8C1G
 
 | | Aurora A kinase in complex with TPX2-inhibitor 7 | | Descriptor: | (1~{R},2~{R})-cyclohexane-1,2-dicarboxylic acid, 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide, ACETATE ION, ... | | Authors: | Fischer, G, Rocaboy, M, Blaszczyk, B, Moschetti, T, Wang, X, Scott, D.E, Coyne, A.G, Dagostin, C, Rooney, T, Bayly, A, Feng, J, Asteian, A, Alcaide-Lopez, A, Stockwell, S, Skidmore, J, Venkitaraman, A.R, Abell, C, Blundell, T.L, Hyvonen, M. | | Deposit date: | 2022-12-20 | | Release date: | 2024-01-10 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Selective Aurora A-TPX2 Interaction Inhibitors Have In Vivo Efficacy as Targeted Antimitotic Agents.
J.Med.Chem., 67, 2024
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6IGW
 | | MPZL1 mutant - S86G, V145G, Q146K,P147T,G148S | | Descriptor: | Myelin protein zero-like protein 1 | | Authors: | Yu, T. | | Deposit date: | 2018-09-26 | | Release date: | 2018-11-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.979 Å) | | Cite: | Structural and biochemical studies of the extracellular domain of Myelin protein zero-like protein 1
Biochem. Biophys. Res. Commun., 506, 2018
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6SFE
 | | CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 7 | | Descriptor: | (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Sanz-Gaitero, M, Lence, E, Maneiro, M, Thompson, R, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2019-08-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Chemistry, 26, 2020
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5KI6
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5JVX
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8CO4
 | | Crystal structure of apo S-nitrosoglutathione reductase from Arabidopsis thalina | | Descriptor: | 1,2-ETHANEDIOL, Alcohol dehydrogenase class-3, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Fermani, S, Fanti, S, Carloni, G, Rossi, J, Falini, G, Zaffagnini, M. | | Deposit date: | 2023-02-27 | | Release date: | 2024-02-21 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and biochemical characterization of Arabidopsis alcohol dehydrogenases reveals distinct functional properties but similar redox sensitivity.
Plant J., 118, 2024
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6RVQ
 | | SaFtsz-GDP-EthGLy | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cell division protein FtsZ, ... | | Authors: | Fernandez-Tornero, C, Andreu, J.M. | | Deposit date: | 2019-05-31 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.136 Å) | | Cite: | Nucleotide-induced folding of cell division protein FtsZ from Staphylococcus aureus.
Febs J., 287, 2020
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5LBD
 | | Crystal structure of the N-domain of HMA6, a copper-transporting P-type ATPase | | Descriptor: | 1,2-ETHANEDIOL, AMMONIUM ION, CHLORIDE ION, ... | | Authors: | Mayerhofer, H, Ravaud, S, Pebay-Peyroula, E. | | Deposit date: | 2016-06-15 | | Release date: | 2017-08-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Insights into the Nucleotide-Binding Domains of the P1B-type ATPases HMA6 and HMA8 from Arabidopsis thaliana.
PLoS ONE, 11, 2016
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6I6T
 | | SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Alen, J, Schade, M, Wagener, M, Blaesse, M. | | Deposit date: | 2018-11-15 | | Release date: | 2019-07-10 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
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4TXW
 | | Crystal structure of CBM32-4 from the Clostridium perfringens NagH | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Hyaluronoglucosaminidase | | Authors: | Grondin, J.M, Ficko-Blean, E, Boraston, A.B, Smith, S.P. | | Deposit date: | 2014-07-07 | | Release date: | 2015-12-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Solution Structure and Dynamics of Full-length GH84A, a multimodular B-N-acetylglucosaminidase from Clostridium perfringens
To Be Published
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8DYE
 | | Crystal structure of human SDHA-SDHAF4 assembly intermediate | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Sharma, P, Maklashina, E, Cecchini, G, Iverson, T.M. | | Deposit date: | 2022-08-04 | | Release date: | 2024-01-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Disordered-to-ordered transitions in assembly factors allow the complex II catalytic subunit to switch binding partners.
Nat Commun, 15, 2024
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8DYD
 | | Crystal structure of human SDHA-SDHAF2-SDHAF4 assembly intermediate | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sharma, P, Maklashina, E, Cecchini, G, Iverson, T.M. | | Deposit date: | 2022-08-04 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Disordered-to-ordered transitions in assembly factors allow the complex II catalytic subunit to switch binding partners.
