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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7TPO
 | | Selenium-incorporated nitrogenase Fe-protein (Av2-Se) from A. vinelandii (1 mM KSeCN) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Fe4-Se4 cluster, IRON/SULFUR CLUSTER, ... | | Authors: | Buscagan, T.M, Kaiser, J.T, Rees, D.C. | | Deposit date: | 2022-01-25 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Selenocyanate derived Se-incorporation into the Nitrogenase Fe protein cluster.
Elife, 11, 2022
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5V8K
 | | Homodimeric reaction center of H. modesticaldum | | Descriptor: | 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL, 4,4'-Diaponeurosporene, 8(1)-OH-Chlorophyll aF, ... | | Authors: | Gisriel, C, Sarrou, I, Ferlez, B, Golbeck, J, Redding, K.E, Fromme, R. | | Deposit date: | 2017-03-22 | | Release date: | 2017-09-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of a symmetric photosynthetic reaction center-photosystem.
Science, 357, 2017
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8OYY
 | | De novo designed soluble GPCR-like fold GLF_32 | | Descriptor: | CHLORIDE ION, De novo designed soluble GPCR-like protein, POTASSIUM ION | | Authors: | Pacesa, M, Correia, B.E. | | Deposit date: | 2023-05-05 | | Release date: | 2023-10-18 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Computational design of soluble and functional membrane protein analogues.
Nature, 631, 2024
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7TQK
 | | Selenium-incorporated nitrogenase Fe protein (Av2-Se) from A. vinelandii (1 mM KSeCN) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Fe4-Se4 cluster, IRON/SULFUR CLUSTER, ... | | Authors: | Buscagan, T.M, Kaiser, J.T, Rees, D.C. | | Deposit date: | 2022-01-26 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Selenocyanate derived Se-incorporation into the Nitrogenase Fe protein cluster.
Elife, 11, 2022
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5VC8
 | | Crystal structure of the WHSC1 PWWP1 domain | | Descriptor: | DNA (5'-D(P*CP*TP*(DN))-3'), Histone-lysine N-methyltransferase NSD2, UNKNOWN ATOM OR ION, ... | | Authors: | Qin, S, Tempel, W, Dong, A, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-03-31 | | Release date: | 2017-06-28 | | Last modified: | 2021-08-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Histone and DNA binding ability studies of the NSD subfamily of PWWP domains.
Biochem.Biophys.Res.Commun., 569, 2021
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8OXY
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7TSA
 | | Structure of rat neuronal nitric oxide synthase R349A/H692F mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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6MFN
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5F4E
 | | Crystal structure of the human sperm Izumo1 and egg Juno complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | Authors: | Aydin, H, Sultana, A, Lee, J.E. | | Deposit date: | 2015-12-03 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular architecture of the human sperm IZUMO1 and egg JUNO fertilization complex.
Nature, 534, 2016
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7TSL
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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5L4H
 | | X-ray structure of the 2-22' locally-closed mutant of GLIC in complex with 5-(2-BROMO-ETHYL)-5-ETHYL-PYRIMIDINE-2,4,6-TRIONE (brominated barbiturate) | | Descriptor: | 5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione, CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Fourati, Z, Ruza, R.R, Delarue, M. | | Deposit date: | 2016-05-25 | | Release date: | 2016-12-21 | | Last modified: | 2017-02-15 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Barbiturates Bind in the GLIC Ion Channel Pore and Cause Inhibition by Stabilizing a Closed State.
J. Biol. Chem., 292, 2017
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5VB5
 | | X-ray co-structure of nuclear receptor ROR-gammat Ligand Binding Domain with an inverse agonist and SRC2 peptide | | Descriptor: | N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide, Nuclear receptor ROR-gamma, SRC2 chimera, ... | | Authors: | Li, X. | | Deposit date: | 2017-03-28 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.226 Å) | | Cite: | Structural studies unravel the active conformation of apo ROR gamma t nuclear receptor and a common inverse agonism of two diverse classes of ROR gamma t inhibitors.
J. Biol. Chem., 292, 2017
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5F4V
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6MEF
 | | Crystal structure of broadly neutralizing antibody AR3C | | Descriptor: | antibody AR3C Heavy Chain, antibody AR3C Light Chain | | Authors: | Flyak, A.I, Bjorkman, P.J. | | Deposit date: | 2018-09-06 | | Release date: | 2018-11-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | HCV Broadly Neutralizing Antibodies Use a CDRH3 Disulfide Motif to Recognize an E2 Glycoprotein Site that Can Be Targeted for Vaccine Design.
Cell Host Microbe, 24, 2018
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7TQH
 | | Selenium-incorporated nitrogenase Fe protein (Av2-Se) from A. vinelandii (11 mM KSeCN) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Fe4-Se4 cluster, IRON/SULFUR CLUSTER, ... | | Authors: | Buscagan, T.M, Kaiser, J.T, Rees, D.C. | | Deposit date: | 2022-01-26 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Selenocyanate derived Se-incorporation into the Nitrogenase Fe protein cluster.
Elife, 11, 2022
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7PSE
 | | Crystal Structure of a Class D Carbapenemase_K73ALY Complexed with Oxacillin | | Descriptor: | (2R,4S)-5,5-dimethyl-2-[(1R)-1-{[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]amino}-2-oxoethyl]-1,3-thiazolidine-4-carb oxylic acid, 1-BUTANOL, Beta-lactamase, ... | | Authors: | Zhou, Q, He, Y, Jin, Y. | | Deposit date: | 2021-09-23 | | Release date: | 2022-10-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Acs Cent.Sci., 2023
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7TS4
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine | | Descriptor: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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8ONC
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5L59
 | | Plexin A1 full extracellular region, domains 1 to 10, to 6 angstrom, spacegroup P2(1) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Plexin-A1, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Janssen, B.J.C, Kong, Y, Malinauskas, T, Vangoor, V.R, Coles, C.H, Kaufmann, R, Ni, T, Gilbert, R.J.C, Padilla-Parra, S, Pasterkamp, R.J, Jones, E.Y. | | Deposit date: | 2016-05-28 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (6 Å) | | Cite: | Structural Basis for Plexin Activation and Regulation.
Neuron, 91, 2016
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6MES
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7TS7
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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5VAL
 | | BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide | | Descriptor: | N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
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5F5J
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7TSC
 | | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine | | Descriptor: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7959 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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