2XC4
 
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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5QCM
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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2XG9
 | | Crystal structure of Barley Beta-Amylase complexed with 4-O-alpha-D- glucopyranosylmoranoline | | Descriptor: | 1,2-ETHANEDIOL, BETA-AMYLASE, alpha-D-glucopyranose-(1-4)-1-DEOXYNOJIRIMYCIN | | Authors: | Rejzek, M, Stevenson, C.E.M, Southard, A.M, Stanley, D, Denyer, K, Smith, A.M, Naldrett, M.J, Lawson, D.M, Field, R.A. | | Deposit date: | 2010-06-02 | | Release date: | 2010-12-01 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Chemical Genetics and Cereal Starch Metabolism: Structural Basis of the Non-Covalent and Covalent Inhibition of Barley Beta-Amylase.
Mol.Biosyst., 7, 2011
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2XC0
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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2D4H
 | | Crystal-structure of the N-terminal large GTPase Domain of human Guanylate Binding protein 1 (hGBP1) in complex with GMP | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, Interferon-induced guanylate-binding protein 1 | | Authors: | Ghosh, A, Praefcke, G.J.K, Renault, L, Wittinghofer, A, Herrmann, C. | | Deposit date: | 2005-10-19 | | Release date: | 2006-03-07 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | How guanylate-binding proteins achieve assembly-stimulated processive cleavage of GTP to GMP.
Nature, 440, 2006
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1GXO
 | | Mutant D189A of Family 10 polysaccharide lyase from Cellvibrio cellulosa in complex with trigalaturonic acid | | Descriptor: | CALCIUM ION, PECTATE LYASE, alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid | | Authors: | Charnock, S.J, Brown, I.E, Turkenburg, J.P, Black, G.W, Davies, G.J. | | Deposit date: | 2002-04-08 | | Release date: | 2002-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Convergent Evolution Sheds Light on the Anti-Beta-Elimination Mechanism Common to Family 1 and 10 Polysaccharide Lyases
Proc.Natl.Acad.Sci.USA, 99, 2002
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5QCL
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QCN
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid, Coagulation factor XI, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-08-10 | | Release date: | 2017-11-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of a Parenteral Small Molecule Coagulation Factor XIa Inhibitor Clinical Candidate (BMS-962212).
J. Med. Chem., 60, 2017
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5QFF
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000515a | | Descriptor: | 1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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2N28
 | | Solid-state NMR structure of Vpu | | Descriptor: | Protein Vpu | | Authors: | Zhang, H, Lin, E.C, Tian, Y, Das, B.B, Opella, S.J. | | Deposit date: | 2015-05-01 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-01 | | Method: | SOLID-STATE NMR | | Cite: | Structural determination of virus protein U from HIV-1 by NMR in membrane environments.
Biochim.Biophys.Acta, 1848, 2015
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3N1N
 | | Crystal structure of the complex of type I ribosome inactivating protein with guanine at 2.2A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GUANINE, Ribosome inactivating protein | | Authors: | Kushwaha, G.S, Singh, N, Sinha, M, Kaur, P, Betzel, C, Sharma, S, Singh, T.P. | | Deposit date: | 2010-05-16 | | Release date: | 2010-07-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Crystal structures of a type-1 ribosome inactivating protein from Momordica balsamina in the bound and unbound states
Biochim.Biophys.Acta, 1824, 2012
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2D9C
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2HIS
 | | CELLULOMONAS FIMI XYLANASE/CELLULASE DOUBLE MUTANT E127A/H205N WITH COVALENT CELLOBIOSE | | Descriptor: | CELLULOMONAS FIMI FAMILY 10 BETA-1,4-GLYCANASE, beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Notenboom, V, Birsan, C, Nitz, M, Rose, D.R, Warren, R.A.J, Wither, S.G. | | Deposit date: | 1998-02-23 | | Release date: | 1998-10-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Insights into transition state stabilization of the beta-1,4-glycosidase Cex by covalent intermediate accumulation in active site mutants.
Nat.Struct.Biol., 5, 1998
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5QDB
 | | Crystal structure of BACE complex with BMC002 | | Descriptor: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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1H5S
 | | Thymidylyltransferase complexed with TMP | | Descriptor: | Glucose-1-phosphate thymidylyltransferase 1, THYMIDINE-5'-PHOSPHATE | | Authors: | Rosano, C, Zuccotti, S, Bolognesi, M. | | Deposit date: | 2001-05-25 | | Release date: | 2001-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Kinetic and crystallographic analyses support a sequential-ordered bi bi catalytic mechanism for Escherichia coli glucose-1-phosphate thymidylyltransferase.
