8A1L
 
 | | Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with alpha-chloro ketone 2 | | Descriptor: | (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | de Munnik, M, Lang, P.A, Brem, J, Schofield, C.J. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | High-throughput screen with the l,d-transpeptidase Ldt Mt2 of Mycobacterium tuberculosis reveals novel classes of covalently reacting inhibitors.
Chem Sci, 14, 2023
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7KMM
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4XMI
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1OKV
 | | Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Ile-Phe-NH2 | | Descriptor: | CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, H-ARG-ARG-LEU-ILE-PHE-NH2 | | Authors: | Kontopidis, G, Andrews, M, McInnes, C, Cowan, A, Powers, H, Innes, L, Plater, A, Griffiths, G, Paterson, D, Zheleva, D, Lane, D, Green, S, Walkinshaw, M, Fischer, P. | | Deposit date: | 2003-07-30 | | Release date: | 2003-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insights Into Cyclin Groove Recognition. Complex Crystal Structures and Inhibitor Design Through Ligand Exchange
Structure, 11, 2003
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2VIZ
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(2-oxo- 1-pyrrolidinyl)-5-(propyloxy)benzamide | | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide | | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | | Deposit date: | 2007-12-06 | | Release date: | 2008-01-29 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
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5LXM
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8A4W
 | | Crystal structure of human cathepsin L with covalently bound Cathepsin L inhibitor IV | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-06-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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4CQV
 | | Crystal structure of H5 (tyTy) Del133/Ile155Thr Mutant Haemagglutinin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HAEMAGGLUTININ HA1, HAEMAGGLUTININ HA2, ... | | Authors: | Xiong, X, Xiao, H, Martin, S.R, Coombs, P.J, Liu, J, Collins, P.J, Vachieri, S.G, Walker, P.A, Lin, Y.P, McCauley, J.W, Gamblin, S.J, Skehel, J.J. | | Deposit date: | 2014-02-21 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Enhanced Human Receptor Binding by H5 Haemagglutinins.
Virology, 456, 2014
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7Q6B
 | | mRubyFT/S148I, a mutant of blue-to-red fluorescent timer in its blue state | | Descriptor: | mRubyFT S148I, a mutant of blue-to-red fluorescent timer | | Authors: | Boyko, K.M, Nikolaeva, A.Y, Vlaskina, A.V, Dorovatovskii, P.V, Khrenova, M.G, Subach, O.M, Popov, V.O, Subach, F.M. | | Deposit date: | 2021-11-06 | | Release date: | 2023-04-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Combined Structural and Computational Study of the mRubyFT Fluorescent Timer Locked in Its Blue Form.
Int J Mol Sci, 24, 2023
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6UE9
 | | Structure of tetrameric sIgA complex (Class 2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin J chain, ... | | Authors: | Kumar, N, Arthur, C.P, Ciferri, C, Matsumoto, M.L. | | Deposit date: | 2019-09-20 | | Release date: | 2020-02-19 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure of the secretory immunoglobulin A core.
Science, 367, 2020
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8A4X
 | | Crystal structure of human Cathepsin L with covalently bound Calpain inhibitor III | | Descriptor: | (phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-06-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8A4U
 | | Crystal structure of human cathepsin L with CAA0225 | | Descriptor: | (2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide, 1,2-ETHANEDIOL, Cathepsin L, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-06-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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1BNZ
 | | SSO7D HYPERTHERMOPHILE PROTEIN/DNA COMPLEX | | Descriptor: | 5'-D(*GP*TP*AP*AP*TP*TP*AP*C)-3', DNA-BINDING PROTEIN 7A | | Authors: | Gao, Y.-G, Su, S.-Y, Robinson, H, Padmanabhan, S, Lim, L, Mccrary, B.S, Edmondos, S.P, Shrive, J.W, Wang, A.H.-J. | | Deposit date: | 1998-07-31 | | Release date: | 1998-11-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of the hyperthermophile chromosomal protein Sso7d bound to DNA.
Nat.Struct.Biol., 5, 1998
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7KFN
 | | Structure of Human Adenosine Deaminase Acting on dsRNA (ADAR2) bound to dsRNA containing a 2'-deoxy Benner's Base Z opposite the edited base | | Descriptor: | Double-stranded RNA-specific editase 1, Gli1 1W5 23mer RNA, Gli1 8AZ 23mer RNA, ... | | Authors: | Wilcox, X.E, Fisher, A.J, Beal, P.A. | | Deposit date: | 2020-10-14 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rational Design of RNA Editing Guide Strands: Cytidine Analogs at the Orphan Position.
J.Am.Chem.Soc., 143, 2021
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5WS8
 | | Pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate | | Descriptor: | MAGNESIUM ION, OXALATE ION, Pyruvate kinase | | Authors: | Zhong, W, Cai, Q, El Sahili, A, Lescar, J, Dedon, P.C. | | Deposit date: | 2016-12-06 | | Release date: | 2017-11-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Allosteric pyruvate kinase-based "logic gate" synergistically senses energy and sugar levels in Mycobacterium tuberculosis.
