8VFO
 
 | | Crystal Structure of L117G Variant of D-Dopachrome Tautomerase (D-DT) | | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8VFW
 | | Crystal Structure of V113N D-Dopachrome Tautomerase (D-DT) | | Descriptor: | CITRIC ACID, D-dopachrome decarboxylase | | Authors: | Parkins, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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9FAY
 | | Gcase in complex with small molecule inhibitor 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 67, 2024
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8WJ1
 | | cryo-EM structure of human haemoglobin in oxy form | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, OXYGEN MOLECULE, ... | | Authors: | Takahashi, K, Lee, Y, Fago, A, Bautista, N.M, Kawamoto, A, Kurisu, G, Storz, J, Nishizawa, T, Tame, J.R.H. | | Deposit date: | 2023-09-25 | | Release date: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (2.27 Å) | | Cite: | The unique allosteric property of crocodilian haemoglobin elucidated by cryo-EM.
Nat Commun, 15, 2024
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6U0W
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS K133M at cryogenic temperature | | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | | Authors: | Jeliazkov, J.R, Robinson, A.C, Berger, J.M, Garcia-Moreno E, B, Gray, J.G. | | Deposit date: | 2019-08-15 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Toward the computational design of protein crystals with improved resolution.
Acta Crystallogr D Struct Biol, 75, 2019
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8VG8
 | | Crystal Structure of T115A Variant of D-Dopachrome Tautomerase (D-DT) Bound to 4CPPC | | Descriptor: | 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid, D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-23 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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3UYX
 | | Crystal structures of globular head of 2009 pandemic H1N1 hemagglutinin | | Descriptor: | Hemagglutinin, NITRATE ION | | Authors: | Xuan, C.L, Shi, Y, Qi, J.X, Xiao, H.X, Gao, G.F. | | Deposit date: | 2011-12-06 | | Release date: | 2012-10-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural vaccinology: structure-based design of influenza A virus hemagglutinin subtype-specific subunit vaccines
Protein Cell, 2, 2011
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8X6R
 | | KRasG12C in complex with inhibitor | | Descriptor: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2023-11-21 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors.
Bioorg.Med.Chem., 98, 2023
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8WY7
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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9BE0
 | | GC-centric NF-kappaB RelA binding DNA | | Descriptor: | ACETATE ION, DNA (5'-D(*CP*GP*GP*GP*AP*AP*GP*TP*TP*CP*CP*GP*CP*GP*GP*AP*AP*CP*TP*TP*CP*CP*CP*G)-3'), ZINC ION | | Authors: | Biswas, T, Shahabi, S, Tsodikov, O.V, Ghosh, G. | | Deposit date: | 2024-04-13 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
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9C0Y
 | | Clathrin terminal domain complexed with Pitstop 2c | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Clathrin heavy chain 1, ... | | Authors: | Bulut, H, Horatscheck, A, Krauss, M, Santos, K.F, McCluskey, A, Wahl, C.W, Nazare, M, Haucke, V. | | Deposit date: | 2024-05-28 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Acute inhibition of clathrin-mediated endocytosis by next-generation small molecule inhibitors of clathrin function
To Be Published
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8VY6
 | | Murine light chain dimer | | Descriptor: | 6A8 light chain, SULFATE ION | | Authors: | Kapingidza, A.B, Dolamore, C, Hyduke, N.P, Easly, W, Chivv, C, Pomes, A, Chruszcz, M. | | Deposit date: | 2024-02-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural, Biophysical, and Computational Studies of a Murine Light Chain Dimer.
