5AHF
| Crystal structure of Salmonella enterica HisA D7N with ProFAR | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, GLYCEROL, [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | Authors: | Soderholm, A, Guo, X, Newton, M.S, Evans, G.B, Nasvall, J, Patrick, W.M, Selmer, M. | Deposit date: | 2015-02-05 | Release date: | 2015-09-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.201 Å) | Cite: | Two-Step Ligand Binding in a Beta/Alpha8 Barrel Enzyme -Substrate-Bound Structures Shed New Light on the Catalytic Cycle of Hisa J.Biol.Chem., 290, 2015
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6H10
| Crystal Structure of KDM4D with tetrazolylhydrazide ligand NR073 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. | Deposit date: | 2018-07-10 | Release date: | 2020-01-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.104 Å) | Cite: | Crystal Structure of KDM4D with tetrazolylhydrazide ligand NR073 To be published
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4ZVZ
| Co-crystal structures of PP5 in complex with 5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid | Descriptor: | (1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, DI(HYDROXYETHYL)ETHER, MANGANESE (II) ION, ... | Authors: | Chattopadhyay, D, Swingle, M.R, Salter, E.A, Wierzbicki, A, Honkanen, R.E. | Deposit date: | 2015-05-18 | Release date: | 2016-04-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structures and mutagenesis of PPP-family ser/thr protein phosphatases elucidate the selectivity of cantharidin and novel norcantharidin-based inhibitors of PP5C. Biochem. Pharmacol., 109, 2016
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5E7C
| Macromolecular diffractive imaging using imperfect crystals - Bragg data | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Ayyer, K, Yefanov, O, Oberthuer, D, Roy-Chowdhury, S, Galli, L, Mariani, V, Basu, S, Coe, J, Conrad, C.E, Fromme, R, Schaffner, A, Doerner, K, James, D, Kupitz, C, Metz, M, Nelson, G, Xavier, P.L, Beyerlein, K.R, Schmidt, M, Sarrou, I, Spence, J.C.H, Weierstall, U, White, T.A, Yang, J.-H, Zhao, Y, Liang, M, Aquila, A, Hunter, M.S, Robinson, J.S, Koglin, J.E, Boutet, S, Fromme, P, Barty, A, Chapman, H.N. | Deposit date: | 2015-10-12 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (4.5 Å) | Cite: | Macromolecular diffractive imaging using imperfect crystals. Nature, 530, 2016
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6GQW
| KRAS-169 Q61H GPPNHP + CH-1 | Descriptor: | GTPase KRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Cruz-Migoni, A, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | Deposit date: | 2018-06-08 | Release date: | 2019-02-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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7LTJ
| Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040 | Descriptor: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-02-19 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J.Chem.Inf.Model., 62, 2022
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5ACO
| Cryo-EM structure of PGT128 Fab in complex with BG505 SOSIP.664 Env trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 ENVELOPE GLYCOPROTEIN, ... | Authors: | Lee, J.H, Ward, A.B. | Deposit date: | 2015-08-17 | Release date: | 2015-09-30 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.36 Å) | Cite: | Model Building and Refinement of a Natively Glycosylated HIV-1 Env Protein by High-Resolution Cryoelectron Microscopy. Structure, 23, 2015
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5AFL
| alpha7-AChBP in complex with lobeline and fragment 3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | Authors: | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | Deposit date: | 2015-01-22 | Release date: | 2015-05-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.385 Å) | Cite: | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor. Proc.Natl.Acad.Sci.USA, 112, 2015
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6GFG
| Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with D-chiro-IP6 and ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, D-chiro inositol hexakisphosphate, Inositol-pentakisphosphate 2-kinase, ... | Authors: | Whitfield, H.L, Brearley, C.A, Hemmings, A.M. | Deposit date: | 2018-04-30 | Release date: | 2018-09-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A Fluorescent Probe Identifies Active Site Ligands of Inositol Pentakisphosphate 2-Kinase. J. Med. Chem., 61, 2018
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5ILC
| The X-ray structure of the adduct formed in the reaction between hen egg white lysozyme a compound 2, a platin(II) compound containing a O, S bidentate ligand | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Merlino, A, Ferraro, G. | Deposit date: | 2016-03-04 | Release date: | 2016-12-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Platinum(ii) O,S complexes as potential metallodrugs against Cisplatin resistance. Dalton Trans, 45, 2016
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5IQY
| Structure of apo-Dehydroascorbate Reductase from Pennisetum Glaucum phased by Iodide-SAD method | Descriptor: | Dehydroascorbate reductase, IODIDE ION | Authors: | Das, B.K, Kumar, A, Manidola, P, Arockiasamy, A. | Deposit date: | 2016-03-11 | Release date: | 2016-05-04 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Non-native ligands define the active site of Pennisetum glaucum (L.) R. Br dehydroascorbate reductase Biochem.Biophys.Res.Commun., 473, 2016
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1B20
| DELETION OF A BURIED SALT-BRIDGE IN BARNASE | Descriptor: | PROTEIN (BARNASE), ZINC ION | Authors: | Vaughan, C.K, Harryson, P, Buckle, A.M, Oliveberg, M, Fersht, A.R. | Deposit date: | 1998-12-03 | Release date: | 1998-12-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A structural double-mutant cycle: estimating the strength of a buried salt bridge in barnase. Acta Crystallogr.,Sect.D, 58, 2002
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6GGA
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5A1F
