6JOF
 
 | | Crystal structure of TrmD from Mycobacterium tuberculosis in complex with active-site inhibitor | | Descriptor: | tRNA (guanine-N(1)-)-methyltransferase, ~{N}-[[4-[(4-azanylpiperidin-1-yl)methyl]phenyl]methyl]-4-oxidanylidene-3~{H}-thieno[2,3-d]pyrimidine-5-carboxamide | | Authors: | Zhong, W, Pasunooti, K.K, Balamkundu, S, Wong, Y.W, Nah, Q, Liu, C.F, Lescar, J, Dedon, P.C. | | Deposit date: | 2019-03-20 | | Release date: | 2019-09-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.
J.Med.Chem., 62, 2019
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7JW4
 | | Crystal structure of PdGH110B in complex with D-galactose | | Descriptor: | CHLORIDE ION, Glycoside hydrolase family 110, NICKEL (II) ION, ... | | Authors: | Hettle, A.G, Boraston, A.B. | | Deposit date: | 2020-08-24 | | Release date: | 2020-11-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.342 Å) | | Cite: | The structure of a family 110 glycoside hydrolase provides insight into the hydrolysis of alpha-1,3-galactosidic linkages in lambda-carrageenan and blood group antigens.
J.Biol.Chem., 295, 2020
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6FEC
 | | Human cap-dependent 48S pre-initiation complex | | Descriptor: | 18S ribosomal RNA, 40S ribosomal protein S10, 40S ribosomal protein S11, ... | | Authors: | Schaffitzel, C, Schaffitzel, C. | | Deposit date: | 2017-12-31 | | Release date: | 2018-03-14 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (6.3 Å) | | Cite: | Structure of a human cap-dependent 48S translation pre-initiation complex.
Nucleic Acids Res., 46, 2018
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1MMU
 | | Crystal structure of galactose mutarotase from Lactococcus lactis complexed with D-glucose | | Descriptor: | Aldose 1-epimerase, SODIUM ION, beta-D-glucopyranose | | Authors: | Thoden, J.B, Kim, J, Raushel, F.M, Holden, H.M. | | Deposit date: | 2002-09-04 | | Release date: | 2002-09-18 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and kinetic studies of sugar binding to galactose mutarotase from Lactococcus lactis.
J.Biol.Chem., 277, 2002
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2ZK9
 | | Crystal Structure of Protein-glutaminase | | Descriptor: | GLYCEROL, Protein-glutaminase, SODIUM ION | | Authors: | Hashizume, R. | | Deposit date: | 2008-03-13 | | Release date: | 2009-03-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystal structures of protein glutaminase and its pro forms converted into enzyme-substrate complex
J.Biol.Chem., 286, 2011
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7N55
 | | The crystal structure of the mutant I38T PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988514 | | Descriptor: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-06-04 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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7EXZ
 | | DgpB-DgpC complex apo 2.5 angstrom | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, AP_endonuc_2 domain-containing protein, DgpB, ... | | Authors: | Mori, T, Senda, M, Senda, T, Abe, I. | | Deposit date: | 2021-05-29 | | Release date: | 2021-11-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | C-Glycoside metabolism in the gut and in nature: Identification, characterization, structural analyses and distribution of C-C bond-cleaving enzymes.
Nat Commun, 12, 2021
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4JAW
 | | Crystal Structure of Lacto-N-Biosidase from Bifidobacterium bifidum complexed with LNB-thiazoline | | Descriptor: | 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, Lacto-N-biosidase, SULFATE ION, ... | | Authors: | Ito, T, Katayama, T, Stubbs, K.A, Fushinobu, S. | | Deposit date: | 2013-02-19 | | Release date: | 2013-03-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of a glycoside hydrolase family 20 lacto-N-biosidase from Bifidobacterium bifidum
J.Biol.Chem., 288, 2013
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5DRQ
 | | Crystal structure of the Pseudomonas aeruginosa LpxC/LPC-040 complex | | Descriptor: | N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzamide, NITRATE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | | Authors: | Lee, C.-J, Najeeb, J, Zhou, P. | | Deposit date: | 2015-09-16 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Drug design from the cryptic inhibitor envelope.
