6AUD
| PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine | Descriptor: | 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M, Ultsch, M. | Deposit date: | 2017-08-31 | Release date: | 2017-11-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.015 Å) | Cite: | Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles. ACS Med Chem Lett, 8, 2017
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6B2P
| Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | Descriptor: | 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknB | Authors: | Zuccola, H.J. | Deposit date: | 2017-09-20 | Release date: | 2018-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions. ACS Med Chem Lett, 8, 2017
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4WTY
| Structure of the PTP-like myo-inositol phosphatase from Selenomonas ruminantium in complex with myo-inositol-(1,3,4,5)-tetrakisphosphate | Descriptor: | CHLORIDE ION, GLYCEROL, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, ... | Authors: | Bruder, L.M, Mosimann, S.C. | Deposit date: | 2014-10-30 | Release date: | 2015-11-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of the PTP-like phytase from Selenomonas ruminantium in complex with myo-inositol-(1,3,4,5)-tetrakisphosphate To Be Published
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4WU3
| Structure of the PTP-like myo-inositol phosphatase from Mitsuokella multacida in complex with myo-inositol-(1,3,4,5)-tetrakisphosphate | Descriptor: | GLYCEROL, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, MYO-INOSITOL PHOSPHOHYDROLASE, ... | Authors: | Bruder, L.M, Mosimann, S.C. | Deposit date: | 2014-10-30 | Release date: | 2015-12-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the PTP-like phytase from Selenomonas ruminantium in complex with myo-inositol-(1,3,4,5)-tetrakisphosphate To Be Published
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6B38
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5TB6
| Structure of bromodomain of CREBBP with a pyrazolo[4,3-c]pyridin fragment | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, CREB-binding protein | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | Deposit date: | 2016-09-11 | Release date: | 2016-10-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett, 7, 2016
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4WFM
| Structure of the complete bacterial SRP Alu domain | Descriptor: | Bacillus subtilis small cytoplasmic RNA (scRNA),RNA, COBALT HEXAMMINE(III), MAGNESIUM ION | Authors: | Kempf, G, Wild, K, Sinning, I. | Deposit date: | 2014-09-15 | Release date: | 2014-10-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure of the complete bacterial SRP Alu domain. Nucleic Acids Res., 42, 2014
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5TCA
| Complement Factor D inhibited with JH3 | Descriptor: | 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Complement factor D | Authors: | Stuckey, J.A. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors. ACS Med Chem Lett, 7, 2016
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4HMT
| Crystal structure of PhzG from Pseudomonas fluorescens 2-79 in complex with hexahydrophenazine-1,6-dicarboxylic acid | Descriptor: | (1R,5aS,6R)-1,2,5,5a,6,7-hexahydrophenazine-1,6-dicarboxylic acid, FLAVIN MONONUCLEOTIDE, Phenazine biosynthesis protein phzG, ... | Authors: | Xu, N.N, Ahuja, E.G, Blankenfeldt, W. | Deposit date: | 2012-10-18 | Release date: | 2013-08-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Trapped intermediates in crystals of the FMN-dependent oxidase PhzG provide insight into the final steps of phenazine biosynthesis Acta Crystallogr.,Sect.D, 69, 2013
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4WVG
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6BDS
| Schistosoma mansoni (Blood Fluke) Sulfotransferase/CIDD-0000204 (Compound 11f) Complex | Descriptor: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol, ADENOSINE-3'-5'-DIPHOSPHATE, Sulfotransferase oxamniquine resistance protein | Authors: | Taylor, A.B. | Deposit date: | 2017-10-24 | Release date: | 2018-10-03 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents. ACS Med Chem Lett, 9, 2018
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4WZ7
| Crystal structure of mitochondrial NADH:ubiquinone oxidoreductase from Yarrowia lipolytica. | Descriptor: | 39-kDa subunit, FE2/S2 (INORGANIC) CLUSTER, IRON/SULFUR CLUSTER, ... | Authors: | Wirth, C, Zickermann, V, Brandt, U, Hunte, C. | Deposit date: | 2014-11-18 | Release date: | 2015-03-25 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural biology. Mechanistic insight from the crystal structure of mitochondrial complex I. Science, 347, 2015
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4X4I
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4X5U
| X-ray crystal structure of CagL at pH 4.2 | Descriptor: | Cag pathogenicity island protein (Cag18) | Authors: | Sundberg, E.J, Bonsor, D.A, Diederichs, K. | Deposit date: | 2014-12-05 | Release date: | 2015-04-08 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Integrin Engagement by the Helical RGD Motif of the Helicobacter pylori CagL Protein Is Regulated by pH-induced Displacement of a Neighboring Helix. J.Biol.Chem., 290, 2015
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4HMX
| Crystal structure of PhzG from Burkholderia lata 383 in complex with tetrahydrophenazine-1-carboxylic acid | Descriptor: | (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid, FLAVIN MONONUCLEOTIDE, Pyridoxamine 5'-phosphate oxidase | Authors: | Xu, N.N, Ahuja, E.G, Blankenfeldt, W. | Deposit date: | 2012-10-18 | Release date: | 2013-08-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Trapped intermediates in crystals of the FMN-dependent oxidase PhzG provide insight into the final steps of phenazine biosynthesis Acta Crystallogr.,Sect.D, 69, 2013
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5TER
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile (JLJ651), a Non-nucleoside Inhibitor | Descriptor: | 5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2016-09-22 | Release date: | 2017-01-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents. ACS Med Chem Lett, 7, 2016
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6AYD
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4I43
| Crystal structure of Prp8:Aar2 complex | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | Authors: | Galej, W.P, Oubridge, C, Newman, A.J, Nagai, K. | Deposit date: | 2012-11-27 | Release date: | 2013-01-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of Prp8 reveals active site cavity of the spliceosome. Nature, 493, 2013
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6B4D
| Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative. | Descriptor: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | Deposit date: | 2017-09-26 | Release date: | 2018-02-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.196 Å) | Cite: | Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors. ACS Med Chem Lett, 8, 2017
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6BDQ
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5TQG
| Factor VIIa in complex with the inhibitor (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione | Descriptor: | (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione, CALCIUM ION, Factor VIIa (Heavy Chain), ... | Authors: | Wei, A. | Deposit date: | 2016-10-24 | Release date: | 2017-02-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors. ACS Med Chem Lett, 8, 2017
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6B1K
| Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a) | Descriptor: | 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, GLYCEROL, Macrophage migration inhibitory factor, ... | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-18 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett, 8, 2017
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6B5A
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6OD6
| Structure of BACE-1 in complex with Ligand 13 | Descriptor: | Beta-secretase 1, GLYCEROL, N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | Authors: | Shaffer, P.L. | Deposit date: | 2019-03-26 | Release date: | 2019-09-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Evaluation of a Series of beta-Secretase 1 Inhibitors Containing Novel Heteroaryl-Fused-Piperazine Amidine Warheads. Acs Med.Chem.Lett., 10, 2019
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4GZ8
| Mouse Semaphorin 3A, domains Sema-PSI-IG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | Authors: | Janssen, B.J.C, Malinauskas, T, Siebold, C, Jones, E.Y. | Deposit date: | 2012-09-06 | Release date: | 2012-10-17 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Neuropilins lock secreted semaphorins onto plexins in a ternary signaling complex. Nat.Struct.Mol.Biol., 19, 2012
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