3L0R
 
 | | Crystal Structure of Salivary Cystatin from the Soft Tick Ornithodoros moubata | | Descriptor: | CHLORIDE ION, Cystatin-2, GLYCEROL | | Authors: | Rezacova, P, Brynda, J, Andersen, J.F, Salat, J, Kovarova, Z, Mares, M. | | Deposit date: | 2009-12-10 | | Release date: | 2010-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure and functional characterization of an immunomodulatory salivary cystatin from the soft tick Ornithodoros moubata
Biochem.J., 429, 2010
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6S1J
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine, DIMETHYL SULFOXIDE, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.408 Å) | | Cite: | Kinase Scaffold Repurposing in the Public Domain
To be published
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5A0B
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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6S1V
 | | Crystal structure of dimeric M-PMV protease D26N mutant in complex with inhibitor | | Descriptor: | Gag-Pro-Pol polyprotein, PRO-0A1-VAL-PSA-ALA-MET-THR | | Authors: | Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I. | | Deposit date: | 2019-06-19 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Comparison of a retroviral protease in monomeric and dimeric states.
Acta Crystallogr D Struct Biol, 75, 2019
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3MVS
 | | Structure of the N-terminus of Cadherin 23 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cadherin-23 | | Authors: | Clark, P, Joseph, J.S, Kolatkar, A.R. | | Deposit date: | 2010-05-04 | | Release date: | 2010-06-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure of the N terminus of cadherin 23 reveals a new adhesion mechanism for a subset of cadherin superfamily members.
Proc.Natl.Acad.Sci.USA, 107, 2010
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6RQ6
 | | CYP121 in complex with 3-fluoro dicyclotyrosine | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-fluoro dicyclotyrosine, Mycocyclosin synthase, ... | | Authors: | Poddar, H, Levy, C. | | Deposit date: | 2019-05-15 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct.
J.Med.Chem., 62, 2019
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3MWR
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3N53
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5A3X
 | | DYRK1A in complex with hydroxy benzothiazole fragment | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-03 | | Release date: | 2016-06-29 | | Last modified: | 2019-02-06 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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6S4C
 | | Crystal Structure of the vWFA2 subdomain of type VII collagen | | Descriptor: | Collagen alpha-1(VII) chain, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Gebauer, J.M, Flachsenberg, F, Baumann, U, Seeger, K. | | Deposit date: | 2019-06-27 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and biophysical characterization of the type VII collagen vWFA2 subdomain leads to identification of two binding sites.
Febs Open Bio, 10, 2020
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3MZR
 | | RNase crystals grown in loops/micromounts | | Descriptor: | CHLORIDE ION, Ribonuclease pancreatic, SULFATE ION | | Authors: | Mathews, I.I. | | Deposit date: | 2010-05-12 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diffraction study of protein crystals grown in cryoloops and micromounts.
J.Appl.Crystallogr., 43, 2010
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6RU7
 | | Crystal structure of Casein Kinase I delta (CK1d) in complex with double phosphorylated p63 PAD2P peptide | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Casein kinase I isoform delta, ... | | Authors: | Chaikuad, A, Tuppi, M, Gebel, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Dotsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-05-27 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | p63 uses a switch-like mechanism to set the threshold for induction of apoptosis.
Nat.Chem.Biol., 16, 2020
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5A1R
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5A4T
 | | DYRK1A IN COMPLEX WITH NITRILE BENZOTHIAZOLE FRAGMENT | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-15 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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3MU1
 | | Comparison of the character and the speed of X-ray-induced structural changes of porcine pancreatic elastase at two temperatures, 100 and 15K. The data set was collected from region A of the crystal. Fifth step of radiation damage | | Descriptor: | Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION | | Authors: | Petrova, T, Ginell, S, Mitschler, A, Cousido-Siah, A, Hazemann, I, Podjarny, A, Joachimiak, A. | | Deposit date: | 2010-05-01 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | X-ray-induced deterioration of disulfide bridges at atomic resolution.
Acta Crystallogr.,Sect.D, 66, 2010
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3MUV
 | | Crystal Structure of the G20A/C92U mutant c-di-GMP riboswith bound to c-di-AMP | | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, G20A/C92U mutant c-di-GMP riboswitch, MAGNESIUM ION, ... | | Authors: | Strobel, S.A, Smith, K.D. | | Deposit date: | 2010-05-03 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural and biochemical determinants of ligand binding by the c-di-GMP riboswitch .
Biochemistry, 49, 2010
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6QWZ
 | | HEWL lysozyme, crystallized from KCl solution | | Descriptor: | CHLORIDE ION, Lysozyme C | | Authors: | Boikova, A.S, Dorovatovskii, P.V, Dyakova, Y.A, Ilina, K.B, Kuranova, I.P, Lazarenko, V.A, Marchenkova, M.A, Pisarevsky, Y.V, Timofeev, V.I, Kovalchuk, M.V. | | Deposit date: | 2019-03-06 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | HEWL lysozyme, crystallized from different chlorides
To Be Published
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6QY1
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 1500 patterns merged | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6QYX
 | | p38(alpha) MAP kinase with the activation loop of ERK2 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 1,Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Livnah, O, Eitan-Wexler, M, Vinograd, N. | | Deposit date: | 2019-03-10 | | Release date: | 2020-04-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | The bacterial metalloprotease NleD selectively cleaves mitogen-activated protein kinases that have high flexibility in their activation loop.
J.Biol.Chem., 295, 2020
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4ZZO
 | | Human ERK2 in complex with an irreversible inhibitor | | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION | | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | | Deposit date: | 2015-04-10 | | Release date: | 2015-05-27 | | Last modified: | 2015-08-26 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
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5AH9
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | Descriptor: | (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, PROTEASE | | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Enstrom, O, Unge, J. | | Deposit date: | 2015-02-05 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
J.Med.Chem., 58, 2015
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5AIR
 | | Structural analysis of mouse GSK3beta fused with LRP6 peptide. | | Descriptor: | Low-density lipoprotein receptor-related protein 6,Glycogen synthase kinase-3 beta, MALONATE ION | | Authors: | Kim, K.L. | | Deposit date: | 2015-02-17 | | Release date: | 2015-04-01 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Structural Analysis of Mouse Gsk3 Beta Fused with Lrp6 Peptide
Biodesign, 3, 2015
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5A8Z
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile, Neutrophil elastase, ... | | Authors: | von Nussbaum, F, Li, V.M, Meibom, D, Anlauf, S, Bechem, M, Delbeck, M, Gerisch, M, Harrenga, A, Karthaus, D, Lang, D, Lustig, K, Mittendorf, J, Schaefer, M, Schaefer, S, Schamberger, J. | | Deposit date: | 2015-07-17 | | Release date: | 2016-08-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective Human Neutrophil Elastase Inhibitors with Novel Equatorial Ring Topology: in vivo Efficacy of the Polar Pyrimidopyridazine BAY-8040 in a Pulmonary Arterial Hypertension Rat Model.
ChemMedChem, 11, 2016
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6R1Q
 | | murine Neuroglobin under 2 kBar of argon | | Descriptor: | ARGON, CHLORIDE ION, Neuroglobin, ... | | Authors: | Prange, T, Colloc'h, N, Carpentier, P, Vallone, B. | | Deposit date: | 2019-03-14 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Argon-labelling protein crystals by high pressure cooling at 2000 Bar
To Be Published
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4ZZ4
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