5HBE
 
 | | CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
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3CBI
 | | Crystal structure of the ternary complex of phospholipase A2 with ajmaline and anisic acid at 3.1 A resolution | | Descriptor: | 4-METHOXYBENZOIC ACID, AJMALINE, Phospholipase A2 VRV-PL-VIIIa | | Authors: | Kumar, S, Vikram, G, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2008-02-22 | | Release date: | 2008-03-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Crystal structure of the ternary complex of phospholipase A2 with ajmaline and anisic acid at 3.1 A resolution
To be Published
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7B8E
 | | Torpedo californica acetylcholinesterase complexed with Ca+2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(2-ethoxyethoxy)ethoxy]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Silman, I, Shnyrov, V.L, Ashani, Y, Roth, E, Nicolas, A, Sussman, J.L. | | Deposit date: | 2020-12-12 | | Release date: | 2021-03-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Torpedo californica acetylcholinesterase is stabilized by binding of a divalent metal ion to a novel and versatile 4D motif.
Protein Sci., 30, 2021
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6TA3
 | | Human kinesin-5 motor domain in the GSK-1 state bound to microtubules (Conformation 1) | | Descriptor: | 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Pena, A, Sweeney, A, Cook, A.D, Moores, C.A, Topf, M. | | Deposit date: | 2019-10-29 | | Release date: | 2020-04-22 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of Microtubule-Trapped Human Kinesin-5 and Its Mechanism of Inhibition Revealed Using Cryoelectron Microscopy.
Structure, 28, 2020
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5U5R
 | | Crystal Structure and X-ray Diffraction Data Collection of Importin-alpha from Mus musculus Complexed with a PMS2 NLS Peptide | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Importin subunit alpha-1, Mismatch repair endonuclease PMS2 | | Authors: | Barros, A.C, Takeda, A.A, Dreyer, T.R, Velazquez-Campoy, A, Kobe, B, Fontes, M.R. | | Deposit date: | 2016-12-07 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | DNA mismatch repair proteins MLH1 and PMS2 can be imported to the nucleus by a classical nuclear import pathway.
Biochimie, 146, 2018
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4MT8
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5HD7
 | | Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | | Descriptor: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | | Deposit date: | 2016-01-04 | | Release date: | 2016-02-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
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4MTG
 | | Structural Basis for Ca2+ Selectivity of a Voltage-gated Calcium Channel | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein | | Authors: | Tang, L, Gamal El-Din, T.M, Payandeh, J, Martinez, G.Q, Heard, T.M, Scheuer, T, Zheng, N, Catterall, W.A. | | Deposit date: | 2013-09-19 | | Release date: | 2013-11-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.296 Å) | | Cite: | Structural basis for Ca2+ selectivity of a voltage-gated calcium channel.
Nature, 505, 2014
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4MVU
 | | Structural Basis for Ca2+ Selectivity of a Voltage-gated Calcium Channel | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein | | Authors: | Tang, L, Gamal El-Din, T.M, Payandeh, J, Martinez, G.Q, Heard, T.M, Scheuer, T, Zheng, N, Catterall, W.A. | | Deposit date: | 2013-09-24 | | Release date: | 2013-11-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.198 Å) | | Cite: | Structural basis for Ca2+ selectivity of a voltage-gated calcium channel.
Nature, 505, 2014
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4MW8
 | | Structural Basis for Ca2+ Selectivity of a Voltage-gated Calcium Channel | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein | | Authors: | Tang, L, Gamal El-Din, T.M, Payandeh, J, Martinez, G.Q, Heard, T.M, Scheuer, T, Zheng, N, Catterall, W.A. | | Deposit date: | 2013-09-24 | | Release date: | 2013-11-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.256 Å) | | Cite: | Structural basis for Ca2+ selectivity of a voltage-gated calcium channel.
Nature, 505, 2014
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2RBC
 | | Crystal structure of a putative ribokinase from Agrobacterium tumefaciens | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Cuff, M.E, Xu, X, Zheng, H, Edwards, A.M, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2007-09-18 | | Release date: | 2007-11-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of a putative ribokinase from Agrobacterium tumefaciens.
