6YM5
 
 | | Crystal structure of BAY-091 with PIP4K2A | | Descriptor: | (2~{R})-2-[[3-cyano-2-[4-(2-fluoranyl-3-methyl-phenyl)phenyl]-1,7-naphthyridin-4-yl]amino]butanoic acid, PHOSPHATE ION, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Holton, S.J, Wortmann, L, Braeuer, N, Irlbacher, H, Weiske, J, Lechner, C, Meier, R, Puetter, V, Christ, C, ter Laak, T, Lienau, P, Lesche, R, Nicke, B, Bauser, M, Haegebarth, A, von Nussbaum, F, Mumberg, D, Lemos, C. | | Deposit date: | 2020-04-07 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A.
J.Med.Chem., 64, 2021
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7Q6I
 | | Vibrio maritimus FtsA 1-396 ATP and FtsN 1-29, bent tetramers in double filament arrangement | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division protein FtsA, Cell division protein FtsN (polyAla model), ... | | Authors: | Nierhaus, T, Kureisaite-Ciziene, D, Lowe, J. | | Deposit date: | 2021-11-07 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Bacterial divisome protein FtsA forms curved antiparallel double filaments when binding to FtsN.
Nat Microbiol, 7, 2022
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7QSB
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8SDD
 | | Crystal structure of fluoroacetate dehalogenase Daro3835 H274N mutant with D107-glycolyl intermediate | | Descriptor: | Alpha/beta hydrolase fold protein | | Authors: | Stogios, P.J, Skarina, T, Khusnutdinova, A, Iakounine, A, Savchenko, A. | | Deposit date: | 2023-04-06 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into hydrolytic defluorination of difluoroacetate by microbial fluoroacetate dehalogenases.
Febs J., 290, 2023
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8AIK
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7LAV
 | | Pseudomonas fluorescens G150T isocyanide hydratase (G150T-1) at 274K, Refmac5-refined | | Descriptor: | Isonitrile hydratase InhA | | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | | Deposit date: | 2021-01-06 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
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6QAW
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, [1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylazanium | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6FW3
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-007 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2018-03-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-007
To be published
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6BWM
 | | Crystal structure of the TRPV2 ion channel | | Descriptor: | CALCIUM ION, Transient receptor potential cation channel subfamily V member 2 | | Authors: | Zubcevic, L, Le, S, Yang, H, Lee, S.Y. | | Deposit date: | 2017-12-15 | | Release date: | 2018-05-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | Conformational plasticity in the selectivity filter of the TRPV2 ion channel.
Nat. Struct. Mol. Biol., 25, 2018
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5V23
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6YGQ
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6FW9
 | | Crystal structure of L-tryptophan oxidase VioA from Chromobacterium violaceum in complex with 6-Fluoro-L-Tryptophan | | Descriptor: | 6-FLUORO-L-TRYPTOPHAN, FLAVIN-ADENINE DINUCLEOTIDE, Flavin-dependent L-tryptophan oxidase VioA, ... | | Authors: | Lai, H.E, Morgan, M, Moore, S, Freemont, P. | | Deposit date: | 2018-03-05 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.739 Å) | | Cite: | A GenoChemetic strategy for derivatization of the violacein natural product scaffold
Biorxiv, 2019
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8SSH
 | | MtrR from Neisseria gonorrhoeae bound to Ethinyl Estradiol | | Descriptor: | Ethinyl estradiol, HTH-type transcriptional regulator MtrR, PHOSPHATE ION | | Authors: | Hooks, G.M, Brennan, R.G. | | Deposit date: | 2023-05-08 | | Release date: | 2024-02-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Hormonal steroids induce multidrug resistance and stress response genes in Neisseria gonorrhoeae by binding to MtrR.
Nat Commun, 15, 2024
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5UNV
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[3-((methylamino)methyl)phenethyl]quinolin-2-amine | | Descriptor: | 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-01-31 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
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7QXD
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8RV6
 | | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 2 | | Descriptor: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid, ... | | Authors: | Kalnins, G. | | Deposit date: | 2024-01-31 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | SARS-CoV-2 nsp16-nsp10 in complex with SAM derivative inhibitor 3
To Be Published
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6FRH
 | | Crystal structure of Ssp DnaB Mini-Intein variant M86 | | Descriptor: | Replicative DNA helicase,Replicative DNA helicase | | Authors: | Popp, M.A, Blankenfeldt, W, Gazdag, M.E, Matern, J.J.C, Mootz, H.D. | | Deposit date: | 2018-02-15 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A functional interplay between intein and extein sequences in protein splicing compensates for the essential block B histidine.
Chem Sci, 10, 2019
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7LAX
 | | Pseudomonas fluorescens G150T isocyanide hydratase (G150T-2) at 274K, Refmac5-refined | | Descriptor: | Isonitrile hydratase InhA | | Authors: | Su, Z, Dasgupta, M, Poitevin, F, Mathews, I.I, van den Bedem, H, Wall, M.E, Yoon, C.H, Wilson, M.A. | | Deposit date: | 2021-01-07 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
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6QBC
 | | structure of anti-Mcl1 Fab | | Descriptor: | Anti-Mcl1 Fab Heavy Chain, Anti-Mcl1 Fab Light Chain | | Authors: | Luptak, J. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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6FWW
 | | GFP/KKK. A redesigned GFP with improved solubility | | Descriptor: | Green fluorescent protein | | Authors: | Varejao, N, Lascorz, J, Gil-Garcia, M, Diaz-Caballero, M, Navarro, S, Ventura, S, Reverter, D. | | Deposit date: | 2018-03-07 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.131 Å) | | Cite: | Combining Structural Aggregation Propensity and Stability Predictions To Redesign Protein Solubility.
Mol. Pharm., 15, 2018
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8ADM
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7LDM
 | | G150T Pseudomonas fluorescens isocyanide hydratase (G150T-1) at 274K, Phenix-refined | | Descriptor: | Isonitrile hydratase InhA | | Authors: | Su, Z, Dasgupta, M, Yoon, C.H, Wilson, M.A. | | Deposit date: | 2021-01-13 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Reproducibility of protein x-ray diffuse scattering and potential utility for modeling atomic displacement parameters.
Struct Dyn., 8, 2021
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8B06
 | | TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 25 sec | | Descriptor: | CESIUM ION, CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Mehrabi, P, Sung, S, von Stetten, D, Prester, A, Hatton, C.E, Kleine-Dopke, S, Berkes, A, Gore, G, Leimkohl, J.P, Schikora, H, Kollewe, M, Rohde, H, Wilmanns, M, Tellkamp, F, Schulz, E.C. | | Deposit date: | 2022-09-07 | | Release date: | 2023-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Millisecond cryo-trapping by the spitrobot crystal plunger simplifies time-resolved crystallography.
Nat Commun, 14, 2023
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6QJJ
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5UO9
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2017-01-31 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
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