-barbigerone complex enables rational design of potent anticancer agents with isoflavone skeleton. Phytomedicine, 109, 2023
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7KVN
| Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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5Y0X
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7KVH
| Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.791 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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5Y13
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7KVM
| Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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4N14
| Crystal structure of Cdc20 and apcin complex | Descriptor: | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate, Cell division cycle protein 20 homolog | Authors: | Luo, X, Tian, W, Yu, H. | Deposit date: | 2013-10-03 | Release date: | 2014-08-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synergistic blockade of mitotic exit by two chemical inhibitors of the APC/C. Nature, 514, 2014
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7KVK
| Human CYP3A4 bound to an inhibitor | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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2AET
| R304K trichodiene synthase: Complex with Mg, pyrophosphate, and (4S)-7-azabisabolene | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PYROPHOSPHATE 2-, ... | Authors: | Vedula, L.S, Cane, D.E, Christianson, D.W. | Deposit date: | 2005-07-23 | Release date: | 2005-10-04 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Role of arginine-304 in the diphosphate-triggered active site closure mechanism of trichodiene synthase. Biochemistry, 44, 2005
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7NKE
| Crystal structure of human RXRalpha ligand binding domain in complex with 2,4-di-tert-butylphenol and a coactivator fragment | Descriptor: | 2,4-di~{tert}-butylphenol, FORMIC ACID, Nuclear receptor coactivator 2, ... | Authors: | Carivenc, C, Bourguet, W. | Deposit date: | 2021-02-17 | Release date: | 2022-03-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | 2,4-Di-tert-butylphenol Induces Adipogenesis in Human Mesenchymal Stem Cells by Activating Retinoid X Receptors. Endocrinology, 164, 2023
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3HN4
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5Y25
| EGFR kinase domain mutant (T790M/L858R) with covalent ligand NS-062 | Descriptor: | (2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide, Epidermal growth factor receptor | Authors: | Shiroishi, M, Abe, Y, Caaveiro, J.M.M, Sakamoto, S, Morimoto, S, Fuchida, H, Shindo, N, Ojida, A. | Deposit date: | 2017-07-24 | Release date: | 2018-07-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.102 Å) | Cite: | Selective and reversible modification of kinase cysteines with chlorofluoroacetamides. Nat.Chem.Biol., 15, 2019
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3DA9
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3FUA
| L-FUCULOSE-1-PHOSPHATE ALDOLASE CRYSTAL FORM K | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, L-FUCULOSE-1-PHOSPHATE ALDOLASE, ... | Authors: | Dreyer, M.K, Schulz, G.E. | Deposit date: | 1996-02-14 | Release date: | 1996-10-14 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Catalytic mechanism of the metal-dependent fuculose aldolase from Escherichia coli as derived from the structure. J.Mol.Biol., 259, 1996
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7KVO
| Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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8B78
| KRasG12C ligand complex | Descriptor: | 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2022-09-29 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem., 66, 2023
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5Y0F
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5Y1J
| Crystal structure of human FXR in complex with a functional drug ligand | Descriptor: | 2-[[2-fluoranyl-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, Bile acid receptor, Peptide from Nuclear receptor coactivator 2 | Authors: | Lu, Y, Li, Y. | Deposit date: | 2017-07-20 | Release date: | 2018-10-31 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of human FXR in complex with a functional drug liagnd To Be Published
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8B6I
| KRasG12C ligand complex | Descriptor: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2022-09-27 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem., 66, 2023
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7KVP
| Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2020-11-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci, 22, 2021
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3FYG
| CRYSTAL STRUCTURE OF TETRADECA-(3-FLUOROTYROSYL)-GLUTATHIONE S-TRANSFERASE | Descriptor: | (9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE, MU CLASS TETRADECA-(3-FLUOROTYROSYL)-GLUTATHIONE S-TRANSFERASE OF ISOENZYME | Authors: | Xiao, G, Parsons, J.F, Armstrong, R.N, Gilliland, G.L. | Deposit date: | 1997-08-07 | Release date: | 1999-06-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Conformational changes in the crystal structure of rat glutathione transferase M1-1 with global substitution of 3-fluorotyrosine for tyrosine. J.Mol.Biol., 281, 1998
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7KJ0
| hyperoxidized human peroxiredoxin 2 | Descriptor: | Peroxiredoxin-2 | Authors: | Kean, K.M, Karplus, P.A. | Deposit date: | 2020-10-25 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Modifying the resolving cysteine affects the structure and hydrogen peroxide reactivity of peroxiredoxin 2. J.Biol.Chem., 296, 2021
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7KJ1
| human peroxiredoxin 2 - C172S mutant | Descriptor: | Peroxiredoxin-2 | Authors: | Kean, K.M, Karplus, P.A. | Deposit date: | 2020-10-25 | Release date: | 2021-03-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Modifying the resolving cysteine affects the structure and hydrogen peroxide reactivity of peroxiredoxin 2. J.Biol.Chem., 296, 2021
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