8BLX
 
 | | Engineered Fructosyl Peptide Oxidase - X02A mutant | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl Peptide Oxidase mutant (X02A), ... | | Authors: | Estiri, H, Bhattacharya, S, Rodriguez-Buitrago, J.A, Parisini, E. | | Deposit date: | 2022-11-10 | | Release date: | 2023-11-22 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Tailoring FPOX enzymes for enhanced stability and expanded substrate recognition.
Sci Rep, 13, 2023
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7S10
 | | Crystal Structure of ascorbate peroxidase triple mutant: S160M, L203M, Q204M | | Descriptor: | L-ascorbate peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Poulos, T.L, Kim, J, Murarka, V. | | Deposit date: | 2021-08-31 | | Release date: | 2022-09-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.40000689 Å) | | Cite: | Computational analysis of the tryptophan cation radical energetics in peroxidase Compound I.
J.Biol.Inorg.Chem., 27, 2022
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6UBQ
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7NPY
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 6-benzyl-N2-methyl-N4-((1S,2S)-2-methylcyclopropyl)pyridine-2,4-dicarboxamide | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}2-methyl-~{N}4-[(1~{S},2~{S})-2-methylcyclopropyl]-6-(phenylmethyl)pyridine-2,4-dicarboxamide | | Authors: | Chung, C. | | Deposit date: | 2021-02-28 | | Release date: | 2021-07-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Identification of a Series of N -Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins.
J.Med.Chem., 64, 2021
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6OKQ
 | | Crystal structure of the SF12 Fab | | Descriptor: | SF12 Fab Heavy Chain,SF12 Fab Heavy Chain, SF12 Fab Light Chain,SF12 Fab Light Chain | | Authors: | Barnes, C.O, Bjorkman, P.J. | | Deposit date: | 2019-04-14 | | Release date: | 2019-06-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Broad and Potent Neutralizing Antibodies Recognize the Silent Face of the HIV Envelope.
Immunity, 50, 2019
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8OJI
 | | Galectin-3 in complex with Methyl 2,6-anhydro-3-deoxy-3-S-(b-D-galactopyranosyl)-3-thio-D-glycero-L-altro-heptonate | | Descriptor: | 1-thio-beta-D-galactopyranose, CHLORIDE ION, Galectin-3, ... | | Authors: | Tsagkarakou, A.S, Leonidas, D.D. | | Deposit date: | 2023-03-24 | | Release date: | 2023-09-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Strong Binding of C -Glycosylic1,2-Thiodisaccharides to Galectin-3─Enthalpy-Driven Affinity Enhancement by Water-Mediated Hydrogen Bonds.
J.Med.Chem., 66, 2023
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6L50
 | | Crystal structure of Zika NS2B-NS3 protease with compound 16 | | Descriptor: | 2-sulfanylidene-1,3-thiazolidin-4-one, NS3 protease, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-10-21 | | Release date: | 2020-07-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification and structural characterization of small molecule fragments targeting Zika virus NS2B-NS3 protease.
Antiviral Res., 175, 2020
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8BJY
 | | Engineered Fructosyl Peptide Oxidase - X02B mutant | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl Peptide Oxidase mutant (X02B), GLYCEROL | | Authors: | Estiri, H, Bhattacharya, S, Rodriguez-Buitrago, J.A, Parisini, E. | | Deposit date: | 2022-11-08 | | Release date: | 2023-11-22 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.475 Å) | | Cite: | Tailoring FPOX enzymes for enhanced stability and expanded substrate recognition.
Sci Rep, 13, 2023
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7RWP
 | | Crystal Structure of BPTF bromodomain in complex with 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one | | Descriptor: | 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | | Authors: | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-20 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
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8BNB
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8BOS
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7RUI
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844 | | Descriptor: | Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide | | Authors: | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | Deposit date: | 2021-08-17 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844
To Be Published
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8BP5
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8OME
 | | Crystal structure of hKHK-A in complex with compound-4 | | Descriptor: | Ketohexokinase, compound | | Authors: | Ebenhoch, R, Pautsch, A. | | Deposit date: | 2023-03-31 | | Release date: | 2023-09-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design.
Acta Crystallogr D Struct Biol, 79, 2023
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5ZWS
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8BO8
 | | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor P17 | | Descriptor: | (2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Motlova, L, Barinka, C, Benesova, M. | | Deposit date: | 2022-11-15 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor P17
To Be Published
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8BLZ
 | | Engineered Fructosyl Peptide Oxidase - D02 mutant | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl Peptide Oxidase mutant (D02), GLYCEROL, ... | | Authors: | Estiri, H, Bhattacharya, S, Rodriguez-Buitrago, J.A, Parisini, E. | | Deposit date: | 2022-11-10 | | Release date: | 2023-11-22 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Tailoring FPOX enzymes for enhanced stability and expanded substrate recognition.
Sci Rep, 13, 2023
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7N6E
 | | TCR peptide HLA-A2 complex | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, Spike protein S1, ... | | Authors: | Chaurasia, P, Rossjohn, J, Petersen, J. | | Deposit date: | 2021-06-08 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis of biased T cell receptor recognition of an immunodominant HLA-A2 epitope of the SARS-CoV-2 spike protein.
J.Biol.Chem., 297, 2021
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7RV6
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6O5G
 | | Calmodulin in complex with isomalbrancheamide D | | Descriptor: | (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7 ,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ... | | Authors: | Beyett, T.S, Fraley, A.E, Tesmer, J.J.G. | | Deposit date: | 2019-03-02 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
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8OK8
 | | Variant Surface Glycoprotein VSG615 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Variant surface glycoprotein 615, ... | | Authors: | Zeelen, J.P, Stebbins, C.E, Chandra, M. | | Deposit date: | 2023-03-27 | | Release date: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.22 Å) | | Cite: | A structural classification of the variant surface glycoproteins of the African trypanosomey.
Plos Negl Trop Dis, 17, 2023
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7NQ0
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8BQ7
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6UCW
 | | Multi-conformer model of Apo Ketosteroid Isomerase from Pseudomonas Putida (pKSI) at 250 K | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Steroid Delta-isomerase | | Authors: | Yabukarski, F, Herschlag, D, Biel, J.T, Fraser, J.S. | | Deposit date: | 2019-09-17 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8OK5
 | | Variant Surface Glycoprotein VSG11 monomer with iodine | | Descriptor: | IODIDE ION, Variant surface glycoprotein, alpha-D-glucopyranose, ... | | Authors: | Zeelen, J.P, Stebbins, C.E, Aresta-Branco, F. | | Deposit date: | 2023-03-27 | | Release date: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | A structural classification of the variant surface glycoproteins of the African trypanosomey.
Plos Negl Trop Dis, 17, 2023
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