6W07
 
 | | Bruton's tyrosine kinase in complex with compound 1 | | Descriptor: | DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK, ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2020-02-29 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020
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6BR2
 | | Structure of RORgt in complex with a novel isoquinoline inverse agonist. | | Descriptor: | (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma | | Authors: | Skene, R.J, Hoffman, I. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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5DRB
 | | Crystal structure of WNK1 in complex with WNK463 | | Descriptor: | N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide, Serine/threonine-protein kinase WNK1 | | Authors: | Kohls, D, Xie, X. | | Deposit date: | 2015-09-15 | | Release date: | 2016-09-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Small-molecule WNK inhibition regulates cardiovascular and renal function.
Nat.Chem.Biol., 12, 2016
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4F9M
 | | Crystal structure of the PPARgamma-LBD complexed with a cercosporamide derivative modulator | | Descriptor: | (9aS)-8-acetyl-N-[(2-ethyl-4-fluoronaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide, Peroxisome proliferator-activated receptor gamma, peptide from Nuclear receptor coactivator 1 | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2012-05-19 | | Release date: | 2012-08-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Synthesis and biological evaluation of novel (-)-cercosporamide derivatives as potent selective PPARg modulators
Eur.J.Med.Chem., 54, 2012
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3CSG
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3CSB
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8D4Z
 | | Crystal structure of USP7 in complex with allosteric inhibitor FX1-3763 | | Descriptor: | 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Bell, J.A. | | Deposit date: | 2022-06-03 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Novel USP7 inhibitors demonstrate potent anti-cancer activity in models of AML, synergy with BCL2 inhibition, and a differentiated mechanism of action
To Be Published
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5Y50
 | | Crystal structure of eukaryotic MATE transporter AtDTX14 | | Descriptor: | Protein DETOXIFICATION 14 | | Authors: | Miyauchi, H, Kusakizako, T, Nishizawa, T, Ishitani, R, Nureki, O. | | Deposit date: | 2017-08-06 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for xenobiotic extrusion by eukaryotic MATE transporter
Nat Commun, 8, 2017
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6IOL
 | | Cryo-EM structure of multidrug efflux pump MexAB-OprM (60 degree state) | | Descriptor: | Multidrug resistance protein MexA, Multidrug resistance protein MexB, Outer membrane protein OprM | | Authors: | Tsutsumi, K, Yonehara, R, Nakagawa, A, Yamashita, E. | | Deposit date: | 2018-10-30 | | Release date: | 2019-04-03 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.76 Å) | | Cite: | Structures of the wild-type MexAB-OprM tripartite pump reveal its complex formation and drug efflux mechanism.
Nat Commun, 10, 2019
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2JBZ
 | | Crystal structure of the Streptomyces coelicolor holo-[Acyl-carrier-protein] Synthase (AcpS) in complex with coenzyme A at 1.6 A | | Descriptor: | COENZYME A, HOLO-[ACYL-CARRIER-PROTEIN] SYNTHASE, MAGNESIUM ION, ... | | Authors: | Dall'Aglio, P, Arthur, C, Law, C.K.E, Crump, M.P, Crosby, J, Hadfield, A.T. | | Deposit date: | 2006-12-15 | | Release date: | 2007-01-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity.
Biochemistry, 50, 2011
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2KEQ
 | | Solution structure of DnaE intein from Nostoc punctiforme | | Descriptor: | DNA polymerase III alpha subunit, Nucleic acid binding OB-fold tRNA/helicase-type | | Authors: | Oeemig, J.S, Aranko, A.S, Djupsj, J.B, Iwai, H. | | Deposit date: | 2009-02-02 | | Release date: | 2009-05-19 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of DnaE intein from Nostoc punctiforme: structural basis for the design of a new split intein suitable for site-specific chemical modification.
Febs Lett., 583, 2009
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7BV9
 | | The NMR structure of the BEN domain from human NAC1 | | Descriptor: | Nucleus accumbens-associated protein 1 | | Authors: | Nagata, T, Kobayashi, N, Nakayama, N, Obayashi, E, Urano, T. | | Deposit date: | 2020-04-09 | | Release date: | 2021-02-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Nucleus Accumbens-Associated Protein 1 Binds DNA Directly through the BEN Domain in a Sequence-Specific Manner.
