6FRQ
| Structure of tetragonal Hen Egg-White Lysozyme co-crystallized in presence of 100 mM Tb-Xo4 and 100 mM Potassium sodium tartrate tetrahydrate. | Descriptor: | CHLORIDE ION, Lysozyme C, TERBIUM(III) ION | Authors: | Engilberge, S, Riobe, F, Di Pietro, S, Wagner, T, Shima, S, Girard, E, Dumont, E, Maury, O. | Deposit date: | 2018-02-16 | Release date: | 2018-10-03 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Unveiling the Binding Modes of the Crystallophore, a Terbium-based Nucleating and Phasing Molecular Agent for Protein Crystallography. Chemistry, 24, 2018
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6FRX
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5V54
| Crystal structure of 5-HT1B receptor in complex with methiothepin | Descriptor: | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine, 5-hydroxytryptamine receptor 1B,OB-1 fused 5-HT1b receptor,5-hydroxytryptamine receptor 1B | Authors: | Yin, W.C, Zhou, X.E, Yang, D, de Waal, P, Wang, M.T, Dai, A, Cai, X, Huang, C.Y, Liu, P, Yin, Y, Liu, B, Caffrey, M, Melcher, K, Xu, Y, Wang, M.W, Xu, H.E, Jiang, Y. | Deposit date: | 2017-03-13 | Release date: | 2018-02-07 | Method: | X-RAY DIFFRACTION (3.9 Å) | Cite: | A common antagonistic mechanism for class A GPCRs revealed by the structure of the human 5-HT1B serotonin receptor bound to an antagonist Cell Discov, 2018
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6FXB
| Bovine beta-lactoglobulin variant A at pH 4.0 | Descriptor: | DI(HYDROXYETHYL)ETHER, Major allergen beta-lactoglobulin, NITRATE ION | Authors: | Khan, S, Ipsen, R, Almdal, K, Svensson, B, Harris, P. | Deposit date: | 2018-03-08 | Release date: | 2018-05-23 | Last modified: | 2019-02-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Revealing the Dimeric Crystal and Solution Structure of beta-Lactoglobulin at pH 4 and Its pH and Salt Dependent Monomer-Dimer Equilibrium. Biomacromolecules, 19, 2018
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5V61
| Phospho-ERK2 bound to bivalent inhibitor SBP2 | Descriptor: | 2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid, 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, GLYCEROL, ... | Authors: | Lechtenberg, B.C, Riedl, S.J. | Deposit date: | 2017-03-15 | Release date: | 2017-07-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Guided Strategy for the Development of Potent Bivalent ERK Inhibitors. ACS Med Chem Lett, 8, 2017
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6SLG
| HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | Authors: | Breed, J, Phillips, C. | Deposit date: | 2019-08-19 | Release date: | 2019-11-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem., 62, 2019
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5V71
| KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder | Descriptor: | 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Westover, K, Lu, J. | Deposit date: | 2017-03-17 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.228 Å) | Cite: | KRAS G12C Drug Development: Discrimination between Switch II Pocket Configurations Using Hydrogen/Deuterium-Exchange Mass Spectrometry. Structure, 25, 2017
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4NZI
| Crystal structure of murine neuroglobin mutant V140W | Descriptor: | Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | Authors: | Avella, G, Savino, C, Vallone, B. | Deposit date: | 2013-12-12 | Release date: | 2014-06-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Engineering the internal cavity of neuroglobin demonstrates the role of the haem-sliding mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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4ZM8
| Crystal Structure of Sialostatin L | Descriptor: | Putative secreted cystatin | Authors: | Andersen, J.F, Kosyfakis, M. | Deposit date: | 2015-05-02 | Release date: | 2015-06-17 | Method: | X-RAY DIFFRACTION (2.6762 Å) | Cite: | The crystal structures of two salivary cystatins from the tick Ixodes scapularis and the effect of these inhibitors on the establishment of Borrelia burgdorferi infection in a murine model. Mol. Microbiol., 77, 2010
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4ZML
| Crystal structure of human P-cadherin (ss-dimer) | Descriptor: | CALCIUM ION, CHLORIDE ION, Cadherin-3, ... | Authors: | Caaveiro, J.M.M, Kudo, S, Tsumoto, K. | Deposit date: | 2015-05-04 | Release date: | 2016-09-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Adhesive Dimerization of Human P-Cadherin Catalyzed by a Chaperone-like Mechanism Structure, 24, 2016
