8BQR
| Hen Egg-White Lysozyme (HEWL) complexed with biotin-functionalised Anderson-Evans polyoxometalate | Descriptor: | Anderson-Evans polyoxometalate (biotin-functionalised), CALCIUM ION, Lysozyme C | Authors: | Lentink, S, Salazar Marcano, D.E, Moussawi, M.A, Vandebroek, L, Van Meervelt, L, Parac-Vogt, T.N. | Deposit date: | 2022-11-21 | Release date: | 2023-03-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Fine-tuning non-covalent interactions between hybrid metal-oxo clusters and proteins. Faraday Disc.Chem.Soc, 244, 2023
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3K73
| Crystal Structure of Phosphate bound Holo Glyceraldehyde-3-phosphate dehydrogenase 1 from MRSA252 at 2.5 Angstrom resolution | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PHOSPHATE ION | Authors: | Mukherjee, S, Dutta, D, Saha, B, Das, A.K. | Deposit date: | 2009-10-12 | Release date: | 2010-08-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of glyceraldehyde-3-phosphate dehydrogenase 1 from methicillin-resistant Staphylococcus aureus MRSA252 provides novel insights into substrate binding and catalytic mechanism. J.Mol.Biol., 401, 2010
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5QH1
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000181 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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8BR9
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5QHH
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000443a | Descriptor: | 2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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8BBS
| Structure of AKR1C3 in complex with a bile acid fused tetrazole inhibitor | Descriptor: | (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Petri, E.T, Skerlova, J, Marinovic, M, Brynda, J, Kugler, M, Skoric, D, Bekic, S, Celic, A.S, Rezacova, P. | Deposit date: | 2022-10-14 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | X-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis. Rsc Med Chem, 14, 2023
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3K83
| Crystal Structure Analysis of a Biphenyl/Oxazole/Carboxypyridine alpha-ketoheterocycle Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase | Descriptor: | 1-DODECANOL, 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | Authors: | Mileni, M, Stevens, R.C, Boger, D.L. | Deposit date: | 2009-10-13 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | X-ray crystallographic analysis of alpha-ketoheterocycle inhibitors bound to a humanized variant of fatty acid amide hydrolase. J.Med.Chem., 53, 2010
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6Z0L
| Het-N2 - De novo designed three-helix heterodimer with Cysteine at the N2 position of the alpha-helix | Descriptor: | CADMIUM ION, Cys-N2 Strand, Positive Strand, ... | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V. | Deposit date: | 2020-05-09 | Release date: | 2021-03-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site. J.Am.Chem.Soc., 143, 2021
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6Z0M
| Het-Ncap - De novo designed three-helix heterodimer with Cysteine at the Ncap position of the alpha-helix | Descriptor: | Cys-Ncap strand, Positive Strand, SULFATE ION, ... | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V. | Deposit date: | 2020-05-09 | Release date: | 2021-03-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site. J.Am.Chem.Soc., 143, 2021
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6EL2
| SaFadR_lauroyl_CoA complex | Descriptor: | DODECYL-COA, Transcriptional regulator TetR family | Authors: | Valegard, K. | Deposit date: | 2017-09-27 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A TetR-family transcription factor regulates fatty acid metabolism in the archaeal model organism Sulfolobus acidocaldarius. Nat Commun, 10, 2019
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2XKV
| Atomic Model of the SRP-FtsY Early Conformation | Descriptor: | 4.5S RNA, CELL DIVISION PROTEIN FTSY, SIGNAL RECOGNITION PARTICLE PROTEIN | Authors: | Estrozi, L.F, Boehringer, D, Shan, S.-o, Ban, N, Schaffitzel, C. | Deposit date: | 2010-07-13 | Release date: | 2010-12-15 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (13.5 Å) | Cite: | Cryo-Em Structure of the E. Coli Translating Ribosome in Complex with Srp and its Receptor. Nat.Struct.Mol.Biol., 18, 2011
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3KK6
| Crystal Structure of Cyclooxygenase-1 in complex with celecoxib | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, CITRATE ANION, ... | Authors: | Sidhu, R.S. | Deposit date: | 2009-11-04 | Release date: | 2009-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Coxibs interfere with the action of aspirin by binding tightly to one monomer of cyclooxygenase-1. Proc.Natl.Acad.Sci.USA, 107, 2010
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3KL3
| Crystal structure of Ligand bound XynC | Descriptor: | D-HISTIDINE, Glucuronoxylanase xynC, TETRAETHYLENE GLYCOL, ... | Authors: | St John, F.J, Hurlbert, J.C, Pozharski, E. | Deposit date: | 2009-11-06 | Release date: | 2010-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Ligand bound structures of a glycosyl hydrolase family 30 glucuronoxylan xylanohydrolase. J.Mol.Biol., 407, 2011
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8BCR