Nat Commun, 7, 2016
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5DSG
 | | Structure of the M4 muscarinic acetylcholine receptor (M4-mT4L) bound to tiotropium | | Descriptor: | (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, ... | | Authors: | Thal, D.M, Kobilka, B.K, Sexton, P.M, Christopoulos, A. | | Deposit date: | 2015-09-17 | | Release date: | 2016-03-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of the M1 and M4 muscarinic acetylcholine receptors.
Nature, 531, 2016
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1MQP
 | | THE CRYSTAL STRUCTURE OF ALPHA-D-GLUCURONIDASE FROM BACILLUS STEAROTHERMOPHILUS T-6 | | Descriptor: | GLYCEROL, alpha-D-glucuronidase | | Authors: | Golan, G, Shallom, D, Teplitsky, A, Zaide, G, Shulami, S, Baasov, T, Stojanoff, V, Thompson, A, Shoham, Y, Shoham, G. | | Deposit date: | 2002-09-17 | | Release date: | 2003-09-23 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structures of Geobacillus stearothermophilus alpha-glucuronidase complexed with its substrate and products: mechanistic implications.
J.Biol.Chem., 279, 2004
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4MTW
 | | Thermolysin in complex with UBTLN36 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-20 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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7K8T
 | | Structure of the SARS-CoV-2 S 6P trimer in complex with the human neutralizing antibody Fab fragment, C002 (State 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, C002 Fab Heavy Chain, ... | | Authors: | Malyutin, A.G, Barnes, C.O, Bjorkman, P.J. | | Deposit date: | 2020-09-27 | | Release date: | 2020-10-21 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | SARS-CoV-2 neutralizing antibody structures inform therapeutic strategies.
Nature, 588, 2020
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1M5I
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4JBQ
 | | Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules | | Descriptor: | Aurora Kinase A, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE | | Authors: | Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y. | | Deposit date: | 2013-02-20 | | Release date: | 2013-06-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4MUD
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4EBV
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor | | Descriptor: | 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide, Focal adhesion kinase 1, ISOPROPYL ALCOHOL | | Authors: | Skene, R.J, Hosfield, D.J. | | Deposit date: | 2012-03-25 | | Release date: | 2012-08-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery and characterization of novel allosteric FAK inhibitors.
Eur.J.Med.Chem., 61, 2013
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2AMY
 | | X-Ray Structure of Human Phosphomannomutase 2 (PMM2) | | Descriptor: | 1,2-ETHANEDIOL, GLYCINE, Phosphomannomutase 2 | | Authors: | Wesenberg, G.E, Phillips Jr, G.N, McCoy, J.G, Bitto, E, Bingman, C.A, Allard, S.T.M, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2005-08-10 | | Release date: | 2005-08-23 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | X-Ray Structure of Human Phosphomannomutase 2 (PMM2)
To be Published
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4MWP
 | | Thermolysin in complex with UBTLN46 | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Heine, A, Klebe, G. | | Deposit date: | 2013-09-25 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors.
Chemmedchem, 4, 2014
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3BYV
 | | Crystal structure of Toxoplasma gondii specific rhoptry antigen kinase domain | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Rhoptry kinase | | Authors: | Wernimont, A.K, Lunin, V.V, Yang, C, Lew, J, Kozieradzki, I, Lin, Y.H, Sun, X, Khuu, C, Zhao, Y, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bochkarev, A, Hui, R, Sibley, D, Qiu, W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-16 | | Release date: | 2008-01-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel structural and regulatory features of rhoptry secretory kinases in Toxoplasma gondii.
Embo J., 28, 2009
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3RDB
 | | Human Cyclophilin D Complexed with a Fragment | | Descriptor: | 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline, O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase F, ... | | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | | Deposit date: | 2011-04-01 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities.
Nat Commun, 7, 2016
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5POY
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N11029a | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, N-[2-(phenylamino)ethyl]acetamide, ... | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.758 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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6BFE
 | | BACE crystal structure with hydroxy pyrrolidine inhibitor | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | | Authors: | Timm, D.E. | | Deposit date: | 2017-10-26 | | Release date: | 2017-11-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Optimization of Hydroxyethylamine Transition State Isosteres as Aspartic Protease Inhibitors by Exploiting Conformational Preferences.
J. Med. Chem., 60, 2017
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5PPD
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 13) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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5PPJ
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 20) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-29 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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