6BJO
 
 | | PICK1 PDZ domain in complex with the small molecule inhibitor BIO124. | | Descriptor: | (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid, PRKCA-binding protein | | Authors: | Marcotte, D.J. | | Deposit date: | 2017-11-06 | | Release date: | 2018-01-10 | | Last modified: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Lock and chop: A novel method for the generation of a PICK1 PDZ domain and piperidine-based inhibitor co-crystal structure.
Protein Sci., 27, 2018
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6BII
 | | Crystal Structure of Pyrococcus yayanosii Glyoxylate Hydroxypyruvate Reductase in complex with NADP and malonate (re-refinement of 5AOW) | | Descriptor: | GLYCEROL, Glyoxylate reductase, MALONATE ION, ... | | Authors: | Lassalle, L, Shabalin, I.G, Girard, E, Minor, W. | | Deposit date: | 2017-11-02 | | Release date: | 2018-01-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New insights into the mechanism of substrates trafficking in Glyoxylate/Hydroxypyruvate reductases.
Sci Rep, 6, 2016
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6BJN
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1WV1
 | | Crystallographic studies on acyl ureas, a new class of inhibitors of glycogenphosphorylase. Broad specificity of the allosteric site | | Descriptor: | 5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-METHYLPHENOXY]PENTANOIC ACID, Glycogen phosphorylase, muscle form, ... | | Authors: | Oikonomakos, N.G, Kosmopoulou, M.N, Chrysina, E.D, Leonidas, D.D, Klabunde, T, Wendt, K.U, Defossa, E. | | Deposit date: | 2004-12-10 | | Release date: | 2005-12-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystallographic studies on acyl ureas, a new class of glycogen phosphorylase inhibitors, as potential antidiabetic drugs
Protein Sci., 14, 2005
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6BN0
 | | Avirulence protein 4 (Avr4) from Cladosporium fulvum bound to the hexasaccharide of chitin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Race-specific elicitor A4 | | Authors: | Hurlburt, N.K, Fisher, A.J. | | Deposit date: | 2017-11-15 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of the Cladosporium fulvum Avr4 effector in complex with (GlcNAc)6 reveals the ligand-binding mechanism and uncouples its intrinsic function from recognition by the Cf-4 resistance protein.
PLoS Pathog., 14, 2018
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8SC3
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8SC4
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5TX5
 | | Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | | Descriptor: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Campobasso, N, Ward, P, Thrope, J. | | Deposit date: | 2016-11-15 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.
J. Med. Chem., 60, 2017
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8SC1
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8SC2
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8SC6
 | | Human OCT1 bound to thiamine in inward-open conformation | | Descriptor: | 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, Solute carrier family 22 member 1 | | Authors: | Zeng, Y.C, Sobti, M, Stewart, A.G. | | Deposit date: | 2023-04-04 | | Release date: | 2023-10-18 | | Last modified: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Structural basis of promiscuous substrate transport by Organic Cation Transporter 1.
Nat Commun, 14, 2023
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5U10
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6C2I
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5U0V
 | | E. coli dihydropteroate synthase complexed with 6-methylamino-5-nitrosoisocytosine | | Descriptor: | 2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one, ACETIC ACID, Dihydropteroate synthase, ... | | Authors: | Peat, T.S, Dennis, M.L, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5UFJ
 | | Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT Compound 6 | | Descriptor: | 5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | | Deposit date: | 2017-01-04 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
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5U2M
 | | Crystal structure of human NAMPT with A-1293201 | | Descriptor: | N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | | Deposit date: | 2016-11-30 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
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6BTN
 | | BMP1 complexed with a reverse hydroxymate - compound 1 | | Descriptor: | (3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide, 1,2-ETHANEDIOL, Bone morphogenetic protein 1, ... | | Authors: | Gampe, R, Shewchuk, L. | | Deposit date: | 2017-12-07 | | Release date: | 2018-08-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Reverse Hydroxamate Inhibitors of Bone Morphogenetic Protein 1.
ACS Med Chem Lett, 9, 2018
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8R5H
 | | Ubiquitin ligation to neosubstrate by a cullin-RING E3 ligase & Cdc34: NEDD8-CUL2-RBX1-ELOB/C-VHL-MZ1 with trapped UBE2R2~donor UB-BRD4 BD2 | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 5-azanylpentan-2-one, Bromodomain-containing protein 4, ... | | Authors: | Liwocha, J, Prabu, J.R, Kleiger, G, Schulman, B.A. | | Deposit date: | 2023-11-16 | | Release date: | 2024-02-21 | | Last modified: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Cullin-RING ligases employ geometrically optimized catalytic partners for substrate targeting.
Mol.Cell, 84, 2024
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1WKP
 | | Flowering locus t (ft) from arabidopsis thaliana | | Descriptor: | FLOWERING LOCUS T protein, SULFATE ION | | Authors: | Miller, D, Banfield, M.J, Winter, V.J, Brady, R.L. | | Deposit date: | 2004-06-01 | | Release date: | 2005-06-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A divergent external loop confers antagonistic activity on floral regulators FT and TFL1.
Embo J., 25, 2006
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5TZM
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8R3F
 | | C-terminal Rel-homology Domain of NFAT1 | | Descriptor: | (4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-amine, Nuclear factor of activated T-cells, cytoplasmic 2 | | Authors: | Zak, K.M, Boettcher, J. | | Deposit date: | 2023-11-08 | | Release date: | 2024-03-06 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Ligandability assessment of the C-terminal Rel-homology domain of NFAT1.
Arch Pharm, 357, 2024
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5U77
 | | Crystal structure of ORP8 PH domain | | Descriptor: | FORMIC ACID, N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfopropan-1-aminium, Oxysterol-binding protein-related protein 8 | | Authors: | Ghai, R, Yang, H. | | Deposit date: | 2016-12-11 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.157 Å) | | Cite: | ORP5 and ORP8 bind phosphatidylinositol-4, 5-biphosphate (PtdIns(4,5)P 2) and regulate its level at the plasma membrane.
Nat Commun, 8, 2017
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1WUY
 | | Crystallographic studies on acyl ureas, a new class of inhibitors of glycogen phosphorylase. Broad specificity of the allosteric site | | Descriptor: | 4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]BUTANOIC ACID, Glycogen phosphorylase, muscle form, ... | | Authors: | Oikonomakos, N.G, Kosmopoulou, M.N, Chrysina, E.D, Leonidas, D.D, Klabunde, T, Wendt, K.U, Defossa, E. | | Deposit date: | 2004-12-09 | | Release date: | 2005-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Crystallographic studies on acyl ureas, a new class of glycogen phosphorylase inhibitors, as potential antidiabetic drugs
Protein Sci., 14, 2005
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6BNK
 | | Crystal structure of TCR-MHC-like molecule | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Le Nours, J, Rossjohn, J. | | Deposit date: | 2017-11-16 | | Release date: | 2018-04-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Dual Modifications of alpha-Galactosylceramide Synergize to Promote Activation of Human Invariant Natural Killer T Cells and Stimulate Anti-tumor Immunity.
Cell Chem Biol, 25, 2018
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5TUU
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