5MNG
| Cationic trypsin in complex with benzamidine (deuterated sample at 100 K) | Descriptor: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.86 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
|
|
5MNP
| |
5MNZ
| Neutron structure of cationic trypsin in its apo form | Descriptor: | CALCIUM ION, Cationic trypsin | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-13 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | NEUTRON DIFFRACTION (1.45 Å) | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
|
|
5MON
| Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2017-05-24 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin. Angew. Chem. Int. Ed. Engl., 56, 2017
|
|
5MOS
| Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine | Descriptor: | CALCIUM ION, Cationic trypsin, SULFATE ION, ... | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | Deposit date: | 2016-12-14 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (0.96 Å), X-RAY DIFFRACTION | Cite: | Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes. Nat Commun, 9, 2018
|
|
5MPG
| |
5M9P
| Human angiogenin ALS variant T80S | Descriptor: | Angiogenin, SULFATE ION | Authors: | Bradshaw, W.J, Rehman, S, Pham, T.T.K, Thiyagarajan, N, Lee, R.L, Subramanian, V, Acharya, K.R. | Deposit date: | 2016-11-02 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insights into human angiogenin variants implicated in Parkinson's disease and Amyotrophic Lateral Sclerosis. Sci Rep, 7, 2017
|
|
8IZC
| Human CK1 Delta Kinase structure bound to Inhibitor | Descriptor: | Casein kinase I isoform delta, SULFATE ION, ~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide | Authors: | Ghosh, K. | Deposit date: | 2023-04-06 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The Discovery of BMS-986164, a Potent, Selective and Orally Efficacious CK1d/e/a Inhibitor from Pyrazolo-Piperazine Chemotype To Be Published
|
|
5NB8
| Structure of vWC domain from CCN3 | Descriptor: | GLYCEROL, IMIDAZOLE, Protein NOV homolog | Authors: | Xu, E.-R, Hyvonen, M. | Deposit date: | 2017-03-01 | Release date: | 2017-06-14 | Last modified: | 2017-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural analyses of von Willebrand factor C domains of collagen 2A and CCN3 reveal an alternative mode of binding to bone morphogenetic protein-2. J. Biol. Chem., 292, 2017
|
|
5NBM
| Crystal structure of the Arp4-N-actin(ATP-state) heterodimer bound by a nanobody | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, Actin-related protein 4, ... | Authors: | Knoll, K.R, Eustermann, S, Hopfner, K.P. | Deposit date: | 2017-03-02 | Release date: | 2018-08-22 | Last modified: | 2018-09-19 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | The nuclear actin-containing Arp8 module is a linker DNA sensor driving INO80 chromatin remodeling. Nat. Struct. Mol. Biol., 25, 2018
|
|
5NJS
| Mix-and-diffuse serial synchrotron crystallography: structure of N,N',N''-Triacetylchitotriose bound to Lysozyme with 50s time-delay, phased with 1HEW | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Lysozyme C, ... | Authors: | Oberthuer, D, Meents, A, Beyerlein, K.R, Chapman, H.N, Lieseke, J. | Deposit date: | 2017-03-29 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Mix-and-diffuse serial synchrotron crystallography. IUCrJ, 4, 2017
|
|
7HVP
| X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A COMPLEX BETWEEN A SYNTHETIC PROTEASE OF HUMAN IMMUNODEFICIENCY VIRUS 1 AND A SUBSTRATE-BASED HYDROXYETHYLAMINE INHIBITOR | Descriptor: | HIV-1 PROTEASE, INHIBITOR ACE-SER-LEU-ASN-PHE-PSI(CH(OH)-CH2N)-PRO-ILE VME (JG-365) | Authors: | Swain, A.L, Miller, M.M, Green, J, Rich, D.H, Schneider, J, Kent, S.B.H, Wlodawer, A. | Deposit date: | 1990-09-13 | Release date: | 1993-07-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor. Proc.Natl.Acad.Sci.USA, 87, 1990
|
|
5N4M
| Human myelin protein P2, mutant I43N | Descriptor: | D-MALATE, Myelin P2 protein, PALMITIC ACID, ... | Authors: | Ruskamo, S, Kursula, P. | Deposit date: | 2017-02-11 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Molecular mechanisms of Charcot-Marie-Tooth neuropathy linked to mutations in human myelin protein P2. Sci Rep, 7, 2017
|
|
5N4P
| Human myelin P2, mutant I52T | Descriptor: | D-MALATE, Myelin P2 protein, PALMITIC ACID, ... | Authors: | Ruskamo, S, Kursula, P. | Deposit date: | 2017-02-11 | Release date: | 2017-08-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.533 Å) | Cite: | Molecular mechanisms of Charcot-Marie-Tooth neuropathy linked to mutations in human myelin protein P2. Sci Rep, 7, 2017
|
|
7JKC