| DENV3 Methyltransferase in complexed with AT-9010 and SAH | Descriptor: | Genome polyprotein, PHOSPHATE ION, S-ADENOSYL-L-HOMOCYSTEINE, ... | Authors: | Gauffre, P, Fattorini, V, Canard, B, Ferron, F. | Deposit date: | 2022-10-17 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | AT-752 targets multiple sites and activities on the Dengue virus replication enzyme NS5. Antiviral Res., 212, 2023
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6ZBO
| HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with 1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol (Molidustat) | Descriptor: | 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol, CHLORIDE ION, Egl nine homolog 1, ... | Authors: | Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Holt-Martyn, J.P, Schofield, C.J. | Deposit date: | 2020-06-08 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat. Chemmedchem, 16, 2021
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2KDP
| Solution Structure of the SAP30 zinc finger motif | Descriptor: | Histone deacetylase complex subunit SAP30, ZINC ION | Authors: | He, Y, Imhoff, R, Sahu, A, Radhakrishnan, I. | Deposit date: | 2009-01-14 | Release date: | 2009-03-17 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Solution structure of a novel zinc finger motif in the SAP30 polypeptide of the Sin3 corepressor complex and its potential role in nucleic acid recognition Nucleic Acids Res., 37, 2009
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8BQ5
| Cryo-EM structure of the Arabidopsis thaliana I+III2 supercomplex (Complete conformation 1 composition) | Descriptor: | 2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE, AT3G07480.1, Acyl carrier protein 1, ... | Authors: | Klusch, N, Kuehlbrandt, W. | Deposit date: | 2022-11-18 | Release date: | 2023-03-22 | Method: | ELECTRON MICROSCOPY (2.73 Å) | Cite: | Cryo-EM structure of the respiratory I + III 2 supercomplex from Arabidopsis thaliana at 2 angstrom resolution. Nat.Plants, 9, 2023
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5QGH
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000420a | Descriptor: | (2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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3KG1
| Crystal structure of SnoaB, a cofactor-independent oxygenase from Streptomyces nogalater, mutant N63A | Descriptor: | CHLORIDE ION, SnoaB | Authors: | Koskiniemi, H, Grocholski, T, Lindqvist, Y, Mantsala, P, Niemi, J, Schneider, G. | Deposit date: | 2009-10-28 | Release date: | 2010-01-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the cofactor-independent monooxygenase SnoaB from Streptomyces nogalater: implications for the reaction mechanism Biochemistry, 49, 2010
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6ZBN
| HIF Prolyl Hydroxylase 2 (PHD2/EGLN1) in complex with tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate (IOX4) | Descriptor: | Egl nine homolog 1, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Figg Jr, W.D, McDonough, M.A, Nakashima, Y, Schofield, C.J. | Deposit date: | 2020-06-08 | Release date: | 2021-04-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural Basis of Prolyl Hydroxylase Domain Inhibition by Molidustat. Chemmedchem, 16, 2021
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5QGR
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000022a | Descriptor: | 5-(pyridin-2-yl)thiophene-2-carbothioamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH5
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000224a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(1,2-oxazol-3-yl)-2-phenylacetamide, ... | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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6ZH7
| Crystal structure of fatty acid photodecarboxylase in the dark state determined by serial femtosecond crystallography at room temperature | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | Authors: | Hadjidemetriou, K, Coquelle, N, Weik, M, Schlichting, I, Barends, T.R.M, Colletier, J.P. | Deposit date: | 2020-06-21 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mechanism and dynamics of fatty acid photodecarboxylase. Science, 372, 2021
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6Z5F
| CRYSTAL STRUCTURE OF RAT PEROXISOMAL MULTIFUNCTIONAL ENZYME TYPE-1 (RPMFE1) COMPLEXED WITH 3-KETODECANOYL-COA AND OXIDISED NICOTINAMIDE ADENINE DINUCLEOTIDE | Descriptor: | 3-KETO-DECANOYL-COA, GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Wierenga, R.K, Sridhar, S, Kiema, T.R. | Deposit date: | 2020-05-26 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystallographic binding studies of rat peroxisomal multifunctional enzyme type 1 with 3-ketodecanoyl-CoA: capturing active and inactive states of its hydratase and dehydrogenase catalytic sites. Acta Crystallogr D Struct Biol, 76, 2020
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8BRT
| Crystal structure of a variant of penicillin G acylase from Bacillaceae i. s. sp. FJAT-27231 with reduced surface entropy and additionally engineered crystal contact | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | Authors: | Wichmann, J, Mayer, J, Mattes, H, Lukat, P, Blankenfeldt, W, Biedendieck, R. | Deposit date: | 2022-11-23 | Release date: | 2023-05-03 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Multistep Engineering of a Penicillin G Acylase for Systematic Improvement of Crystallization Efficiency Cryst.Growth Des., 2023
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