| Crystal structure of the catalytic domain of PLU1 in complex with N-oxalylglycine. | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | Authors: | Srikannathasan, V, Johansson, C, Strain-Damerell, C, Gileadi, C, Szykowska, A, Kupinska, K, Kopec, J, Krojer, T, Steuber, H, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | Deposit date: | 2015-04-29 | Release date: | 2015-05-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development. Nat.Chem.Biol., 12, 2016
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6GGE
| p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9327 | Descriptor: | Cellular tumor antigen p53, ZINC ION, [9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium | Authors: | Joerger, A.C, Bauer, M.R. | Deposit date: | 2018-05-03 | Release date: | 2019-05-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.25000513 Å) | Cite: | A structure-guided molecular chaperone approach for restoring the transcriptional activity of the p53 cancer mutant Y220C. Future Med Chem, 11, 2019
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1ATJ
| RECOMBINANT HORSERADISH PEROXIDASE C1A | Descriptor: | CALCIUM ION, PEROXIDASE C1A, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Gajhede, M, Schuller, D.J, Henriksen, A, Smith, A.T, Poulos, T.L. | Deposit date: | 1997-08-14 | Release date: | 1998-02-04 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Crystal structure of horseradish peroxidase C at 2.15 A resolution. Nat.Struct.Biol., 4, 1997
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1B32
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5A5W
| Crystal structure of Salmonella enterica HisA D7N D176A with ProFAR | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[(E)-[[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]amino]methylideneamino]imidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | Authors: | Soderholm, A, Guo, X, Newton, M.S, Evans, G.B, Nasvall, J, Patrick, W.M, Selmer, M. | Deposit date: | 2015-06-23 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Two-Step Ligand Binding in a Beta/Alpha8 Barrel Enzyme -Substrate-Bound Structures Shed New Light on the Catalytic Cycle of Hisa J.Biol.Chem., 290, 2015
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5AAN
| Crystal structure of Drosophila NCS-1 bound to penothiazine FD44 | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, CALCIUM ION, CG5907-PA, ... | Authors: | Chaves-Sanjuan, A, Infantes, L, Sanchez-Barrena, M.J. | Deposit date: | 2015-07-27 | Release date: | 2017-01-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Interference of the complex between NCS-1 and Ric8a with phenothiazines regulates synaptic function and is an approach for fragile X syndrome. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5AHE
| Crystal structure of Salmonella enterica HisA | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | Authors: | Soderholm, A, Guo, X, Newton, M.S, Evans, G.B, Nasvall, J, Patrick, W.M, Selmer, M. | Deposit date: | 2015-02-05 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Two-Step Ligand Binding in a Beta/Alpha8 Barrel Enzyme -Substrate-Bound Structures Shed New Light on the Catalytic Cycle of Hisa J.Biol.Chem., 290, 2015
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1B6P
| HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7 | Descriptor: | N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLAMINO-BUTYRAMIDE, RETROPEPSIN, SULFATE ION | Authors: | Martin, J.L, Begun, J, Schindeler, A, Wickramasinghe, W.A, Alewood, D, Alewood, P.F, Bergman, D.A, Brinkworth, R.I, Abbenante, G, March, D.R, Reid, R.C, Fairlie, D.P. | Deposit date: | 1999-01-17 | Release date: | 2000-01-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular recognition of macrocyclic peptidomimetic inhibitors by HIV-1 protease. Biochemistry, 38, 1999
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1B4L
| 15 ATMOSPHERE OXYGEN YEAST CU/ZN SUPEROXIDE DISMUTASE ROOM TEMPERATURE (298K) STRUCTURE | Descriptor: | COPPER (II) ION, PROTEIN (CU/ZN SUPEROXIDE DISMUTASE), ZINC ION | Authors: | Hart, P.J, Balbirnie, M.M, Ogihara, N.L, Nersissian, A.M, Weiss, M.S, Valentine, J.S, Eisenberg, D. | Deposit date: | 1998-12-22 | Release date: | 1999-12-23 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A structure-based mechanism for copper-zinc superoxide dismutase. Biochemistry, 38, 1999
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5ABN
| CRYSTAL STRUCTURE ANALYSIS OF FUNGAL VERSATILE PEROXIDASE FROM PLEUROTUS ERYNGII. MUTANT VPi. MUTATED RESIDUES D69S, T70D, S86E, D146T, Q202L, H232E, Q239R AND S301K. | Descriptor: | CALCIUM ION, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Medrano, F.J, Romero, A. | Deposit date: | 2015-08-07 | Release date: | 2015-11-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.194 Å) | Cite: | Improving the Ph-Stability of Versatile Peroxidase by Comparative Structural Analysis with a Naturally-Stable Manganese Peroxidase. Plos One, 10, 2015
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4ZXH
| Crystal Structure of holo-AB3403 a four domain nonribosomal peptide synthetase from Acinetobacter Baumanii | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 4'-PHOSPHOPANTETHEINE, ABBFA_003403, ... | Authors: | Drake, E.J, Miller, B.R, Allen, C.L, Gulick, A.M. | Deposit date: | 2015-05-20 | Release date: | 2015-12-30 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structures of two distinct conformations of holo-non-ribosomal peptide synthetases. Nature, 529, 2016
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5A3O
| Crystal structure of the LecB lectin from Pseudomonas aeruginosa in complex with Methyl 6-(cinnamido)-6-deoxy-alpha-D-mannopyranoside at 1.6 ansgtrom | Descriptor: | CALCIUM ION, CHLORIDE ION, CINNAMIDE, ... | Authors: | Sommer, R, Hauck, D, Varrot, A, Audfray, A, Imberty, A, Titz, A. | Deposit date: | 2015-06-02 | Release date: | 2015-07-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Cinnamide Derivatives of D-Mannose as Inhibitors of the Bacterial Virulence Factor Lecb from Pseudomonas Aeruginosa Chemistryopen, 4, 2015
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