8OHH
 
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry G05 | | Descriptor: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, N-phenyl-N'-propan-2-ylurea | | Authors: | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | Deposit date: | 2023-03-21 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry G05
To Be Published
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8P5L
 | | Kinase domain of mutant human ULK1 in complex with compound MRT67307 | | Descriptor: | MAGNESIUM ION, N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase ULK1 | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5G
 | | Kinase domain of wild type human ULK1 in complex with compound CCT241533 | | Descriptor: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, SODIUM ION, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.019 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5J
 | | Kinase domain of mutant human ULK1 in complex with compound WZ4003 | | Descriptor: | MAGNESIUM ION, SODIUM ION, Serine/threonine-protein kinase ULK1, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.164 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5K
 | | Kinase domain of mutant human ULK1 in complex with compound MRT68921 | | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.209 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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7W3W
 | | X-ray structure of apo-VmFbpA, a ferric ion-binding protein from Vibrio metschnikovii | | Descriptor: | Iron-utilization periplasmic protein | | Authors: | Lu, P, Sui, M, Zhang, M, Nagata, K. | | Deposit date: | 2021-11-26 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.858 Å) | | Cite: | Rosmarinic Acid and Sodium Citrate Have a Synergistic Bacteriostatic Effect against Vibrio Species by Inhibiting Iron Uptake.
Int J Mol Sci, 22, 2021
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8P5H
 | | Kinase domain of mutant human ULK1 in complex with compound CCT241533 | | Descriptor: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, SODIUM ION, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.941 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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8P5I
 | | Kinase domain of mutant human ULK1 in complex with compound XMD-17-51 | | Descriptor: | 5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Battista, T, Semrau, M.S, Heroux, A, Lolli, G, Storici, P. | | Deposit date: | 2023-05-24 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.829 Å) | | Cite: | Crystal structures of ULK1 in complex with KCGS compounds
To Be Published
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4TNO
 | | Hypothetical protein PF1117 from Pyrococcus Furiosus: Structure solved by sulfur-SAD using Swiss Light Source Data | | Descriptor: | CHLORIDE ION, CRISPR-associated endoribonuclease Cas2 | | Authors: | Weinert, T, Waltersperger, S, Olieric, V, Panepucci, E, Chen, L, Rose, J.P, Wang, M, Wang, B.C, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2014-06-04 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Fast native-SAD phasing for routine macromolecular structure determination.
Nat.Methods, 12, 2015
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7Z2K
 | | Crystal structure of SARS-CoV-2 Main Protease in orthorhombic space group p212121 | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-02-28 | | Release date: | 2023-03-22 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Nat Commun, 15, 2024
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1BGO
 | | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR | | Descriptor: | 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE, CATHEPSIN K | | Authors: | Desjarlais, R.L, Yamashita, D.S, Oh, H.-J, Bondinell, W.E, Uzinskas, I.N, Erhard, K.F, Allen, A.C, Haltiwanger, R.C, Zhao, B, Smith, W.W, Abdel-Meguid, S.S, D'Alessio, K, Janson, C.A, Mcqueney, M.S, Tomaszek, T.A, Levy, M.A, Veber, D.F. | | Deposit date: | 1998-05-29 | | Release date: | 1999-06-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Use of X-Ray Co-Crystal Structures and Molecular Modeling to Design Potent and Selective Non-Peptide Inhibitors of Cathepsin K
J.Am.Chem.Soc., 120, 1998
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3LYR
 | | Human Early B-cell Factor 1 (EBF1) DNA-binding domain | | Descriptor: | AMMONIUM ION, SULFATE ION, Transcription factor COE1, ... | | Authors: | Siponen, M.I, Wisniewska, M, Arrowsmith, C.H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kraulis, P, Kotenyova, T, Markova, N, Moche, M, Nordlund, P, Nyman, T, Persson, C, Schuler, H, Schutz, P, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Berglund, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-02-28 | | Release date: | 2010-03-16 | | Last modified: | 2014-10-08 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Structural Determination of Functional Domains in Early B-cell Factor (EBF) Family of Transcription Factors Reveals Similarities to Rel DNA-binding Proteins and a Novel Dimerization Motif.
J.Biol.Chem., 285, 2010
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6IBX
 | | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 5 | | Descriptor: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | | Deposit date: | 2018-12-01 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Bioorg. Med. Chem. Lett., 29, 2019
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8BXX
 | | Crystal structure of formate dehydrogenase FDH2 enzyme from Granulicella mallensis MP5ACTX8 in complex with NAD and azide. | | Descriptor: | 1,2-ETHANEDIOL, AZIDE ION, Formate dehydrogenase, ... | | Authors: | Robescu, M.S, Rubini, R, Filippini, F, Bergantino, B, Cendron, L. | | Deposit date: | 2022-12-10 | | Release date: | 2023-01-18 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | From the amelioration of a NADP+-dependent formate dehydrogenase to the discovery of a new enzyme: round trip from theory to practice
ChemCatChem, 2020
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1BIN
 | | LEGHEMOGLOBIN A (ACETOMET) | | Descriptor: | ACETATE ION, LEGHEMOGLOBIN A, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Brucker, E.A, Hargrove, M.S, Phillips Jr, G.N. | | Deposit date: | 1996-08-23 | | Release date: | 1997-03-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Characterization of recombinant soybean leghemoglobin a and apolar distal histidine mutants.