Nat Commun, 15, 2024
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9IVY
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6GTA
 | | Alpha-galactosidase mutant D378A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 3,5 difluorophenyl leaving group | | Descriptor: | (1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, Alpha-galactosidase, MAGNESIUM ION, ... | | Authors: | Gloster, T.M, Pengelly, R.J. | | Deposit date: | 2018-06-17 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level.
Nat Commun, 9, 2018
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9G0U
 | | Human LTC4 synthase in complex with AZD9898 | | Descriptor: | (1~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid, DODECYL-BETA-D-MALTOSIDE, Leukotriene C4 synthase, ... | | Authors: | Srinivas, H. | | Deposit date: | 2024-07-08 | | Release date: | 2025-02-26 | | Last modified: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of GJG057, a Potent and Highly Selective Inhibitor of Leukotriene C4 Synthase.
J.Med.Chem., 68, 2025
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6SFH
 | | CRYSTAL STRUCTURE OF DHQ1 FROM Staphylococcus aureus COVALENTLY MODIFIED BY LIGAND 7 | | Descriptor: | (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase, LITHIUM ION, ... | | Authors: | Sanz-Gaitero, M, Lence, E, Maneiro, M, Thompson, R, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2019-08-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Chemistry, 26, 2020
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9FDW
 | | Crystal structure of human Sirt2 in complex with a 3-chlorobenzamide-based fragment inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-chloranyl-~{N}-(pyridin-2-ylmethyl)benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Friedrich, F, Einsle, O, Jung, M. | | Deposit date: | 2024-05-17 | | Release date: | 2025-05-28 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Efficient Crystallization of Apo Sirt2 for Small-Molecule Soaking and Structural Analysis of Ligand Interactions.
J.Med.Chem., 68, 2025
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9FDR
 | | Crystal structure of human Sirt2 in apo form with opened selectivity pocket | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Friedrich, F, Einsle, O, Jung, M. | | Deposit date: | 2024-05-17 | | Release date: | 2025-05-28 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Efficient Crystallization of Apo Sirt2 for Small-Molecule Soaking and Structural Analysis of Ligand Interactions.
J.Med.Chem., 68, 2025
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9FRU
 | | Crystal structure of human Sirt2 in complex with a pyrazole-based fragment inhibitor and NAD+ | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, NAD-dependent protein deacetylase sirtuin-2, ... | | Authors: | Friedrich, F, Einsle, O, Jung, M. | | Deposit date: | 2024-06-19 | | Release date: | 2025-06-04 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Efficient Crystallization of Apo Sirt2 for Small-Molecule Soaking and Structural Analysis of Ligand Interactions.
J.Med.Chem., 68, 2025
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4UP3
 | | Crystal structure of the mutant C140S,C286Q thioredoxin reductase from Entamoeba histolytica | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Podust, L.M, Vieira, D.F. | | Deposit date: | 2014-06-11 | | Release date: | 2015-07-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
J.Struct.Biol., 194, 2016
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6CE8
 | | Crystal structure of fragment 2-(Benzo[d]thiazol-2-yl)acetic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | (1,3-benzothiazol-2-yl)acetic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-11 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors.
J. Med. Chem., 61, 2018
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7M8S
 | | Crystal Structure of HLA-A*02:01 in complex with KLNDLCFTNV, an 10-mer epitope from SARS-CoV-2 Spike (S386-395) | | Descriptor: | Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ... | | Authors: | Gras, S, Nguyen, A.T, Szeto, C. | | Deposit date: | 2021-03-30 | | Release date: | 2021-06-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | SARS-CoV-2 Spike-Derived Peptides Presented by HLA Molecules
Biophysica, 1, 2021
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6G7D
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6STV
 | | Adenovirus 29 Fiber Knob protein | | Descriptor: | Fiber, GLYCEROL, PHOSPHATE ION | | Authors: | Mundy, R.M, Baker, A.T, Rizkallah, P.J, Parker, A.L. | | Deposit date: | 2019-09-11 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Broad sialic acid usage amongst species D human adenovirus
npj Viruses, 1, 2023
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9FU3
 | | Closed CODH/ACS in the methylated state | | Descriptor: | CO-methylating acetyl-CoA synthase, Carbon monoxide dehydrogenase, Fe(3)-Ni(1)-S(4) cluster, ... | | Authors: | Ruickoldt, J, Wendler, P, Dobbek, H. | | Deposit date: | 2024-06-26 | | Release date: | 2025-07-09 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (2.35 Å) | | Cite: | Ligand binding to a Ni-Fe cluster orchestrates conformational changes of the CO-dehydrogenase-acetyl-CoA synthase complex.
Nat Catal, 8, 2025
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