| Sheep Connexin-46 at 1.9 angstroms resolution by CryoEM | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Gap junction alpha-3 protein | Authors: | Flores, J.A, Haddad, B.G, Dolan, K.D, Myers, J.B, Yoshioka, C.C, Copperman, J, Zuckerman, D.M, Reichow, S.L. | Deposit date: | 2020-07-28 | Release date: | 2020-09-09 | Last modified: | 2024-10-16 | Method: | ELECTRON MICROSCOPY (1.9 Å) | Cite: | Connexin-46/50 in a dynamic lipid environment resolved by CryoEM at 1.9 angstrom. Nat Commun, 11, 2020
|
|
7JJQ
| Human Hemoglobin in Complex with Nitrosoamphetamine | Descriptor: | (2R)-N-hydroxy-1-phenylpropan-2-amine, GLYCEROL, Hemoglobin subunit alpha, ... | Authors: | Powell, S.M, Thomas, L.M, Richter-Addo, G.B. | Deposit date: | 2020-07-27 | Release date: | 2020-11-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | The nitrosoamphetamine metabolite is accommodated in the active site of human hemoglobin: Spectroscopy and crystal structure. J.Inorg.Biochem., 213, 2020
|
|
5NN9
| REFINED ATOMIC STRUCTURES OF N9 SUBTYPE INFLUENZA VIRUS NEURAMINIDASE AND ESCAPE MUTANTS | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE N9, ... | Authors: | Tulip, W.R, Varghese, J.N, Baker, A.T, Vandonkelaar, A, Laver, W.G, Webster, R.G, Colman, P.M. | Deposit date: | 1991-03-28 | Release date: | 1992-07-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Refined atomic structures of N9 subtype influenza virus neuraminidase and escape mutants. J.Mol.Biol., 221, 1991
|
|
5NB6
| Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide] | Descriptor: | (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D | Authors: | Mac Sweeney, A, Ostermann, N. | Deposit date: | 2017-03-01 | Release date: | 2017-06-28 | Last modified: | 2017-07-26 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo. J. Med. Chem., 60, 2017
|
|
5NCS
| Structure of the native serpin-type proteinase inhibitor, miropin. | Descriptor: | Serpin | Authors: | Goulas, T, Ksiazek, M, Garcia-Ferrer, I, Mizgalska, D, Potempa, J, Gomis-Ruth, X. | Deposit date: | 2017-03-06 | Release date: | 2017-05-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A structure-derived snap-trap mechanism of a multispecific serpin from the dysbiotic human oral microbiome. J. Biol. Chem., 292, 2017
|
|
8OY2
| Human cyclin-dependent kinase 2 in complex with inhibitor HB-29260 | Descriptor: | (1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione, Cyclin-dependent kinase 2, GLYCEROL | Authors: | Kordes, S, Harvey, C.J.B. | Deposit date: | 2023-05-03 | Release date: | 2023-11-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.618 Å) | Cite: | Resistance gene-guided genome mining reveals the roseopurpurins as inhibitors of cyclin-dependent kinases. Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
5NFG
| Structure of recombinant cardosin B from Cynara cardunculus | Descriptor: | Procardosin-B,Procardosin-B, alpha-D-mannopyranose-(1-2)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Pereira, P.J.B, Figueiredo, A.C, Manso, J.A, Almeida, C.M, Simoes, I. | Deposit date: | 2017-03-14 | Release date: | 2017-10-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.375 Å) | Cite: | Functional and structural characterization of synthetic cardosin B-derived rennet. Appl. Microbiol. Biotechnol., 101, 2017
|
|
8P08
| Crystal structure of human CLK1 in complex with Leucettinib-21 | Descriptor: | (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1 | Authors: | Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-05-17 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Chemical, Biochemical, Cellular, and Physiological Characterization of Leucettinib-21, a Down Syndrome and Alzheimer's Disease Drug Candidate. J.Med.Chem., 66, 2023
|
|
8P05
| Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with Leucettinib-92 | Descriptor: | (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Casein kinase II subunit alpha, SULFATE ION | Authors: | Kraemer, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-05-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B. J.Med.Chem., 66, 2023
|
|
8P07
| Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | Authors: | Kraemer, A, Ong, H.W, Yang, X, Bown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-05-17 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication. J.Med.Chem., 67, 2024
|
|
5NMV
| Crystal structure of 2F22 Fab fragment against TFPI1 | Descriptor: | Fab heavy chain, Fab light chain, GLYCEROL, ... | Authors: | Svensson, L.A, Petersen, H.H. | Deposit date: | 2017-04-07 | Release date: | 2018-03-28 | Last modified: | 2018-05-09 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Factor Xa and VIIa inhibition by tissue factor pathway inhibitor is prevented by a monoclonal antibody to its Kunitz-1 domain. J. Thromb. Haemost., 16, 2018
|
|