8FTY
 
 | | Crystal structure of the carotenoid isomerooxygenase, NinaB | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, CHLORIDE ION, ... | | Authors: | Kiser, P.D, Solano, Y.J. | | Deposit date: | 2023-01-14 | | Release date: | 2024-01-17 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Carotenoid cleavage enzymes evolved convergently to generate the visual chromophore.
Nat.Chem.Biol., 20, 2024
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6QUX
 | | Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 15 | | Descriptor: | (6~{a}~{R},11~{b}~{S})-6~{a}-(1,4-dimethylpiperidin-4-yl)-7,11~{b}-dihydro-6~{H}-indolo[2,3-c]isoquinolin-5-one, 1,2-ETHANEDIOL, GTPase KRas, ... | | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | | Deposit date: | 2019-02-28 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | KRAS Binders Hidden in Nature.
Chemistry, 25, 2019
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3PK2
 | | Artificial Transfer Hydrogenases for the Enantioselective Reduction of Cyclic Imines | | Descriptor: | IRIDIUM (III) ION, Streptavidin, {N-(4-{[2-(amino-kappaN)ethyl]sulfamoyl-kappaN}phenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(chloro)[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienyl]iridium(III) | | Authors: | Schirmer, T, Heinisch, T. | | Deposit date: | 2010-11-11 | | Release date: | 2011-04-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Artificial transfer hydrogenases for the enantioselective reduction of cyclic imines.
Angew.Chem.Int.Ed.Engl., 50, 2011
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6QUW
 | | Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b | | Descriptor: | (3~{a}~{R},8~{b}~{S})-2,2,3~{a},8~{b}-tetramethyl-3,4-dihydro-1~{H}-pyrrolo[2,3-b]indole, GTPase KRas, MAGNESIUM ION, ... | | Authors: | Fischer, G, Kessler, D, Muellauer, B, Wolkerstorfer, B. | | Deposit date: | 2019-02-28 | | Release date: | 2019-07-31 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.242 Å) | | Cite: | KRAS Binders Hidden in Nature.
Chemistry, 25, 2019
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6OJB
 | | Crystal Structure of Aspergillus fumigatus Ega3 complex with galactosamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-2-deoxy-alpha-D-galactopyranose, ... | | Authors: | Bamford, N.C, Howell, P.L. | | Deposit date: | 2019-04-11 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.093 Å) | | Cite: | Ega3 from the fungal pathogenAspergillus fumigatusis an endo-alpha-1,4-galactosaminidase that disrupts microbial biofilms.
J.Biol.Chem., 294, 2019
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3M1X
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4M44
 | | Crystal structure of hemagglutinin of influenza virus B/Yamanashi/166/1998 in complex with avian-like receptor LSTa | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, ... | | Authors: | Ni, F, Kondrashkina, E, Wang, Q. | | Deposit date: | 2013-08-06 | | Release date: | 2013-09-25 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the divergent evolution of influenza B virus hemagglutinin.
Virology, 446, 2013
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4CBX
 | | Crystal structure of Plasmodium berghei actin II | | Descriptor: | ACTIN-2, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | | Authors: | Vahokoski, J, Bhargav, S.P, Desfosses, A, Andreadaki, M, Kumpula, E.P, Ignatev, A, Munico Martinez, S, Lepper, S, Frischknecht, F, Siden-Kiamos, I, Sachse, C, Kursula, I. | | Deposit date: | 2013-10-17 | | Release date: | 2014-04-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Differences Explain Diverse Functions of Plasmodium Actins.
Plos Pathog., 10, 2014
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4OO7
 | | THE 1.55A CRYSTAL STRUCTURE of NAF1 (MINER1): THE REDOX-ACTIVE 2FE-2S PROTEIN | | Descriptor: | CDGSH iron-sulfur domain-containing protein 2, FE2/S2 (INORGANIC) CLUSTER | | Authors: | Tamir, S, Eisenberg-Domovich, Y, Colman, A.R, Stofleth, J.T, Lipper, C.H, Paddock, M.L, Jenning, P.A, Livnah, O, Nechushtai, R. | | Deposit date: | 2014-01-31 | | Release date: | 2014-07-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A point mutation in the [2Fe-2S] cluster binding region of the NAF-1 protein (H114C) dramatically hinders the cluster donor properties.
Acta Crystallogr.,Sect.D, 70, 2014
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3U3H
 | | X-Ray Crystallographic Analysis of D-Xylose Isomerase-Catalyzed Isomerization of (R)-Glyceraldehyde | | Descriptor: | (2R)-propane-1,1,2,3-tetrol, (4R)-2-METHYLPENTANE-2,4-DIOL, FORMIC ACID, ... | | Authors: | Allen, K.N, Silvaggi, N.R, Toteva, M.M, Richard, J.P. | | Deposit date: | 2011-10-05 | | Release date: | 2011-10-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Binding Energy and Catalysis by d-Xylose Isomerase: Kinetic, Product, and X-ray Crystallographic Analysis of Enzyme-Catalyzed Isomerization of (R)-Glyceraldehyde.
Biochemistry, 50, 2011
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3N02
 | | Thaumatic crystals grown in loops/micromounts | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Mathes, I.I. | | Deposit date: | 2010-05-13 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diffraction study of protein crystals grown in cryoloops and micromounts.
