6A1G
| Crystal structure of human DYRK1A in complex with compound 32 | Descriptor: | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Authors: | Baba, D, Hanzawa, H. | Deposit date: | 2018-06-07 | Release date: | 2018-10-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of DS42450411 as a potent orally active hepcidin production inhibitor: Design and optimization of novel 4-aminopyrimidine derivatives. Bioorg. Med. Chem. Lett., 28, 2018
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4NSG
| Carboplatin binding to HEWL in NaBr crystallisation conditions studied at an X-ray wavelength of 1.5418A | Descriptor: | ACETATE ION, BROMIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Levy, C, Schreurs, A.M.M, Helliwell, J.R. | Deposit date: | 2013-11-28 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carboplatin binding to histidine. Acta Crystallogr F Struct Biol Commun, 70, 2014
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6KX3
| Crystal structure of RhoA protein with covalent inhibitor DC-Rhoin | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Transforming protein RhoA, prop-2-enyl (3R)-1,1-bis(oxidanylidene)-2,3-dihydro-1-benzothiophene-3-carboxylate | Authors: | Zhang, H, Luo, C. | Deposit date: | 2019-09-09 | Release date: | 2020-08-19 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | Covalent Inhibitors Allosterically Block the Activation of Rho Family Proteins and Suppress Cancer Cell Invasion. Adv Sci, 7, 2020
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7UFC
| Human CYP3A4 bound to an inhibitor | Descriptor: | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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5ZS3
| Small heat shock protein from M. marinum:Form-1 | Descriptor: | CHLORIDE ION, GLY-ARG-LEU-LEU-PRO, Molecular chaperone (Small heat shock protein), ... | Authors: | Bhandari, S, Suguna, K. | Deposit date: | 2018-04-27 | Release date: | 2019-01-30 | Last modified: | 2019-04-17 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Dodecameric structure of a small heat shock protein from Mycobacterium marinum M. Proteins, 87, 2019
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7CRE
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7UFB
| CYP3A4 bound to an inhibitor | Descriptor: | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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6KUY
| Crystal structure of the alpha2A adrenergic receptor in complex with a partial agonist | Descriptor: | (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole, Alpha2A adrenergic receptor, DI(HYDROXYETHYL)ETHER | Authors: | Qu, L, Zhou, Q.T, Wu, D, Zhao, S.W. | Deposit date: | 2019-09-02 | Release date: | 2019-12-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structures of the alpha2A adrenergic receptor in complex with a partial agonist To Be Published
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5ZS6
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6E8M
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8GCH
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7MP3
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8GMV
| Crystal structure of lysozyme | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | Nam, K.H. | Deposit date: | 2022-08-22 | Release date: | 2022-09-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of lysozyme To Be Published
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7UKZ
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8GMW
| Crystal structure of lysozyme | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION | Authors: | Nam, K.H. | Deposit date: | 2022-08-22 | Release date: | 2022-09-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal structure of lysozyme To Be Published
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4NZ2
| Crystal structure of CYP2C9 in complex with an inhibitor | Descriptor: | (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide, Cytochrome P450 2C9, GLYCEROL, ... | Authors: | Branden, G, Sjogren, T, Xue, Y. | Deposit date: | 2013-12-11 | Release date: | 2014-08-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-based ligand design to overcome CYP inhibition in drug discovery projects. Drug Discov Today, 19, 2014
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5V3J
| mouseZFP568-ZnF1-10 in complex with DNA | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (26-MER), MAGNESIUM ION, ... | Authors: | Patel, A, Cheng, X. | Deposit date: | 2017-03-07 | Release date: | 2018-03-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.064 Å) | Cite: | DNA Conformation Induces Adaptable Binding by Tandem Zinc Finger Proteins. Cell, 173, 2018
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7V18
| Factor XIa in Complex with Compound 3f | Descriptor: | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.732 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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5ZVP
| Aspergillus fumigatus Rho1 F25N | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Rho GTPase Rho1, ... | Authors: | Wei, W.F, Van Aalten, D.M.F. | Deposit date: | 2018-05-12 | Release date: | 2019-05-15 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Aspergillus fumigateurs Rho1 F25N To Be Published
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7V14
| Factor XIa in Complex with Compound 2h | Descriptor: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Cedervall, P, Milligan, C.M. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.697 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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6L1A
| Crystal Structure of P450BM3 with N-enanthoyl-L-prolyl-L-phenylalanine | Descriptor: | (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | Authors: | Shoji, O, Yonemura, K. | Deposit date: | 2019-09-28 | Release date: | 2020-09-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.84 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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6KZT
| Crystal structure of cytochrome P450mel 107F1 with biaryl coupling reactivity | Descriptor: | Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hou, X.D, Rao, Y.J, Icyishaka, P, Li, C.X, Lou, J.L. | Deposit date: | 2019-09-25 | Release date: | 2020-09-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Crystallization and X-ray analysis of cytochrome P450mel 107F1 with biaryl coupling reactivity To Be Published
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4PRQ
| CRYSTAL STRUCTURE OF HEN EGG-WHITE LYSOZYME IN COMPLEX WITH SCLX4 AT 1.72 A RESOLUTION | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid, HEXAETHYLENE GLYCOL, ... | Authors: | McGovern, R.E, McCarthy, A.A, Crowley, P.B. | Deposit date: | 2014-03-06 | Release date: | 2014-09-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Protein assembly mediated by sulfonatocalix[4]arene. Chem.Commun.(Camb.), 50, 2014
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7V13
| Factor XIa in Complex with Compound 2g | Descriptor: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.589 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V17
| Factor XIa in Complex with Compound 2k | Descriptor: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | Authors: | Shaffer, P.L, Milligan, C.M, Cedervall, P. | Deposit date: | 2022-05-11 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.522 Å) | Cite: | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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