6XQR
 
 | | OXA-48 bound by Compound 2.2 | | Descriptor: | Beta-lactamase, CHLORIDE ION, [1,1'-biphenyl]-4,4'-disulfonic acid | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2020-07-10 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Acs Infect Dis., 7, 2021
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7BBP
 | | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with H4K5acK8ac | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Histone H4, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-18 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Crystal Structure of the second bromodomain of Pleckstrin homology domain interacting protein (PHIP) in complex with H4K5acK8ac
To Be Published
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6FWO
 | | Structure of an E336Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-1,2-anhydro-mannose hydrolyzed by enzyme | | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2018-03-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
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8R55
 | | Bacillus subtilis MutS2-collided disome complex (collided 70S) | | Descriptor: | 16S rRNA (1533-MER), 23S RNA (2887-MER), 30S ribosomal protein S10, ... | | Authors: | Park, E, Mackens-Kiani, T, Berhane, R, Esser, H, Erdenebat, C, Burroughs, A.M, Berninghausen, O, Aravind, L, Beckmann, R, Green, R, Buskirk, A.R. | | Deposit date: | 2023-11-16 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (3.57 Å) | | Cite: | B. subtilis MutS2 splits stalled ribosomes into subunits without mRNA cleavage.
Embo J., 43, 2024
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6Z9O
 | | Structure of [NiFeSe] hydrogenase G491S variant from Desulfovibrio vulgaris Hildenborough pressurized with Oxygen gas - structure G491A-O2-ld | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, FE (II) ION, GLYCEROL, ... | | Authors: | Zacarias, S, Temporao, A, Carpentier, P, van der Linden, P, Pereira, I.A.C, Matias, P.M. | | Deposit date: | 2020-06-04 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Exploring the gas access routes in a [NiFeSe] hydrogenase using crystals pressurized with krypton and oxygen.
J.Biol.Inorg.Chem., 25, 2020
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8R4U
 | | Structure of salt-inducible kinase 3 with inhibitors | | Descriptor: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, SULFATE ION, Serine/threonine-protein kinase SIK3, ... | | Authors: | Kack, H, Oster, L. | | Deposit date: | 2023-11-14 | | Release date: | 2024-03-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.416 Å) | | Cite: | The structures of salt-inducible kinase 3 in complex with inhibitors reveal determinants for binding and selectivity.
J.Biol.Chem., 300, 2024
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6LPL
 | | A2AR crystallized in EROCOC17+4, SS-ROX at 100 K | | Descriptor: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | Authors: | Ihara, K, Hato, M, Nakane, T, Yamashita, K, Kimura-Someya, T, Hosaka, T, Ishizuka-Katsura, Y, Tanaka, R, Tanaka, T, Sugahara, M, Hirata, K, Yamamoto, M, Nureki, O, Tono, K, Nango, E, Iwata, S, Shirouzu, M. | | Deposit date: | 2020-01-11 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Isoprenoid-chained lipid EROCOC 17+4 : a new matrix for membrane protein crystallization and a crystal delivery medium in serial femtosecond crystallography.
Sci Rep, 10, 2020
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6X3W
 | | Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus phenobarbital | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione, ... | | Authors: | Kim, J.J, Gharpure, A, Teng, J, Zhuang, Y, Howard, R.J, Zhu, S, Noviello, C.M, Walsh, R.M, Lindahl, E, Hibbs, R.E. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-09 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Shared structural mechanisms of general anaesthetics and benzodiazepines.
Nature, 585, 2020
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6G1F
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6BXY
 | | Menin in complex with MI-1481 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-1-{[(2S)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Borkin, D, Klossowski, S, Pollock, J, Linhares, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2017-12-19 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.
J.Med.Chem., 61, 2018
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6NJE
 | | Crystal structure of the motor domain of human kinesin family member 22 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, Kinesin-like protein KIF22, ... | | Authors: | Walker, B.C, Zhu, H, Tempel, W, Arrowsmith, C.H, Edwards, A.M, Park, H, Cochran, J.C, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-01-03 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the motor domain of human kinesin family member 22
To Be Published
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6WQE
 | | Solution Structure of the IWP-051-bound H-NOX from Shewanella woodyi in the Fe(II)CO ligation state | | Descriptor: | 5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol, CARBON MONOXIDE, Heme NO binding domain protein, ... | | Authors: | Chen, C.Y, Lee, W, Montfort, W.R. | | Deposit date: | 2020-04-28 | | Release date: | 2020-07-22 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution structures of the Shewanella woodyi H-NOX protein in the presence and absence of soluble guanylyl cyclase stimulator IWP-051.
