7ACV
 
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6CQH
 | | Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | dos Reis, C.V, de Souza, G.P, Counago, R.M, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-15 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a N-propynyl-N-ethyl-dihydropteridine inhibitor
To Be Published
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7LVM
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7LNH
 | | S-adenosylmethionine synthetase co-crystallized with UppNHp | | Descriptor: | (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-$l^{3}-sulfanyl]butanoic acid, 1,2-ETHANEDIOL, S-adenosylmethionine synthase isoform type-2 | | Authors: | Tan, L.L, Jackson, C.J. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Substrate Dynamics Contribute to Enzymatic Specificity in Human and Bacterial Methionine Adenosyltransferases.
Jacs Au, 1, 2021
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7LVJ
 | | CASP8 isoform G DED domain | | Descriptor: | Isoform 9 of Caspase-8 | | Authors: | Weichert, K, Lu, F, Kodandapani, L, Sauder, J.M. | | Deposit date: | 2021-02-25 | | Release date: | 2022-03-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Caspase-8 Variant G Regulates Rheumatoid Arthritis Fibroblast-Like Synoviocyte Aggressive Behavior.
ACR Open Rheumatol, 4, 2022
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6CIF
 | | Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, CHLORIDE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides.
Biochemistry, 57, 2018
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7ZV8
 | | Crystal structure of SARS Cov-2 main protease in complex with an inhibitor 58 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, OCTANOIC ACID (CAPRYLIC ACID), ... | | Authors: | Rahimova, R, Di Micco, S, Marquez, J.A. | | Deposit date: | 2022-05-13 | | Release date: | 2022-12-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2.
Eur.J.Med.Chem., 244, 2022
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7QKE
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant) | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid C26-monooxygenase, ethyl 1-(cyclohexylmethyl)-5-pyridin-4-yl-indole-2-carboxylate | | Authors: | Snee, M, Tunnicliffe, R, Leys, D, Levy, C, Katariya, M. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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6ZRB
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7A9G
 | | Truncated 1-deoxy-D-xylulose 5-phosphate synthase (DXS) from Mycobacterium tuberculosis with intermediate 2-acetyl-thiamine diphosphate | | Descriptor: | 1-deoxy-D-xylulose-5-phosphate synthase,1-deoxy-D-xylulose-5-phosphate synthase, 2-ACETYL-THIAMINE DIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gierse, R.M, Reddem, E, Grooves, M.R. | | Deposit date: | 2020-09-02 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | First crystal structures of 1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis indicate a distinct mechanism of intermediate stabilization.
Sci Rep, 12, 2022
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7QLD
 | | Crystal structure of S-layer protein SlpA from Lactobacillus acidophilus, domain I, Co-crystallization with HgCl2, Mutation Ser146Cys, (aa 32-198) | | Descriptor: | CHLORIDE ION, MERCURY (II) ION, S-layer protein | | Authors: | Sagmeister, T, Vejzovic, D, Eder, M, Dordic, A, Pavkov-Keller, T. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-28 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.153 Å) | | Cite: | The molecular architecture of Lactobacillus S-layer: Assembly and attachment to teichoic acids.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7ZMZ
 | | Engineered Interleukin 2 bound to CD25 receptor | | Descriptor: | Interleukin-2, Interleukin-2 receptor subunit alpha | | Authors: | Fyfe, P.K, Moraga, I, Gaggero, S, Mitra, S. | | Deposit date: | 2022-04-20 | | Release date: | 2022-12-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | IL-2 is inactivated by the acidic pH environment of tumors enabling engineering of a pH-selective mutein.
