6PUF
 
 | | Structure of human MAIT A-F7 TCR in complex with human MR1-5'D-5-OP-RU | | Descriptor: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Awad, W, Rossjohn, J. | | Deposit date: | 2019-07-18 | | Release date: | 2020-02-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
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1MOW
 | | E-DreI | | Descriptor: | 5'-D(*CP*CP*AP*AP*AP*CP*TP*GP*TP*CP*TP*CP*AP*AP*GP*TP*TP*CP*CP*GP*GP*CP*G)-3', 5'-D(*CP*GP*CP*CP*GP*GP*AP*AP*CP*TP*TP*GP*AP*GP*AP*CP*AP*GP*TP*TP*TP*GP*G)-3', GLYCEROL, ... | | Authors: | Chevalier, B.S, Kortemme, T, Chadsey, M.S, Baker, D, Monnat Jr, R.J, Stoddard, B.L. | | Deposit date: | 2002-09-10 | | Release date: | 2002-11-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, Activity and Structure of a Highly Specific Artificial Endonuclease
Mol.Cell, 10, 2002
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5H2M
 | | A three dimensional movie of structural changes in bacteriorhodopsin: structure obtained 13.8 us after photoexcitation | | Descriptor: | 2,3-DI-PHYTANYL-GLYCEROL, Bacteriorhodopsin, DECANE, ... | | Authors: | Royant, A, Nango, E, Nakane, T, Tanaka, T, Arima, T, Neutze, R, Iwata, S. | | Deposit date: | 2016-10-15 | | Release date: | 2016-12-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A three-dimensional movie of structural changes in bacteriorhodopsin
Science, 354, 2016
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7D5V
 | | Structure of the C646A mutant of peptidylarginine deiminase type III (PAD3) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Protein-arginine deiminase type-3 | | Authors: | Akimoto, M, Mashimo, R, Unno, M. | | Deposit date: | 2020-09-28 | | Release date: | 2021-06-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Structures of human peptidylarginine deiminase type III provide insights into substrate recognition and inhibitor design.
Arch.Biochem.Biophys., 708, 2021
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3I4X
 | | Crystal structure of the dimethylallyl tryptophan synthase FgaPT2 from Aspergillus fumigatus in complex with Trp and DMSPP | | Descriptor: | DIMETHYLALLYL S-THIOLODIPHOSPHATE, GLYCEROL, TRYPTOPHAN, ... | | Authors: | Schall, C, Zocher, G, Stehle, T. | | Deposit date: | 2009-07-03 | | Release date: | 2009-09-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure of dimethylallyl tryptophan synthase reveals a common architecture of aromatic prenyltransferases in fungi and bacteria
Proc.Natl.Acad.Sci.USA, 106, 2009
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5X35
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4Y9E
 | | Crystal structure of V30M mutated transthyretin in complex with gamma-mangostin | | Descriptor: | 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, CHLORIDE ION, Transthyretin | | Authors: | Yokoyama, T, Mizuguchi, M. | | Deposit date: | 2015-02-17 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery of gamma-Mangostin as an Amyloidogenesis Inhibitor
Sci Rep, 5, 2015
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5SEK
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1ccc2c(c1)nc(c(n2)C)CCc3nc(cn3C)c4ccccc4, micromolar IC50=0.005172 | | Descriptor: | 2-methyl-3-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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5SEW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(C(NC)=O)n(nc1)CCOC)NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O, micromolar IC50=0.000881 | | Descriptor: | 6-cyclopropyl-N-[1-(2-methoxyethyl)-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Rodriguez-Sarmiento, R.M, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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3LXN
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4NOZ
 | | Crystal Structure of an Organic Hydroperoxide Resistance Protein from Burkholderia cenocepacia | | Descriptor: | 1,2-ETHANEDIOL, Organic hydroperoxide resistance protein | | Authors: | Dranow, D.M, Lukacs, C.M, Edwards, T.E, Lorimer, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2013-11-20 | | Release date: | 2013-12-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal Structure of an Organic Hydroperoxide Resistance Protein from Burkholderia cenocepacia
TO BE PUBLISHED
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5GX1
 | | Luciferin-regenerating enzyme collected with serial synchrotron rotational crystallography with accumulated dose of 1.1 MGy (1st measurement) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, Luciferin regenerating enzyme, ... | | Authors: | Hasegawa, K, Yamashita, K, Murai, T, Nuemket, N, Hirata, K, Ueno, G, Ago, H, Nakatsu, T, Kumasaka, T, Yamamoto, M. | | Deposit date: | 2016-09-15 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of a dose-limiting data collection strategy for serial synchrotron rotation crystallography
J Synchrotron Radiat, 24, 2017
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7HG5
 | | PanDDA analysis group deposition -- Crystal structure of HRP-2 PWWP domain in complex with Z2142244288 | | Descriptor: | 1,2-ETHANEDIOL, Hepatoma-derived growth factor-related protein 2, N-ethyl-2-fluoro-4-(methylsulfonyl)aniline, ... | | Authors: | Vantieghem, T, Osipov, E, Fearon, D, Douangamath, A, von Delft, F, Strelkov, S. | | Deposit date: | 2024-08-29 | | Release date: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Rational fragment-based design of compounds targeting the PWWP domain of the HRP family.