Biomedicines, 8, 2020
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1V19
 | | 2-KETO-3-DEOXYGLUCONATE KINASE FROM THERMUS THERMOPHILUS | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-KETO-3-DEOXYGLUCONATE KINASE | | Authors: | Tahirov, T.H, Inagaki, E. | | Deposit date: | 2004-04-12 | | Release date: | 2004-04-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of Thermus Thermophilus 2-Keto-3-Deoxygluconate Kinase: Evidence for Recognition of an Open Chain Substrate
J.Mol.Biol., 340, 2004
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1V1A
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1V1S
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1V1B
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6IG8
 | | Crystal structure of CSF-1R kinase domain with a small molecular inhibitor, JTE-952 | | Descriptor: | (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Doi, S, Adachi, T. | | Deposit date: | 2018-09-25 | | Release date: | 2019-08-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a novel azetidine scaffold for colony stimulating factor-1 receptor (CSF-1R) Type II inhibitors by the use of docking models.
Bioorg.Med.Chem.Lett., 29, 2019
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1AA9
 | | HUMAN C-HA-RAS(1-171)(DOT)GDP, NMR, MINIMIZED AVERAGE STRUCTURE | | Descriptor: | C-HA-RAS, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Ito, Y, Yamasaki, Y, Muto, Y, Kawai, G, Nishimura, S, Miyazawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 1997-01-27 | | Release date: | 1997-07-29 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Regional polysterism in the GTP-bound form of the human c-Ha-Ras protein.
Biochemistry, 36, 1997
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2RPA
 | | The solution structure of N-terminal domain of microtubule severing enzyme | | Descriptor: | Katanin p60 ATPase-containing subunit A1 | | Authors: | Iwaya, N, Kuwahara, Y, Unzai, S, Nagata, T, Tomii, K, Goda, N, Tochio, H, Shirakawa, M, Hiroaki, H. | | Deposit date: | 2008-05-13 | | Release date: | 2009-05-26 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | A common substrate recognition mode conserved between katanin P60 and VPS4 governs microtubule severing and membrane skeleton reorganization
J.Biol.Chem., 285, 2010
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3GOI
 | | Human glucokinase in complex with a synthetic activator | | Descriptor: | 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide, Glucokinase, alpha-D-glucopyranose | | Authors: | Kamata, K, Mitsuya, M. | | Deposit date: | 2009-03-19 | | Release date: | 2009-04-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Discovery of novel 3,6-disubstituted 2-pyridinecarboxamide derivatives as GK activators
Bioorg.Med.Chem.Lett., 19, 2009
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7EM6
 | | Crystal structure of the PI5P4Kbeta N203D-ITP complex | | Descriptor: | INOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Authors: | Senda, M, Senda, T. | | Deposit date: | 2021-04-13 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity.
Structure, 30, 2022
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7EM7
 | | Crystal structure of the PI5P4Kbeta N203D-XTP complex | | Descriptor: | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Authors: | Senda, M, Senda, T. | | Deposit date: | 2021-04-13 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity.
Structure, 30, 2022
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7EM5
 | | Crystal structure of the PI5P4Kbeta F205L-XTP complex | | Descriptor: | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Authors: | Senda, M, Senda, T. | | Deposit date: | 2021-04-13 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity.
Structure, 30, 2022
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7EM1
 | | Crystal structure of the PI5P4Kbeta-ITP complex | | Descriptor: | INOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Authors: | Senda, M, Senda, T. | | Deposit date: | 2021-04-13 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity.
Structure, 30, 2022
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7EM3
 | | Crystal structure of the PI5P4Kbeta-2a-ATP complex | | Descriptor: | Phosphatidylinositol 5-phosphate 4-kinase type-2 beta, [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Authors: | Senda, M, Senda, T. | | Deposit date: | 2021-04-13 | | Release date: | 2022-03-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The GTP responsiveness of PI5P4K beta evolved from a compromised trade-off between activity and specificity.
Structure, 30, 2022
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