Protein Sci., 30, 2021
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4A9O
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5 ethyl-3-methyl-4-phenyl-1, 2-oxazole | | Descriptor: | 1,2-ETHANEDIOL, 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE, BROMODOMAIN CONTAINING 2, ... | | Authors: | Chung, C.W, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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6ZFA
 | | Structure of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with GlcIFG, alpha-1,2-mannobiose and hexatungstotellurate(VI) TEW | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, 6-tungstotellurate(VI), ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-16 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6FWJ
 | | Structure of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with alpha-Glc-1,3-(1,2-anhydro-carba-mannosamine) and alpha-1,2-mannobiose | | Descriptor: | (1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, ACETATE ION, Glycosyl hydrolase family 71, ... | | Authors: | Sobala, L.F, Speciale, G, Hakki, Z, Fernandes, P.Z, Raich, L, Rojas-Cervellera, V, Bennet, A, Thompson, A.J, Bernardo-Seisdedos, G, Millet, O, Zhu, S, Lu, D, Sollogoub, M, Rovira, C, Jimenez-Barbero, J, Davies, G.J, Williams, S.J. | | Deposit date: | 2018-03-06 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | An Epoxide Intermediate in Glycosidase Catalysis.
Acs Cent.Sci., 6, 2020
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1IHI
 | | Crystal Structure of Human Type III 3-alpha-Hydroxysteroid Dehydrogenase/Bile Acid Binding Protein (AKR1C2) Complexed with NADP+ and Ursodeoxycholate | | Descriptor: | 3-ALPHA-HYDROXYSTEROID DEHYDROGENASE, ISO-URSODEOXYCHOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jin, Y, Stayrook, S.E, Albert, R.H, Palackal, N.T, Penning, T.M, Lewis, M. | | Deposit date: | 2001-04-19 | | Release date: | 2001-10-03 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of human type III 3alpha-hydroxysteroid dehydrogenase/bile acid binding protein complexed with NADP(+) and ursodeoxycholate.
Biochemistry, 40, 2001
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5AOK
 | | Structure of the p53 cancer mutant Y220C with bound small molecule PhiKan7099 | | Descriptor: | 5-[2-cyclopropyl-5-(1H-pyrrol-1-yl)-1,3-oxazol-4-yl]-1H-1,2,3,4-tetrazole, CELLULAR TUMOR ANTIGEN P53, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Joerger, A.C. | | Deposit date: | 2015-09-10 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
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5AOM
 | | Structure of the p53 cancer mutant Y220C with bound small molecule PhiKan883 | | Descriptor: | CELLULAR TUMOR ANTIGEN P53, GLYCEROL, N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide, ... | | Authors: | Joerger, A.C, Boeckler, F.M, Wilcken, R. | | Deposit date: | 2015-09-10 | | Release date: | 2015-12-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant P53.
Structure, 23, 2015
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6Z8J
 | | Structure of [NiFeSe] hydrogenase from Desulfovibrio vulgaris hildenborough pressurized with Oxygen gas - structure wtO2 | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, FE (II) ION, ... | | Authors: | Zacarias, S, Temporao, A, Carpentier, P, van der Linden, P, Pereira, I.A.C, Matias, P.M. | | Deposit date: | 2020-06-02 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Exploring the gas access routes in a [NiFeSe] hydrogenase using crystals pressurized with krypton and oxygen.
J.Biol.Inorg.Chem., 25, 2020
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6ZET
 | | Crystal structure of proteinase K nanocrystals by electron diffraction with a 20 micrometre C2 condenser aperture | | Descriptor: | CALCIUM ION, Proteinase K | | Authors: | Evans, G, Zhang, P, Beale, E.V, Waterman, D.G. | | Deposit date: | 2020-06-16 | | Release date: | 2020-10-14 | | Last modified: | 2024-02-14 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.701 Å) | | Cite: | A Workflow for Protein Structure Determination From Thin Crystal Lamella by Micro-Electron Diffraction.
Front Mol Biosci, 7, 2020
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6ZEV
 | | Crystal structure of proteinase K lamellae by electron diffraction with a 20 micrometre C2 condenser aperture | | Descriptor: | CALCIUM ION, Proteinase K | | Authors: | Evans, G, Zhang, P, Beale, E.V, Waterman, D.G. | | Deposit date: | 2020-06-16 | | Release date: | 2020-10-14 | | Last modified: | 2024-02-14 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.4 Å) | | Cite: | A Workflow for Protein Structure Determination From Thin Crystal Lamella by Micro-Electron Diffraction.
Front Mol Biosci, 7, 2020
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4AGN
 | | Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5116 | | Descriptor: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | | Deposit date: | 2012-01-30 | | Release date: | 2012-03-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53.
J.Am.Chem.Soc., 134, 2012
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6ZFN
 | | Structure of an inactive E404Q variant of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with 1-methyl alpha-1,2-mannobiose | | Descriptor: | Glycoprotein endo-alpha-1,2-mannosidase, SULFATE ION, alpha-D-mannopyranose-(1-2)-methyl alpha-D-mannopyranoside | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6Z8O
 | | Structure of [NiFeSe] hydrogenase G491A variant from Desulfovibrio vulgaris Hildenborough pressurized with Krypton gas - structure G491A-Kr | | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, FE (II) ION, ... | | Authors: | Zacarias, S, Temporao, A, Carpentier, P, van der Linden, P, Pereira, I.A.C, Matias, P.M. | | Deposit date: | 2020-06-02 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Exploring the gas access routes in a [NiFeSe] hydrogenase using crystals pressurized with krypton and oxygen.
J.Biol.Inorg.Chem., 25, 2020
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6N3J
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