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4ZMV
| Crystal structure of human P-cadherin (ss-X-dimer pocket I) | Descriptor: | CALCIUM ION, Cadherin-3, GLYCEROL, ... | Authors: | Caaveiro, J.M.M, Kudo, S, Tsumoto, K. | Deposit date: | 2015-05-04 | Release date: | 2016-09-07 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Adhesive Dimerization of Human P-Cadherin Catalyzed by a Chaperone-like Mechanism Structure, 24, 2016
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5VBM
| Crystal Structure of Small Molecule Disulfide 2C07 Bound to K-Ras Cys Light M72C GDP | Descriptor: | 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Gentile, D.R, Jenkins, M.L, Moss, S.M, Burke, J.E, Shokat, K.M. | Deposit date: | 2017-03-29 | Release date: | 2017-10-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Ras Binder Induces a Modified Switch-II Pocket in GTP and GDP States. Cell Chem Biol, 24, 2017
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7QPW
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4ZE1
| Saccharomyces cerevisiae CYP51 Y140F mutant complexed with posaconazole in the active site | Descriptor: | Lanosterol 14-alpha demethylase, POSACONAZOLE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sagatova, A, Keniya, M.V, Wilson, R, Tyndall, J.D.A, Monk, B.C. | Deposit date: | 2015-04-20 | Release date: | 2016-03-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase. Sci Rep, 6, 2016
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5VC3
| CRYSTAL STRUCTURE OF HUMAN WEE1 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, CHLORIDE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-03-30 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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4O1Y
| Crystal structure of Porcine Pancreatic Phospholipase A2 in complex with 1-Naphthaleneacetic acid | Descriptor: | CALCIUM ION, NAPHTHALEN-1-YL-ACETIC ACID, Phospholipase A2, ... | Authors: | Dileep, K.V, Remya, C, Tintu, I, Mandal, P.K, Karthe, P, Haridas, M, Sadasivan, C. | Deposit date: | 2013-12-16 | Release date: | 2014-01-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of Porcine Pancreatic Phospholipase A2 in complex with 1-Naphthaleneacetic acid To be published
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4O2R
| Structure of Mus musculus Rheb G63V mutant bound to GDP | Descriptor: | GTP-binding protein Rheb, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | Authors: | Mazhab-Jafari, M.T, Marshall, C.B, Ho, J, Ishiyama, N, Stambolic, V, Ikura, M. | Deposit date: | 2013-12-17 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-guided mutation of the conserved G3-box glycine in Rheb generates a constitutively activated regulator of mammalian target of rapamycin (mTOR). J.Biol.Chem., 289, 2014
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5V4Y
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-09510 | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, Protease | Authors: | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | Deposit date: | 2017-03-11 | Release date: | 2017-09-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | GRL-09510, a Unique P2-Crown-Tetrahydrofuranylurethane -Containing HIV-1 Protease Inhibitor, Maintains Its Favorable Antiviral Activity against Highly-Drug-Resistant HIV-1 Variants in vitro. Sci Rep, 7, 2017
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6G4Z
| Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f | Descriptor: | 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14 | Authors: | Leonardo-Silvestre, H, McEwan, P.A, Hymowitz, S.G. | Deposit date: | 2018-03-28 | Release date: | 2018-07-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Scaffold-Hopping Approach To Discover Potent, Selective, and Efficacious Inhibitors of NF-kappa B Inducing Kinase. J. Med. Chem., 61, 2018
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4O0V
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7QPY
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6FYO
| X-RAY STRUCTURE OF CLK1-KD(148-484)/Cpd-2 AT 2.32A | Descriptor: | 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK1, SULFATE ION | Authors: | Kallen, J. | Deposit date: | 2018-03-12 | Release date: | 2018-07-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome. ChemMedChem, 13, 2018
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6G5Y
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5UNP
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6G62
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