J.Appl.Crystallogr., 43, 2010
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3N0B
 | | TM0449 mutant crystals grown in loops/micromounts | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Thymidylate synthase thyX | | Authors: | Mathews, I.I. | | Deposit date: | 2010-05-13 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Diffraction study of protein crystals grown in cryoloops and micromounts.
J.Appl.Crystallogr., 43, 2010
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7LC4
 | | Crystal structure of Pseudomonas aeruginosa PBP3 in complex with gamma-lactam YU253911 | | Descriptor: | 1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | van den Akker, F, Kumar, V. | | Deposit date: | 2021-01-09 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A gamma-lactam siderophore antibiotic effective against multidrug-resistant Pseudomonas aeruginosa, Klebsiella pneumoniae, and Acinetobacter spp.
Eur.J.Med.Chem., 220, 2021
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4OOA
 | | CRYSTAL STRUCTURE of NAF1 (MINER1): H114C THE REDOX-ACTIVE 2FE-2S PROTEIN | | Descriptor: | CDGSH iron-sulfur domain-containing protein 2, FE2/S2 (INORGANIC) CLUSTER | | Authors: | Tamir, S, Eisenberg-Domovich, Y, Conlan, A.R, Stofleth, J.T, Lipper, C.H, Paddock, M.L, Mittler, R, Jennings, P.A, Livnah, O, Nechushtai, R. | | Deposit date: | 2014-01-31 | | Release date: | 2014-07-02 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A point mutation in the [2Fe-2S] cluster binding region of the NAF-1 protein (H114C) dramatically hinders the cluster donor properties.
Acta Crystallogr.,Sect.D, 70, 2014
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4NMN
 | | Aquifex aeolicus replicative helicase (DnaB) complexed with ADP, at 3.3 resolution | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Replicative DNA helicase, ... | | Authors: | Lyubimov, A.Y, Strycharska, M.S, Erzberger, J.P, Berger, J.M. | | Deposit date: | 2013-11-15 | | Release date: | 2014-01-29 | | Method: | X-RAY DIFFRACTION (3.301 Å) | | Cite: | Nucleotide and partner-protein control of bacterial replicative helicase structure and function.
Mol.Cell, 52, 2013
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4P7U
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4HGN
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6LZI
 | | Aquifex aeolicus MutL ATPase domain complexed with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DI(HYDROXYETHYL)ETHER, DNA mismatch repair protein MutL, ... | | Authors: | Fukui, K, Izuhara, K, Yano, T. | | Deposit date: | 2020-02-19 | | Release date: | 2020-07-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.69105685 Å) | | Cite: | A Lynch syndrome-associated mutation at a Bergerat ATP-binding fold destabilizes the structure of the DNA mismatch repair endonuclease MutL.
J.Biol.Chem., 295, 2020
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6LZK
 | | Aquifex aeolicus MutL ATPase domain with K252N mutation | | Descriptor: | DI(HYDROXYETHYL)ETHER, DNA mismatch repair protein MutL, SODIUM ION | | Authors: | Fukui, K, Izuhara, K, Yano, T. | | Deposit date: | 2020-02-19 | | Release date: | 2020-07-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.15949631 Å) | | Cite: | A Lynch syndrome-associated mutation at a Bergerat ATP-binding fold destabilizes the structure of the DNA mismatch repair endonuclease MutL.
J.Biol.Chem., 295, 2020
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4ESA
 | | X-ray structure of carbonmonoxy hemoglobin of Eleginops maclovinus | | Descriptor: | CARBON MONOXIDE, GLYCEROL, Hemoglobin alpha chain, ... | | Authors: | Merlino, A, Vitagliano, L, Mazzarella, L, Vergara, A. | | Deposit date: | 2012-04-23 | | Release date: | 2012-11-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | ATP regulation of the ligand-binding properties in temperate and cold-adapted haemoglobins. X-ray structure and ligand-binding kinetics in the sub-Antarctic fish Eleginops maclovinus.
Mol Biosyst, 8, 2012
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6MKQ
 | | Carbapenemase VCC-1 bound to avibactam | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | Mark, B.L, Vadlamani, G. | | Deposit date: | 2018-09-26 | | Release date: | 2019-01-30 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Basis for the Potent Inhibition of the Emerging Carbapenemase VCC-1 by Avibactam.
Antimicrob. Agents Chemother., 63, 2019
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6MOA
 | | C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor | | Descriptor: | 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole, Bromodomain-containing protein 2, GLYCEROL | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.271 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MO7
 | | N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor | | Descriptor: | Bromodomain-containing protein 2, N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide | | Authors: | Lansdon, E.B, Newby, Z.E.R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MJW
 | | human cGAS catalytic domain bound with the inhibitor G150 | | Descriptor: | 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | | Deposit date: | 2018-09-23 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.405 Å) | | Cite: | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
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6N82
 | | Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02037 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Farnesyl pyrophosphate synthase, ... | | Authors: | Park, J, Schilling, M.A, Berghuis, A.M. | | Deposit date: | 2018-11-28 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chirality-Driven Mode of Binding of alpha-Aminophosphonic Acid-Based Allosteric Inhibitors of the Human Farnesyl Pyrophosphate Synthase (hFPPS).
J.Med.Chem., 62, 2019
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