9J6O
 
 | | Crystal Structure of bromodomain of human CBP in complex with the inhibitor CZL-046 | | Descriptor: | (3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one, CHLORIDE ION, CREB-binding protein | | Authors: | Zhang, Y, Zhang, C, Chen, Z, Yang, H, Huang, X, Li, Y, Xu, Y. | | Deposit date: | 2024-08-16 | | Release date: | 2024-10-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Discovery of CZL-046 with an ( S )-3-Fluoropyrrolidin-2-one Scaffold as a p300 Bromodomain Inhibitor for the Treatment of Multiple Myeloma.
J.Med.Chem., 67, 2024
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7TQ7
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13c | | Descriptor: | N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide, Orf1a protein, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-02-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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5BOD
 | | Crystal structure of Streptococcus pneumonia ParE inhibitor | | Descriptor: | (2R)-N-[3-(3,5-dimethylphenyl)-1H-pyrazol-5-yl]-1,4-dioxane-2-carboxamide, DNA topoisomerase 4 subunit B | | Authors: | Tan, Y.W, Chen, G, Hung, A.W, Hill, J. | | Deposit date: | 2015-05-27 | | Release date: | 2015-06-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of Fragment-based Drug Discovery against DNA GyraseB
to be published
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6P1R
 | | Pre-catalytic ternary complex of human DNA Polymerase Mu with 1-nt gapped substrate containing template 8OG and bound incoming AMPNPP | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, CHLORIDE ION, ... | | Authors: | Kaminski, A.M, Pedersen, L.C, Bebenek, K, Chiruvella, K.K, Ramsden, D.A, Kunkel, T.A. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.701 Å) | | Cite: | Unexpected behavior of DNA polymerase Mu opposite template 8-oxo-7,8-dihydro-2'-guanosine.
Nucleic Acids Res., 47, 2019
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5XT8
 | | Magnesium bound apo structure of thymidylate kinase (form I) from Thermus thermophilus HB8 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Chaudhary, S.K, Jeyakanthan, J, Sekar, K. | | Deposit date: | 2017-06-17 | | Release date: | 2018-04-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural and functional roles of dynamically correlated residues in thymidylate kinase.
Acta Crystallogr D Struct Biol, 74, 2018
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6DCB
 | | Structure of methylphosphate capping enzyme methyltransferase domain in complex with 5' end of 7SK RNA | | Descriptor: | 7SK snRNA methylphosphate capping enzyme, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Yang, Y, Eichhorn, C, Cascio, D, Feigon, J. | | Deposit date: | 2018-05-04 | | Release date: | 2018-12-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.998 Å) | | Cite: | Structural basis of 7SK RNA 5'-gamma-phosphate methylation and retention by MePCE.
Nat. Chem. Biol., 15, 2019
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8RFW
 | | High pH (8.0) as-isolated MSOX movie series dataset 2 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [0.82 MGy] | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, COPPER (II) ION, Copper-containing nitrite reductase, ... | | Authors: | Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2023-12-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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7XEA
 | | T4 lysozyme mutant-S44C/C54T/N68C/A93C/C97A/T115C, DMSO 40%, and then backsoaking | | Descriptor: | CHLORIDE ION, Endolysin, GLYCEROL, ... | | Authors: | Tamada, T, Hiromoto, T. | | Deposit date: | 2022-03-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Creation of Cross-Linked Crystals With Intermolecular Disulfide Bonds Connecting Symmetry-Related Molecules Allows Retention of Tertiary Structure in Different Solvent Conditions.
Front Mol Biosci, 9, 2022
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7XBI
 | | The crystal structure of human TrkA kinase bound to the inhibitor | | Descriptor: | 4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]-~{N}-[3-(1-methylpyrazol-4-yl)-1~{H}-indazol-5-yl]-2-(trifluoromethyl)benzamide, CHLORIDE ION, High affinity nerve growth factor receptor | | Authors: | Wu, C.Y, Wang, G, Ouyang, L. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | The crystal structure of human TrkA kinase bound to the inhibitor
To be published
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4MAQ
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5LCJ
 | | In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate | | Authors: | O'Reilly, M, Wright, D. | | Deposit date: | 2016-06-22 | | Release date: | 2016-07-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor.