Molecules, 29, 2024
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9B7F
 | | S_SAD structure of HEWL using lossless default compression | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Jakoncic, J, Bernstein, H.J, Soares, A.S, Horvat, K. | | Deposit date: | 2024-03-27 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Investigation of fast and efficient lossless compression algorithms for macromolecular crystallography experiments
To Be Published
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9C1Q
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-39512 compound | | Descriptor: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide, CHLORIDE ION, DDB1- and CUL4-associated factor 1, ... | | Authors: | kimani, S, Dong, A, Li, Y, Seitova, A, Al-awar, R, Wilson, B, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L. | | Deposit date: | 2024-05-29 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-39512 compound
To be published
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8X38
 | | Crystal Structure of Decarboxylative Vanillate 1-Hydroxylase from Phanerochaete chrysosporium | | Descriptor: | ACETATE ION, Decarboxylative Vanillate 1-Hydroxylase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Suzuki, H, Mori, R, Ishida, T, Igarashi, K, Shimizu, M. | | Deposit date: | 2023-11-12 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Decarboxylative Vanillate 1-Hydroxylase from Phanerochaete chrysosporium
To Be Published
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8YFZ
 | | CRYSTAL STRUCTURE OF THE EST1 H274E MUTANT AT PH 4.2 | | Descriptor: | Carboxylesterase, octyl beta-D-glucopyranoside | | Authors: | Unno, H, Oshima, Y, Nishino, T, Nakayama, T, Kusunoki, M. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Lowering pH optimum of activity of SshEstI, a slightly alkaliphilic archaeal esterase of the hormone-sensitive lipase family.
J.Biosci.Bioeng., 2024
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8WZU
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9C11
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS L36R at cryogenic temperature | | Descriptor: | CALCIUM ION, Nuclease A, THYMIDINE-3',5'-DIPHOSPHATE | | Authors: | Zhang, Y, Schlessman, J.L, Siegler, M.A, Garcia-Moreno E, B. | | Deposit date: | 2024-05-28 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Domain-swapping promoted by the introduction of a charge in the hydrophobic interior of a protein
To Be Published
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9BDX
 | | NF-kappaB RelA homo-dimer bound to CG-centric kappaB DNA | | Descriptor: | DNA (5'-D(*AP*TP*CP*AP*CP*TP*GP*GP*AP*AP*GP*TP*TP*CP*CP*CP*AP*GP*T)-3'), DNA (5'-D(P*AP*CP*TP*GP*GP*GP*AP*AP*CP*TP*TP*CP*CP*AP*GP*TP*GP*AP*T)-3'), Transcription factor p65 | | Authors: | Biswas, T, Shahabi, S, Tsodikov, O.V, Ghosh, G. | | Deposit date: | 2024-04-12 | | Release date: | 2024-04-24 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Transient interactions modulate the affinity of NF-kappa B transcription factors for DNA.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8WOW
 | | Crystal structure of Arabidopsis thaliana UDP-glucose 4-epimerase 2 (AtUGE2) complexed with UDP, I160L/G233A mutant | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, UDP-glucose 4-epimerase 2, ... | | Authors: | Matsumoto, M, Umezawa, A, Kotake, T, Fushinobu, S. | | Deposit date: | 2023-10-08 | | Release date: | 2024-05-15 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Cytosolic UDP-L-arabinose synthesis by bifunctional UDP-glucose 4-epimerases in Arabidopsis.
Plant J., 119, 2024
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8XMS
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6U1G
 | | Thermus thermophilus D-alanine-D-alanine ligase in complex with ATP, D-alanine-D-alanine, Mg2+ and Cs+ | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CESIUM ION, D-ALANINE, ... | | Authors: | Pederick, J.L, Bruning, J.B. | | Deposit date: | 2019-08-15 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | d-Alanine-d-alanine ligase as a model for the activation of ATP-grasp enzymes by monovalent cations.
J.Biol.Chem., 295, 2020
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8YVG
 | | canine immunoproteasome 20S subunit in complex with compound 1 | | Descriptor: | Proteasome subunit alpha type, Proteasome subunit beta, Proteasome subunit beta type-8, ... | | Authors: | Kashima, A, Arai, Y. | | Deposit date: | 2024-03-28 | | Release date: | 2024-07-31 | | Method: | ELECTRON MICROSCOPY (2 Å) | | Cite: | Optimization of alpha-amido boronic acids via cryo-electron microscopy analysis: Discovery of a novel highly selective immunoproteasome subunit LMP7 ( beta 5i)/LMP2 ( beta 1i) dual inhibitor.
Bioorg.Med.Chem., 109, 2024
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8VFN
 | | Crystal Structure of WT D-Dopachrome Tautomerase (D-DT) at 310K | | Descriptor: | D-dopachrome decarboxylase | | Authors: | Parkins, A, Pilien, A, Wolff, A, Thompson, M.C, Pantouris, G. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | The C-terminal Region of D-DT Regulates Molecular Recognition for Protein-Ligand Complexes.
J.Med.Chem., 67, 2024
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8WYG
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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