5B5K
 
 | | Crystal structure of Izumo1, the mammalian sperm ligand for egg Juno | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Izumo sperm-egg fusion protein 1 | | Authors: | Nishimura, K, Han, L, De Sanctis, D, Jovine, L. | | Deposit date: | 2016-05-11 | | Release date: | 2016-07-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structure of sperm Izumo1 reveals unexpected similarities with Plasmodium invasion proteins.
Curr.Biol., 26, 2016
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3NEH
 | | Crystal structure of the protein LMO2462 from Listeria monocytogenes complexed with ZN and phosphonate mimic of dipeptide L-Leu-D-Ala | | Descriptor: | (2R)-3-[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]-2-methylpropanoic acid, Renal dipeptidase family protein, ZINC ION | | Authors: | Fedorov, A.A, Fedorov, E.V, Cummings, J, Raushel, F.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2010-06-08 | | Release date: | 2010-06-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.642 Å) | | Cite: | Crystal structure of the protein LMO2462 from Listeria monocytogenes
complexed with ZN and phosphonate mimic of dipeptide L-Leu-D-Ala
To be Published
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4P90
 | | Crystal structure of the kinase domain of human PAK1 in complex with compound 15 | | Descriptor: | Serine/threonine-protein kinase PAK 1, [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-04-01 | | Release date: | 2014-09-10 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity.
MEDCHEMCOMM, 2014
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1W9B
 | | S. alba myrosinase in complex with carba-glucotropaeolin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBA-GLUCOTROPAEOLIN, ... | | Authors: | Bourderioux, A, Lefoix, M, Gueyrard, D, Tatibouet, A, Cottaz, S, Arzt, S, Burmeister, W.P, Rollin, P. | | Deposit date: | 2004-10-08 | | Release date: | 2005-05-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The glucosinolate-myrosinase system. New insights into enzyme-substrate interactions by use of simplified inhibitors.
Org. Biomol. Chem., 3, 2005
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7UDO
 | | Crystal structure of designed helical repeat protein RPB_LRP2_R4 (proteolysis fragment?), forming pseudopolymeric filaments | | Descriptor: | 1,2-ETHANEDIOL, Designed helical repeat protein (DHR) RPB_LRP2_R4, PHOSPHATE ION | | Authors: | Redler, R.L, Chang, Y, Bhabha, G, Ekiert, D.C. | | Deposit date: | 2022-03-20 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | De novo design of modular peptide-binding proteins by superhelical matching.
Nature, 616, 2023
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1B6A
 | | HUMAN METHIONINE AMINOPEPTIDASE 2 COMPLEXED WITH TNP-470 | | Descriptor: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate, COBALT (II) ION, METHIONINE AMINOPEPTIDASE | | Authors: | Liu, S, Clardy, J.C. | | Deposit date: | 1999-01-13 | | Release date: | 2000-01-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of human methionine aminopeptidase-2 complexed with fumagillin.
Science, 282, 1998
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5U94
 | | Crystal structure of the Mycobacterium tuberculosis PASTA kinase PknB in complex with the potential theraputic kinase inhibitor GSK690693. | | Descriptor: | 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Wlodarchak, N, Satyshur, K, Striker, R. | | Deposit date: | 2016-12-15 | | Release date: | 2017-12-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | In Silico Screen and Structural Analysis Identifies Bacterial Kinase Inhibitors which Act with beta-Lactams To Inhibit Mycobacterial Growth.
Mol. Pharm., 15, 2018
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5YG1
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS704 | | Descriptor: | 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]propanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-09-22 | | Release date: | 2018-09-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | to be published
to be published
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5YJO
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4OAE
 | | Crystal structure of a GNAT superfamily acetyltransferase PA4794 C29A/C117A/Y128A mutant in complex with chloramphenicol | | Descriptor: | 1,2-ETHANEDIOL, CHLORAMPHENICOL, GNAT superfamily acetyltransferase PA4794, ... | | Authors: | Majorek, K.A, Chruszcz, M, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-01-04 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal structure of a GNAT superfamily acetyltransferase PA4794 C29A/C117A/Y128A mutant in complex with chloramphenicol
To be Published
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4BSM
 | | Crystal structure of the Nuclear Export Receptor CRM1 (exportin-1) lacking the C-terminal helical extension at 4.5A | | Descriptor: | EXPORTIN-1 | | Authors: | Dian, C, Bernaudat, F, Langer, K, Oliva, M.F, Fornerod, M, Schoehn, G, Muller, C.W, Petosa, C. | | Deposit date: | 2013-06-10 | | Release date: | 2013-07-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Structure of a Truncation Mutant of the Nuclear Export Factor Crm1 Provides Insights Into the Auto-Inhibitory Role of its C-Terminal Helix.