Mol Biosyst, 12, 2016
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9CF6
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4Q4O
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(piperidin-1-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-04-15 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
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8RFY
 | | High pH (8.0) as-isolated MSOX movie series dataset 30 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [12.3 MGy] | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, COPPER (II) ION, Copper-containing nitrite reductase, ... | | Authors: | Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2023-12-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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8RGD
 | | High pH (8.0) nitrite-bound MSOX movie series dataset 15 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [10.2 MGy] | | Descriptor: | CARBON DIOXIDE, COPPER (II) ION, Copper-containing nitrite reductase, ... | | Authors: | Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2023-12-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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4Q8I
 | | Crystal Structure of beta-lactamase from M.tuberculosis covalently complexed with Tebipenem | | Descriptor: | (4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | Hazra, S, Blanchard, J. | | Deposit date: | 2014-04-27 | | Release date: | 2014-08-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Tebipenem, a new carbapenem antibiotic, is a slow substrate that inhibits the beta-lactamase from Mycobacterium tuberculosis.
Biochemistry, 53, 2014
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3H1N
 | | Crystal structure of probable glutathione S-transferase from Bordetella bronchiseptica RB50 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Probable glutathione S-transferase | | Authors: | Tan, K, Xu, X, Cui, H, Savchenko, A, Edwards, A.M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-04-13 | | Release date: | 2009-05-19 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | The crystal structure of probable glutathione S-transferase from Bordetella bronchiseptica RB50
To be Published
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4MCY
 | | Immune Receptor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Citrullinated Vimentin, ... | | Authors: | Scally, S.W, Rossjohn, J. | | Deposit date: | 2013-08-22 | | Release date: | 2013-11-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A molecular basis for the association of the HLA-DRB1 locus, citrullination, and rheumatoid arthritis.
J.Exp.Med., 210, 2013
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4LTY
 | | Crystal Structure of E.coli SbcD at 1.8 A Resolution | | Descriptor: | Exonuclease subunit SbcD, GLYCEROL | | Authors: | Liu, S, Tian, L.F, Yan, X.X, Liang, D.C. | | Deposit date: | 2013-07-24 | | Release date: | 2014-02-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for DNA recognition and nuclease processing by the Mre11 homologue SbcD in double-strand breaks repair.
Acta Crystallogr.,Sect.D, 70, 2014
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8RFL
 | | Low pH (5.5) nitrite-bound MSOX movie series dataset 1 of the copper nitrite reductase (NirK) from Bradyrhizobium japonicum USDA110 [0.61 MGy] - nitrite (start) | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRITE ION, ... | | Authors: | Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2023-12-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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4Q93
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8RGC
 | | High pH (8.0) nitrite-bound MSOX movie series dataset 10 of the copper nitrite reductase from Bradyrhizobium sp. ORS375 (two-domain) [6.8 MGy] | | Descriptor: | CARBON DIOXIDE, COPPER (II) ION, Copper-containing nitrite reductase, ... | | Authors: | Rose, S.L, Ferroni, F.M, Antonyuk, S.V, Eady, R.R, Hasnain, S.S. | | Deposit date: | 2023-12-13 | | Release date: | 2024-07-24 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Spectroscopically Validated pH-dependent MSOX Movies Provide Detailed Mechanism of Copper Nitrite Reductases.
J.Mol.Biol., 436, 2024
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6S14
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
To be published
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6FOP
 | | Glycoside hydrolase family 81 from Clostridium thermocellum (CtLam81A), Mutant E515A | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Correia, M.A.S.C, Carvalho, A.L. | | Deposit date: | 2018-02-08 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Novel insights into the degradation of beta-1,3-glucans by the cellulosome of Clostridium thermocellum revealed by structure and function studies of a family 81 glycoside hydrolase.
Int.J.Biol.Macromol., 117, 2018
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7XKT
 | | Human Cx36/GJD2 (BRIL-fused mutant) gap junction channel in detergents at 2.2 Angstroms resolution | | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Cho, H.J, Lee, S.N, Jeong, H, Ryu, B, Lee, H.J, Woo, J.S, Lee, H.H. | | Deposit date: | 2022-04-20 | | Release date: | 2023-03-22 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Cryo-EM structures of human Cx36/GJD2 neuronal gap junction channel.
Nat Commun, 14, 2023
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