J.Mol.Biol., 266, 1997
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4TRP
 | | Crystal structure of monoclonal antibody against neuroblastoma associated antigen. | | Descriptor: | Heavy chain of monoclonal antibody against neuroblastoma associated antigen, Light chain of monoclonal antibody against neuroblastoma associated antigen | | Authors: | Horwacik, I, Golik, P, Grudnik, P, Zdzalik, M, Rokita, H, Dubin, G. | | Deposit date: | 2014-06-17 | | Release date: | 2015-07-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structural Basis of GD2 Ganglioside and Mimetic Peptide Recognition by 14G2a Antibody.
Mol.Cell Proteomics, 14, 2015
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7AT6
 | | Structure of thaumatin collected by femtosecond serial crystallography on a COC membrane | | Descriptor: | L(+)-TARTARIC ACID, R-1,2-PROPANEDIOL, SODIUM ION, ... | | Authors: | Martiel, I, Marsh, M, Vera, L, Huang, C.Y, Olieric, V, Leonarski, P, Nass, K, Padeste, C, Karpik, A, Wang, M, Pedrini, B. | | Deposit date: | 2020-10-29 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Commissioning results from the SwissMX instrument for fixed target macromolecular crystallography at SwissFEL
To Be Published
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6YEH
 | | Arabidopsis thaliana glutamate dehydrogenase isoform 1 in apo form | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Glutamate dehydrogenase 1, POTASSIUM ION | | Authors: | Ruszkowski, M, Grzechowiak, M, Jaskolski, M. | | Deposit date: | 2020-03-24 | | Release date: | 2020-05-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural Studies of Glutamate Dehydrogenase (Isoform 1) FromArabidopsis thaliana, an Important Enzyme at the Branch-Point Between Carbon and Nitrogen Metabolism.
Front Plant Sci, 11, 2020
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6YCS
 | | Human Transcription Cofactor PC4 DNA-binding domain in complex with full phosphorothioate 5-10-5 2'-O-methyl DNA gapmer antisense oligonucleotide. | | Descriptor: | DNA (5'-D(P*(OKQ))-D(P*(OKT))-R(P*(RFJ))-D(*(OKQ)P*(OKT)P*(AS)P*(GS)P*(OKN)P*(OKN)P*(PST)P*(OKN)P*(PST)P*(GS)P*(GS)P*(AS)P*(OKT)P*(OKT))-3'), PC4 protein, SODIUM ION, ... | | Authors: | Hyjek-Skladanowska, M, Vickers, T.A, Napiorkowska, A, Anderson, B, Tanowitz, M, Crooke, S.T, Liang, X, Seth, P.P, Nowotny, M. | | Deposit date: | 2020-03-19 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Origins of the Increased Affinity of Phosphorothioate-Modified Therapeutic Nucleic Acids for Proteins.
J.Am.Chem.Soc., 142, 2020
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7PVO
 | | Adenylosuccinate Synthetase from H. pylori in complex with IMP | | Descriptor: | Adenylosuccinate synthetase, INOSINIC ACID, SULFATE ION | | Authors: | Narczyk, M, Bzowska, A, Maksymiuk, W. | | Deposit date: | 2021-10-05 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The pursuit of new alternative ways to eradicate Helicobacter pylori continues: Detailed characterization of interactions in the adenylosuccinate synthetase active site.
Int.J.Biol.Macromol., 226, 2023
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8SKQ
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8PH4
 | | Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MALONATE ION, ... | | Authors: | Barthel, T, Altincekic, N, Jores, N, Wollenhaupt, J, Weiss, M.S, Schwalbe, H. | | Deposit date: | 2023-06-18 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies.
Acs Chem.Biol., 19, 2024
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7PV7
 | | Crystal structure of dimeric Porphyromonas gingivalis PorX, a type 9 secretion system response regulator. | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Schmitz, C.A, Madej, M, Potempa, J, Sola, M. | | Deposit date: | 2021-10-01 | | Release date: | 2022-12-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Response regulator PorX coordinates oligonucleotide signalling and gene expression to control the secretion of virulence factors.
Nucleic Acids Res., 50, 2022
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7PVA
 | | 1.9 Angstrom crystal structure of dimeric PorX, co-crystallized in the presence of zinc | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Schmitz, C.A, Madej, M, Potempa, J, Sola, M. | | Deposit date: | 2021-10-01 | | Release date: | 2022-12-14 | | Last modified: | 2022-12-28 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Response regulator PorX coordinates oligonucleotide signalling and gene expression to control the secretion of virulence factors.
Nucleic Acids Res., 50, 2022
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7PVK
 | | X-ray structure of dimeric PorX (T272A mutant), in complex with pGpG. | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Schmitz, C.A, Madej, M, Potempa, J, Sola, M. | | Deposit date: | 2021-10-04 | | Release date: | 2022-12-14 | | Last modified: | 2023-01-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Response regulator PorX coordinates oligonucleotide signalling and gene expression to control the secretion of virulence factors
Nucleic Acids Res., 50, 2022
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