Structure, 21, 2013
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4CFC
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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6TS9
 | | Crystal structure of GES-5 carbapenemase | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Beta-lactamase, ... | | Authors: | Maso, L, Tondi, D, Klein, R, Montanari, M, Bellio, C, Celenza, G, Brenk, R, Cendron, L. | | Deposit date: | 2019-12-20 | | Release date: | 2020-03-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting the Class A Carbapenemase GES-5 via Virtual Screening.
Biomolecules, 10, 2020
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6LYM
 | | Crystal structure of D657A mutant of formylglycinamidine synthetase | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Sharma, N, Tanwar, A.S, Anand, R. | | Deposit date: | 2020-02-14 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Mechanism of Coordinated Gating and Signal Transduction in Purine Biosynthetic Enzyme Formylglycinamidine Synthetase.
Acs Catalysis, 12, 2022
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6LYO
 | | Crystal Structure of H296A mutant of Formylglycinamidine Synthetase | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Sharma, N, Tanwar, A.S, Anand, R. | | Deposit date: | 2020-02-15 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Mechanism of Coordinated Gating and Signal Transduction in Purine Biosynthetic Enzyme Formylglycinamidine Synthetase.
Acs Catalysis, 12, 2022
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5U23
 | | X-ray structure of the WlaRG aminotransferase from Campylobacter jejuni in complex with TDP-Qui3N | | Descriptor: | (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate, 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ... | | Authors: | Holden, H.M, Thoden, J.B, Dow, G.T, Gilbert, M. | | Deposit date: | 2016-11-29 | | Release date: | 2017-01-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural investigation on WlaRG from Campylobacter jejuni: A sugar aminotransferase.
Protein Sci., 26, 2017
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6LYL
 | | Crystal structure of S1052D mutant of Formylglycinamidine synthetase | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Sharma, N, Tanwar, A.S, Anand, R. | | Deposit date: | 2020-02-14 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mechanism of Coordinated Gating and Signal Transduction in Purine Biosynthetic Enzyme Formylglycinamidine Synthetase.
Acs Catalysis, 12, 2022
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5WZT
 | | Crystal structure of human secreted phospholipase A2 group IIE with Compound 14 | | Descriptor: | 2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid, CALCIUM ION, DIMETHYL SULFOXIDE, ... | | Authors: | Hou, S, Xu, J, Xu, T, Liu, J. | | Deposit date: | 2017-01-18 | | Release date: | 2018-01-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for functional selectivity and ligand recognition revealed by crystal structures of human secreted phospholipase A2 group IIE
Sci Rep, 7, 2017
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4PLG
 | | Crystal structure of ancestral apicomplexan lactate dehydrogenase with oxamate. | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, OXAMIC ACID, SODIUM ION, ... | | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | | Deposit date: | 2014-05-16 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.192 Å) | | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases.
Elife, 3, 2014
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7V6T
 | | Crystal structure of bacterial peptidase | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Murein DD-endopeptidase MepS/Murein LD-carboxypeptidase | | Authors: | Kim, Y, Lee, W.C. | | Deposit date: | 2021-08-20 | | Release date: | 2022-08-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.495 Å) | | Cite: | Crystal structure of bacterial DD-endopeptidase
To be published
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9H8I
 | | Crystallization of B. licheniformis levanase | | Descriptor: | 1,2-ETHANEDIOL, BICINE, CALCIUM ION, ... | | Authors: | Carr, S, Cruz-Migoni, A, Porras-Dominguez, J.R, Van den Ende, W, Lopez-Munguia Canales, A. | | Deposit date: | 2024-10-29 | | Release date: | 2025-04-30 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Understanding the Endo- and Exo-mechanisms Involved in the Enzymatic Hydrolysis of Levan and Inulin Polymers.
J.Agric.Food Chem., 73, 2025
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1FRT
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2XZI
 | | THE ASPERGILLUS FUMIGATUS SIALIDASE IS A KDNASE: STRUCTURAL AND MECHANISTIC INSIGHTS | | Descriptor: | EXTRACELLULAR SIALIDASE/NEURAMINIDASE, PUTATIVE, GLYCEROL, ... | | Authors: | Telford, J.C, Yeung, J.H.F, Kiefel, M.J, Watts, A.G, Hader, S, Chan, J, Bennet, A.J, Moore, M.M, Taylor, G.L. | | Deposit date: | 2010-11-26 | | Release date: | 2011-01-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The Aspergillus Fumigatus Sialidase is a Kdnase: Structural and Mechanistic Insights.
J.Biol.Chem., 286, 2011
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5WBR
 | | Structure of human Ketohexokinase complexed with hits from fragment screening | | Descriptor: | 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ... | | Authors: | Pandit, J. | | Deposit date: | 2017-06-29 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
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5W8Q
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