Eur.J.Med.Chem., 280, 2024
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5SI2
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nc(ccc1Nc2cncnc2)C3CC3)C(N[C@H]4CN(CC4)c5ccccn5)=O, micromolar IC50=0.007466 | | Descriptor: | 6-cyclopropyl-N-[(3R)-1-(pyridin-2-yl)pyrrolidin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Groebke-Zbinden, K, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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4B34
 | | Humanised monomeric RadA in complex with 2-amino benzothiazole | | Descriptor: | 1,3-benzothiazol-2-amine, DNA REPAIR AND RECOMBINATION PROTEIN RADA, PHOSPHATE ION | | Authors: | Scott, D.E, Ehebauer, M.T, Pukala, T, Marsh, M, Blundell, T.L, Venkitaraman, A.R, Abell, C, Hyvonen, M. | | Deposit date: | 2012-07-20 | | Release date: | 2013-02-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Chembiochem, 14, 2013
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6YDX
 | | Insulin-regulated aminopeptidase complexed with a macrocyclic peptidic inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mpakali, A, Saridakis, E, Giastas, P, Stratikos, E. | | Deposit date: | 2020-03-21 | | Release date: | 2020-07-22 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural Basis of Inhibition of Insulin-Regulated Aminopeptidase by a Macrocyclic Peptidic Inhibitor.
Acs Med.Chem.Lett., 11, 2020
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2ZX8
 | | alpha-L-fucosidase complexed with inhibitor, F10-2C-O | | Descriptor: | Alpha-L-fucosidase, putative, N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide | | Authors: | Wu, H.-J, Ko, T.-P, Ho, C.-W, Lin, C.-H, Wang, A.H.-J. | | Deposit date: | 2008-12-19 | | Release date: | 2009-12-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural basis of alpha-fucosidase inhibition by iminocyclitols with K(i) values in the micro- to picomolar range.
Angew.Chem.Int.Ed.Engl., 49, 2010
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7HMM
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z165170770 | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM21, N-methyl-4-sulfamoylbenzamide, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HO2
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z730649594 | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM21, N-[2-(4-hydroxyphenyl)ethyl]pyridine-2-carboxamide, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5SKC
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(ccc(n1)C)Nc2cncnc2)C(Nc3nn(cc3)C(C)C)=O, micromolar IC50=0.204685 | | Descriptor: | 6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Vieira, E, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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3HXV
 | | Crystal Structure of catalytic fragment of E. coli AlaRS in complex with GlySA | | Descriptor: | 2-HYDROXYETHYL DISULFIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5'-O-(glycylsulfamoyl)adenosine, ... | | Authors: | Guo, M, Yang, X.-L, Schimmel, P. | | Deposit date: | 2009-06-22 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Paradox of mistranslation of serine for alanine caused by AlaRS recognition dilemma.
Nature, 462, 2009
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7HLS
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z29177127 | | Descriptor: | 1,2-ETHANEDIOL, 3-(2-methylpropanamido)benzamide, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3OV7
 | | How the CCA-Adding Enzyme Selects Adenine over Cytosine in Position 76 of tRNA | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CCA-Adding Enzyme, ... | | Authors: | Pan, B.C, Xiong, Y, Steitz, T.A. | | Deposit date: | 2010-09-15 | | Release date: | 2010-12-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | How the CCA-Adding Enzyme Selects Adenine over Cytosine at Position 76 of tRNA.
Science, 330, 2010
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7HLR
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1430613393 | | Descriptor: | 1,2-ETHANEDIOL, 3-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7HM6
 | | PanDDA analysis group deposition -- Crystal Structure of TRIM21 in complex with Z1172243962 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoro-N-(oxan-4-yl)pyridin-2-amine, E3 ubiquitin-protein ligase TRIM21, ... | | Authors: | Kim, Y, Marples, P, Fearon, D, von Delft, F, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-04 | | Release date: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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