Nat Commun, 8, 2017
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7PXO
 | | Structure of the Diels Alderase enzyme AbyU, from Micromonospora maris, co-crystallised with a non transformable substrate analogue | | Descriptor: | (2~{S},4~{S})-1-(4-methoxy-5-methyl-2-oxidanylidene-3~{H}-furan-3-yl)-2,4-dimethyl-dodecane-1,5-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, YD repeat-containing protein | | Authors: | Back, C.R, Race, P.R. | | Deposit date: | 2021-10-08 | | Release date: | 2022-11-16 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Delineation of the Complete Reaction Cycle of a Natural Diels-Alderase
To Be Published
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1BY5
 | | FHUA FROM E. COLI, WITH ITS LIGAND FERRICHROME | | Descriptor: | FE (III) ION, FERRIC HYDROXAMATE UPTAKE PROTEIN, FERRICHROME, ... | | Authors: | Locher, K.P, Rees, B, Koebnik, R, Mitschler, A, Moulinier, L, Rosenbusch, J.P, Moras, D. | | Deposit date: | 1998-10-23 | | Release date: | 1999-01-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Transmembrane signaling across the ligand-gated FhuA receptor: crystal structures of free and ferrichrome-bound states reveal allosteric changes.
Cell(Cambridge,Mass.), 95, 1998
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1CHI
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7DZ5
 | | Crystal structures of D-allulose 3-epimerase with D-sorbose from Sinorhizobium fredii | | Descriptor: | D-sorbose, D-tagatose 3-epimerase, MAGNESIUM ION, ... | | Authors: | Zhu, Z.L, Miyakawa, T, Tanokura, M, Lu, F.P, Qin, H.-M. | | Deposit date: | 2021-01-23 | | Release date: | 2022-08-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substantial Improvement of an Epimerase for the Synthesis of D-Allulose by Biosensor-Based High-Throughput Microdroplet Screening
Angew.Chem.Int.Ed.Engl., 2023
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8A51
 | | Crystal structure of HSF2BP-BRME1 complex | | Descriptor: | 1,2-ETHANEDIOL, Break repair meiotic recombinase recruitment factor 1, CHLORIDE ION, ... | | Authors: | Miron, S, Legrand, P, Ropars, V, Ghouil, R, Zinn-Justin, S. | | Deposit date: | 2022-06-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | BRCA2-HSF2BP oligomeric ring disassembly by BRME1 promotes homologous recombination.
Sci Adv, 9, 2023
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7QNP
 | | Designed Armadillo repeat protein N(A4)M4C(AII) co-crystallized with hen egg white lysozyme | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, Designed Armadillo Repeat Protein N(A4)M4C(AII), ... | | Authors: | Michel, E, Mittl, P.R.E, Plueckthun, A. | | Deposit date: | 2021-12-21 | | Release date: | 2022-06-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.586 Å) | | Cite: | Improved Repeat Protein Stability by Combined Consensus and Computational Protein Design.
Biochemistry, 62, 2023
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8A5B
 | | Crystal structure of human cathepsin L in complex with covalently bound MG-101 | | Descriptor: | Calpain Inhibitor I, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-06-14 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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1CML
 | | CHALCONE SYNTHASE FROM ALFALFA COMPLEXED WITH MALONYL-COA | | Descriptor: | MALONYL-COENZYME A, PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID), PROTEIN (CHALCONE SYNTHASE), ... | | Authors: | Ferrer, J.-L, Jez, J, Bowman, M.E, Dixon, R, Noel, J.P. | | Deposit date: | 1999-03-30 | | Release date: | 1999-08-18 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure of chalcone synthase and the molecular basis of plant polyketide biosynthesis.
Nat.Struct.Biol., 6, 1999
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5BY6
 | | Crystal structure of Trichinella spiralis thymidylate synthase complexed with dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, GLYCEROL, ... | | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W, Fraczyk, T, Wilk, P, Rode, W. | | Deposit date: | 2015-06-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of nematode (parasitic T. spiralis and free living C. elegans), compared to mammalian, thymidylate synthases (TS). Molecular docking and molecular dynamics simulations in search for nematode-specific inhibitors of TS.
J. Mol. Graph. Model., 77, 2017
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2O4M
 | | Structure of Phosphotriesterase mutant I106G/F132G/H257Y | | Descriptor: | ACETIC ACID, CACODYLATE ION, GLYCEROL, ... | | Authors: | Kim, J, Ramagopal, U.A, Tsai, P, Raushel, F.M, Almo, S.C. | | Deposit date: | 2006-12-04 | | Release date: | 2007-12-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structure of Phosphotriesterase mutant I106G/F132G/H257Y
To be Published
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