4PTC
| Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b | Descriptor: | 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.711 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
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7M0S
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7V05
| Complex of Plasmodium falciparum circumsporozoite protein with 850 Fab | Descriptor: | 850 Fab Heavy Chain, 850 Fab Light Chain, Circumsporozoite protein | Authors: | Kucharska, I, Prieto, K, Rubinstein, J.L, Julien, J.P. | Deposit date: | 2022-05-09 | Release date: | 2022-11-23 | Last modified: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | High-density binding to Plasmodium falciparum circumsporozoite protein repeats by inhibitory antibody elicited in mouse with human immunoglobulin repertoire. Plos Pathog., 18, 2022
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6KYE
| The crystal structure of recombinant human adult hemoglobin | Descriptor: | CARBON MONOXIDE, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | Authors: | Kihira, K, Funaki, R, Okamoto, W, Endo, C, Morita, Y, Komatsu, T. | Deposit date: | 2019-09-18 | Release date: | 2020-01-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Genetically engineered haemoglobin wrapped covalently with human serum albumins as an artificial O2carrier. J Mater Chem B, 8, 2020
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5VPI
| Crystal structure of human KRAS G12A mutant in complex with GTP | Descriptor: | GTPase KRas, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | Authors: | Xu, S, Long, B, Boris, G, Ni, S, Kennedy, M.A. | Deposit date: | 2017-05-05 | Release date: | 2017-12-06 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structural insight into the rearrangement of the switch I region in GTP-bound G12A K-Ras. Acta Crystallogr D Struct Biol, 73, 2017
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6C2D
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6C3H
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8GNG
| Crystal structure of human adenosine A2A receptor in complex with istradefylline. | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione, Adenosine receptor A2a, ... | Authors: | Suzuki, M, Saito, J, Miyagi, H, Yasunaga, M. | Deposit date: | 2022-08-23 | Release date: | 2023-03-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | In Vitro Pharmacological Profile of KW-6356, a Novel Adenosine A 2A Receptor Antagonist/Inverse Agonist. Mol.Pharmacol., 103, 2023
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4P90
| Crystal structure of the kinase domain of human PAK1 in complex with compound 15 | Descriptor: | Serine/threonine-protein kinase PAK 1, [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone | Authors: | Ferguson, A.D. | Deposit date: | 2014-04-01 | Release date: | 2014-09-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity. MEDCHEMCOMM, 2014
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5VCY
| CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VD8
| Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue | Descriptor: | 1,2-ETHANEDIOL, 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis of Wee family kinase inhibition by small molecules to be published
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8GSG
| T3R3 form of Human insulin with single Zn | Descriptor: | CHLORIDE ION, Insulin A chain, Insulin B chain, ... | Authors: | Zhu, Z.L. | Deposit date: | 2022-09-06 | Release date: | 2023-03-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | T3R3 insulin with single Zn To Be Published
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5VYG
| Crystal structure of hFA9 EGF repeat with O-glucose trisaccharide | Descriptor: | CALCIUM ION, Coagulation factor IX, alpha-D-xylopyranose-(1-3)-alpha-D-xylopyranose-(1-3)-beta-D-glucopyranose | Authors: | Yu, H.J, Li, H.L. | Deposit date: | 2017-05-25 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | O-Glycosylation modulates the stability of epidermal growth factor-like repeats and thereby regulates Notch trafficking J. Biol. Chem., 292, 2017
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6LAW
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6A4P
| HEWL crystals soaked in 2.5M GuHCl for 40 minutes | Descriptor: | CHLORIDE ION, GUANIDINE, Lysozyme C, ... | Authors: | Tushar, R, Kini, R.M, Koh, C.Y, Hosur, M.V. | Deposit date: | 2018-06-20 | Release date: | 2019-03-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | X-ray crystallographic analysis of time-dependent binding of guanidine hydrochloride to HEWL: First steps during protein unfolding. Int. J. Biol. Macromol., 122, 2019
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5VFN
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6KYQ
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6C8Y
| D30N HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | Authors: | Windsor, I.W, Raines, R.T, Forest, K.T. | Deposit date: | 2018-01-25 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.942 Å) | Cite: | Sub-picomolar Inhibition of HIV-1 Protease with a Boronic Acid. J. Am. Chem. Soc., 140, 2018
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7LES
| Acanthamoeba castellanii CYP51 (AcCYP51)-Imidazole complex | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMIC ACID, IMIDAZOLE, ... | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2021-01-15 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Homodimerization Counteracts the Detrimental Effect of Nitrogenous Heme Ligands on the Enzymatic Activity of Acanthamoeba castellanii CYP51. Biochemistry, 61, 2022
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5VCV
| CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | Authors: | Zhu, J.-Y, Martin, M.P, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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6A9O
| Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis | Descriptor: | 2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid, DIMETHYL SULFOXIDE, Dihydrogen tetrasulfide, ... | Authors: | Manjula, R, Padmanabhan, B. | Deposit date: | 2018-07-14 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis. J.Biomol.Struct.Dyn., 37, 2019
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5VD4
| CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue | Descriptor: | 1,2-ETHANEDIOL, 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural basis of Wee family kinase inhibition by small molecules to be published
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6A7J
| Testerone bound CYP154C4 from Streptomyces sp. ATCC 11861 | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, TESTOSTERONE | Authors: | Lee, C.W, Lee, J.H. | Deposit date: | 2018-07-03 | Release date: | 2019-01-16 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | Characterization of two steroid hydroxylases from different Streptomyces spp. and their ligand-bound and -unbound crystal structures. Febs J., 286, 2019
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6L16
| Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | Descriptor: | 2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine, Serine/threonine-protein kinase pim-1 | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | Deposit date: | 2019-09-27 | Release date: | 2020-05-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model., 60, 2020
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5VDK
| Crystal structure of human WEE2 kinase domain in complex with MK1775 | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, PHOSPHATE ION, Wee1-like protein kinase 2 | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-03 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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