J. Mol. Biol., 313, 2001
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1U4F
 | | Crystal Structure of Cytoplasmic Domains of IRK1 (Kir2.1) channel | | Descriptor: | Inward rectifier potassium channel 2 | | Authors: | Pegan, S, Arrabit, C, Zhou, W, Kwiatkowski, W, Slesinger, P.A, Choe, S. | | Deposit date: | 2004-07-24 | | Release date: | 2005-03-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Cytoplasmic domain structures of Kir2.1 and Kir3.1 show sites for modulating gating and rectification
Nat.Neurosci., 8, 2005
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1AUS
 | | ACTIVATED UNLIGANDED SPINACH RUBISCO | | Descriptor: | FORMIC ACID, MAGNESIUM ION, RIBULOSE BISPHOSPHATE CARBOXYLASE/OXYGENASE | | Authors: | Taylor, T.C, Andersson, I. | | Deposit date: | 1995-06-21 | | Release date: | 1995-10-15 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of a product complex of spinach ribulose-1,5-bisphosphate carboxylase/oxygenase.
Biochemistry, 36, 1997
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1B0F
 | | CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE WITH MDL 101, 146 | | Descriptor: | 1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN (ELASTASE) | | Authors: | Schreuder, H.A, Metz, W.A, Peet, N.P, Pelton, J.T, Tardif, C. | | Deposit date: | 1998-11-09 | | Release date: | 1998-11-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Inhibition of human neutrophil elastase. 4. Design, synthesis, X-ray crystallographic analysis, and structure-activity relationships for a series of P2-modified, orally active peptidyl pentafluoroethyl ketones.
J.Med.Chem., 41, 1998
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3PEI
 | | Crystal Structure of Cytosol Aminopeptidase from Francisella tularensis | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cytosol aminopeptidase, ... | | Authors: | Maltseva, N, Kim, Y, Gu, M, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-10-26 | | Release date: | 2010-12-01 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Cytosol Aminopeptidase from
Francisella tularensis
To be Published
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2BOH
 | | Crystal structure of factor Xa in complex with compound "1" | | Descriptor: | 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE, CALCIUM ION, COAGULATION FACTOR XA | | Authors: | Nazare, M, Will, D.W, Matter, H, Schreuder, H, Ritter, K, Urmann, M, Essrich, M, Bauer, A, Wagner, M, Czech, J, Laux, V, Wehner, V. | | Deposit date: | 2005-04-11 | | Release date: | 2006-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Probing the Subpockets of Factor Xa Reveals Two Binding Modes for Inhibitors Based on a 2-Carboxyindole Scaffold: A Study Combining Structure-Activity Relationship and X-Ray Crystallography.
J.Med.Chem., 48, 2005
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2D69
 | | Crystal structure of the complex of sulfate ion and octameric ribulose-1,5-bisphosphate carboxylase/oxygenase (Rubisco) from Pyrococcus horikoshii OT3 (form-2 crystal) | | Descriptor: | Ribulose bisphosphate carboxylase, SULFATE ION | | Authors: | Mizohata, E, Mishima, C, Akasaka, R, Uda, H, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-11-10 | | Release date: | 2006-05-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the complex of sulfate ion and octameric ribulose-1,5-bisphosphate carboxylase/oxygenase (Rubisco) from Pyrococcus horikoshii OT3 (form-2 crystal)
To be Published
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2Y4S
 | | BARLEY LIMIT DEXTRINASE IN COMPLEX WITH BETA-CYCLODEXTRIN | | Descriptor: | CALCIUM ION, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), GLYCEROL, ... | | Authors: | Vester-Christensen, M.B, Hachem, M.A, Svensson, B, Henriksen, A. | | Deposit date: | 2011-01-10 | | Release date: | 2011-01-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of an Essential Enzyme in Seed Starch Degradation: Barley Limit Dextrinase in Complex with Cyclodextrins.
J.Mol.Biol., 403, 2010
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2XU7
 | | Structural basis for RbAp48 binding to FOG-1 | | Descriptor: | HISTONE-BINDING PROTEIN RBBP4, TETRAETHYLENE GLYCOL, ZINC FINGER PROTEIN ZFPM1 | | Authors: | Lejon, S, Thong, S.Y, Murthy, A, Blobel, G.A, Mackay, J.P, Murzina, N.V, Laue, E.D. | | Deposit date: | 2010-10-15 | | Release date: | 2010-11-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Insights Into Association of the Nurd Complex with Fog-1 from the Crystal Structure of an Rbap48-Fog- 1 Complex.
J.Biol.Chem., 286, 2011
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2DCZ
 | | Thermal Stabilization of Bacillus subtilis Family-11 Xylanase By Directed Evolution | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Endo-1,4-beta-xylanase A, SULFATE ION | | Authors: | Kondo, H, Miyazaki, K, Takenouchi, M, Noro, N, Suzuki, M, Tsuda, S. | | Deposit date: | 2006-01-18 | | Release date: | 2006-02-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Thermal Stabilization of Bacillus subtilis Family-11 Xylanase by Directed Evolution
J.Biol.Chem., 281, 2006
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2DCY
 | | Crystal structure of Bacillus subtilis family-11 xylanase | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, D(-)-TARTARIC ACID, Endo-1,4-beta-xylanase A, ... | | Authors: | Kondo, H, Miyazaki, K, Takenouchi, M, Noro, N, Suzuki, M, Tsuda, S. | | Deposit date: | 2006-01-18 | | Release date: | 2006-02-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Thermal Stabilization of Bacillus subtilis Family-11 Xylanase by Directed Evolution
J.Biol.Chem., 281, 2006
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