Sci Immunol, 7, 2022
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7LV6
 | | The structure of MalL mutant enzyme S536R from Bacillus subtilis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Hamill, C.J, Prentice, E.J, Bahl, C.D, Truebridge, I.S, Arcus, V.L. | | Deposit date: | 2021-02-24 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Urea binding to guide rational design of mutations that influence enzyme dynamics
To Be Published
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8SSN
 | | Abl kinase in complex with SKI and asciminib | | Descriptor: | 6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ludewig, H, Kim, C, Kern, D. | | Deposit date: | 2023-05-08 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | A biophysical framework for double-drugging kinases.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8STZ
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7QLQ
 | | CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NAD, AND DIMETHOXYPHENYL ACETAMIDE | | Descriptor: | 2-(3,4-dimethoxyphenyl)ethanamide, ACETATE ION, ADENOSINE-5-DIPHOSPHORIBOSE, ... | | Authors: | Sridhar, S, Kiema, T.R, Widersten, M, Wierenga, R.K. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures and kinetic studies of a laboratory evolved aldehyde reductase explain the dramatic shift of its new substrate specificity.
Iucrj, 10, 2023
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8SXR
 | | Crystal structure of SARS-CoV-2 Mpro with C5a | | Descriptor: | 3C-like proteinase nsp5, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide | | Authors: | Worrall, L.J, Kenward, C, Lee, J, Strynadka, N.C.J. | | Deposit date: | 2023-05-23 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.114 Å) | | Cite: | A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Emerg Microbes Infect, 12, 2023
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8SZT
 | | Structure of Kdac1 from Acinetobacter baumannii | | Descriptor: | CHLORIDE ION, Histone deacetylase domain-containing protein, POTASSIUM ION, ... | | Authors: | Watson, P.R, Christianson, D.W. | | Deposit date: | 2023-05-30 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and Function of Kdac1, a Class II Deacetylase from the Multidrug-Resistant Pathogen Acinetobacter baumannii .
Biochemistry, 62, 2023
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6CT9
 | | Structure of the human cGAS-DNA complex | | Descriptor: | Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*GP*A)-3'), DNA (5'-D(P*CP*GP*TP*CP*TP*TP*CP*GP*GP*CP*AP*AP*T)-3'), ... | | Authors: | Zhou, W, Whiteley, A.T, de Oliveira Mann, C.C, Morehouse, B.R, Mekalanos, J.J, Kranzusch, P.J. | | Deposit date: | 2018-03-22 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure of the Human cGAS-DNA Complex Reveals Enhanced Control of Immune Surveillance.
Cell, 174, 2018
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7LAW
 | | crystal structure of GITR complex with GITR-L | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Tumor necrosis factor ligand superfamily member 18, Tumor necrosis factor receptor superfamily member 18 | | Authors: | Longenecker, K.L, Rogers, B, Bigelow, L, Judge, R.A, Alvarez, H. | | Deposit date: | 2021-01-07 | | Release date: | 2022-03-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.752 Å) | | Cite: | An anti-PD-1-GITR-L bispecific agonist induces GITR clustering-mediated T cell activation for cancer immunotherapy.
Nat Cancer, 3, 2022
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7ZR3
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6IRX
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8SDC
 | | Crystal structure of fluoroacetate dehalogenase Daro3835 apoenzyme | | Descriptor: | Alpha/beta hydrolase fold protein, CHLORIDE ION | | Authors: | Stogios, P.J, Skarina, T, Khusnutdinova, A, Iakounine, A, Savchenko, A. | | Deposit date: | 2023-04-06 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structural insights into hydrolytic defluorination of difluoroacetate by microbial fluoroacetate dehalogenases.
Febs J., 290, 2023
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7LXP
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7LRH
 | | C-terminal domain of RibD from Brucella abortus (5-amino-6-ribosylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate reductase) | | Descriptor: | Riboflavin biosynthesis protein RibD, SULFATE ION | | Authors: | Bonomi, H.R, Cerutti, M.L, Posadas, D.M, Goldbaum, F.A, Klinke, S. | | Deposit date: | 2021-02-16 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | C-terminal domain of RibD from Brucella abortus (5-amino-6-ribosylamino-2,4(1H,3H)-pyrimidinedione 5'-phosphate reductase)
To be published
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