5L0N
 
 | | PKG I's Carboxyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with RP-cGMP | | Descriptor: | 1,2-ETHANEDIOL, 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one, CALCIUM ION, ... | | Authors: | Campbell, J.C, Sankaran, B, Kim, C.W. | | Deposit date: | 2016-07-27 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.285 Å) | | Cite: | Structure of PKG I CNB-B bound to RP-cGMP
To Be Published
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8D8C
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7QDE
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8D5S
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8D7S
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8D8B
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5L2I
 | | The X-ray co-crystal structure of human CDK6 and Palbociclib. | | Descriptor: | 6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE, Cyclin-dependent kinase 6 | | Authors: | Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. | | Deposit date: | 2016-08-01 | | Release date: | 2016-08-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance.
Mol.Cancer Ther., 15, 2016
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5HLQ
 | | X-ray crystal structure of met F43H/H64A sperm whale myoglobin | | Descriptor: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Yuan, H. | | Deposit date: | 2016-01-15 | | Release date: | 2016-05-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Regulating the nitrite reductase activity of myoglobin by redesigning the heme active center
Nitric Oxide, 57, 2016
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5LAR
 | | Crystal structure of p38 alpha MAPK14 in complex with VPC00628 | | Descriptor: | 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Petersen, L.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel p38alpha MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library
Medchemcomm, 7, 2016
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8RUS
 | | Hen egg-white lysozyme (HEWL) structure from EuXFEL FXE, multi-hit Droplet-on-Demand (DoD) injection, 9.3 keV photon energy, space group P432121 | | Descriptor: | ACETATE ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Perrett, S, van Thor, J.J. | | Deposit date: | 2024-01-31 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Kilohertz droplet-on-demand serial femtosecond crystallography at the European XFEL station FXE.
Struct Dyn., 11, 2024
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7QJL
 | | Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | ACETATE ION, BROMIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Snee, M, Levy, C, Katariya, M. | | Deposit date: | 2021-12-16 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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5HS1
 | | Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) complexed with Voriconazole | | Descriptor: | Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE, Voriconazole | | Authors: | Sabherwal, M, Sagatova, A, Keniya, M.V, Wilson, R.K, Tyndall, J.D.A, Monk, B.C. | | Deposit date: | 2016-01-24 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 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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5HT9
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5HUM
 | | The crystal structure of neuraminidase from A/Sichuan/26221/2014 influenza virus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, neuraminidase | | Authors: | Yang, H, Carney, P.J, Guo, Z, Chang, J.C, Stevens, J. | | Deposit date: | 2016-01-27 | | Release date: | 2016-04-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular Characterizations of Surface Proteins Hemagglutinin and Neuraminidase from Recent H5Nx Avian Influenza Viruses.
J.Virol., 90, 2016
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7QKE
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant) | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid C26-monooxygenase, ethyl 1-(cyclohexylmethyl)-5-pyridin-4-yl-indole-2-carboxylate | | Authors: | Snee, M, Tunnicliffe, R, Leys, D, Levy, C, Katariya, M. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7QUX
 | | Crystal structure of P7C8 bound to CK2alpha | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMIC ACID, Casein kinase II subunit alpha, ... | | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2022-01-19 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface.
Chem.Commun.(Camb.), 58, 2022
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5HVP
 | | CRYSTALLOGRAPHIC ANALYSIS OF A COMPLEX BETWEEN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AND ACETYL-PEPSTATIN AT 2.0-ANGSTROMS RESOLUTION | | Descriptor: | ACETYL-*PEPSTATIN, CHLORIDE ION, HIV-1 PROTEASE | | Authors: | Fitzgerald, P.M.D, Mckeever, B.M, Vanmiddlesworth, J.F, Springer, J.P. | | Deposit date: | 1990-04-30 | | Release date: | 1991-10-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution.
J.Biol.Chem., 265, 1990
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5KKS
 | | ROCK 1 bound to azaindole thiazole inhibitor | | Descriptor: | 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide, Rho-associated protein kinase 1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2016-06-22 | | Release date: | 2017-06-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | ROCK inhibitors 3: Design, synthesis and structure-activity relationships of 7-azaindole-based Rho kinase (ROCK) inhibitors
Bioorg.Med.Chem.Lett., 2018
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5KL7
 | | Wilms Tumor Protein (WT1) ZnF2-4Q369R in complex with carboxylated DNA | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*GP*CP*GP*TP*GP*GP*GP*(1CC)P*GP*T)-3'), DNA (5'-D(*TP*AP*(5CM)P*GP*CP*CP*CP*AP*CP*GP*C)-3'), ... | | Authors: | Hashimoto, H, Cheng, X. | | Deposit date: | 2016-06-23 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.579 Å) | | Cite: | Denys-Drash syndrome associated WT1 glutamine 369 mutants have altered sequence-preferences and altered responses to epigenetic modifications.
Nucleic Acids Res., 44, 2016
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5LA5
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5HTE
 | | Recombinant bovine beta-lactoglobulin variant L1A/I2S (sBlgB#2) | | Descriptor: | Beta-lactoglobulin | | Authors: | Loch, J.I, Bonarek, P, Tworzydlo, M, Polit, A, Hawro, B, Lach, A, Ludwin, E, Lewinski, K. | | Deposit date: | 2016-01-26 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Engineered beta-Lactoglobulin Produced in E. coli: Purification, Biophysical and Structural Characterisation.
Mol Biotechnol., 58, 2016
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5HTZ
 | | BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide | | Descriptor: | (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1 | | Authors: | Orth, P. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease.
J. Med. Chem., 59, 2016
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7QNN
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant) | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid C26-monooxygenase, ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate | | Authors: | Snee, M, Tunnicliffe, R, Leys, D, Levy, C, Katariya, M. | | Deposit date: | 2021-12-21 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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5KKE
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5KKK
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