TO BE PUBLISHED
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4MK2
 | | 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile bound to influenza 2009 pH1N1 endonuclease | | Descriptor: | 1,2-ETHANEDIOL, 3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile, MANGANESE (II) ION, ... | | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | | Deposit date: | 2013-09-04 | | Release date: | 2013-09-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystallographic fragment screening and structure-based optimization yields a new class of influenza endonuclease inhibitors.
Acs Chem.Biol., 8, 2013
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3KOG
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4MP0
 | | Structure of a second nuclear PP1 Holoenzyme, crystal form 2 | | Descriptor: | GLYCEROL, MANGANESE (II) ION, PHOSPHATE ION, ... | | Authors: | Choy, M.S, Hieke, M, Peti, W, Page, R. | | Deposit date: | 2013-09-12 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1003 Å) | | Cite: | Understanding the antagonism of retinoblastoma protein dephosphorylation by PNUTS provides insights into the PP1 regulatory code.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6TTF
 | | PKM2 in complex with Compound 5 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-hydroxynaphthalene-1-sulfonamide, Pyruvate kinase PKM | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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7C4O
 | | Solution structure of the Orange domain from human protein HES1 | | Descriptor: | Transcription factor HES-1 | | Authors: | Fan, J.S, Nayak, A, Swaminathan, K. | | Deposit date: | 2020-05-18 | | Release date: | 2021-05-19 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Induction of Transcriptional Inhibitor Hairy and Enhancer of Split Homolog-1 and the Related Repression of Tumor-Suppressor Thioredoxin-Interacting Protein Are Important Components of Cell-Transformation Program Imposed by Oncogenic Kinase Nucleophosmin-Anaplastic Lymphoma Kinase.
Am J Pathol, 2022
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6HVW
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with 43 | | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-[(4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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5DIU
 | | The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid | | Authors: | Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F. | | Deposit date: | 2015-09-01 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
J.Med.Chem., 59, 2016
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6TLA
 | | CRYSTAL STRUCTURE OF LECTIN-LIKE OX-LDL RECEPTOR 1 (C 1 2 1) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Oxidized low-density lipoprotein receptor 1 | | Authors: | Nar, H, Fiegen, D, Schnapp, G. | | Deposit date: | 2019-12-02 | | Release date: | 2020-07-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | A small-molecule inhibitor of lectin-like oxidized LDL receptor-1 acts by stabilizing an inactive receptor tetramer state
Commun Chem, 2020
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5DFP
 | | Crystal structure of PAK1 in complex with an inhibitor compound FRAX1036 | | Descriptor: | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, DIMETHYL SULFOXIDE, Serine/threonine-protein kinase PAK 1 | | Authors: | Maksimoska, J, Marmorstein, R, Wang, W. | | Deposit date: | 2015-08-27 | | Release date: | 2016-01-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Acs Med.Chem.Lett., 6, 2015
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6TPX
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4MUM
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3FMD
 | | Crystal Structure of Human Haspin with an Isoquinoline ligand | | Descriptor: | 1,2-ETHANEDIOL, N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE, NICKEL (II) ION, ... | | Authors: | Filippakopoulos, P, Eswaran, J, Keates, T, Burgess-Brown, N, Fedorov, O, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-12-21 | | Release date: | 2008-12-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Human Haspin with an Isoquinoline ligand
To be Published
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6TQ2
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4MV9
 | | Crystal Structure of Biotin Carboxylase from Haemophilus influenzae in Complex with Bicarbonate | | Descriptor: | 1,2-ETHANEDIOL, BICARBONATE ION, Biotin carboxylase | | Authors: | Broussard, T.C, Pakhomova, S, Neau, D.B, Champion, T.S, Bonnot, R.J, Waldrop, G.L. | | Deposit date: | 2013-09-23 | | Release date: | 2015-01-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structural Analysis of Substrate, Reaction Intermediate, and Product Binding in Haemophilus influenzae Biotin Carboxylase.
Biochemistry, 54, 2015
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