5SFT
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCCC1)c2nc(nn2C)CCc4nn3c(cnc(c3n4)C)C, micromolar IC50=0.0029272 | | Descriptor: | (4S)-5,8-dimethyl-2-{2-[1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Flohr, A, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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1XK9
 | | Pseudomanas exotoxin A in complex with the PJ34 inhibitor | | Descriptor: | Exotoxin A, N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE | | Authors: | Yates, S.P, Taylor, P.J, Joergensen, R, Ferrraris, D, Zhang, J, Andersen, G.R, Merrill, A.R. | | Deposit date: | 2004-09-28 | | Release date: | 2005-05-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-function analysis of water-soluble inhibitors of the catalytic domain of exotoxin A from Pseudomonas aeruginosa
BIOCHEM.J., 385, 2005
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4HY1
 | | Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity. | | Descriptor: | 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one, Topoisomerase IV, subunit B | | Authors: | Bensen, D.C, Creighton, C.J, Kwan, B, Tari, L.W. | | Deposit date: | 2012-11-12 | | Release date: | 2013-02-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pyrrolopyrimidine inhibitors of DNA gyrase B (GyrB) and topoisomerase IV (ParE). Part I: Structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.
Bioorg.Med.Chem.Lett., 23, 2013
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5ONO
 | | Crystal Structure of Ectoine Synthase from P. lautus | | Descriptor: | (4S)-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, FE (III) ION, L-ectoine synthase | | Authors: | Bremer, E. | | Deposit date: | 2017-08-04 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Illuminating the catalytic core of ectoine synthase through structural and biochemical analysis.
Sci Rep, 9, 2019
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3LEA
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5SHA
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n2c(c1nc(nn1c(c2)C)CCc3nc(nn3C)N4C[C@@H](C(F)F)CC4)C, micromolar IC50=0.048101 | | Descriptor: | (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SG6
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(cnc(C)c2n3)C)C)CCCC4, micromolar IC50=0.0040613 | | Descriptor: | (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5OS1
 | | Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | | Descriptor: | 6-ethoxy-2-methyl-1,3-benzothiazole, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | | Deposit date: | 2017-08-16 | | Release date: | 2017-11-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches.
ACS Chem. Biol., 12, 2017
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1G2X
 | | Sequence induced trimerization of krait PLA2: crystal structure of the trimeric form of krait PLA2 | | Descriptor: | PHOSPHOLIPASE A2 | | Authors: | Singh, G, Gourinath, S, Sharma, S, Bhanumathi, S, Paramsivam, M, Singh, T.P. | | Deposit date: | 2000-10-22 | | Release date: | 2003-06-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Sequence-induced trimerization of phospholipase A2: structure of a trimeric isoform of PLA2 from common krait (Bungarus caeruleus) at 2.5 A resolution.
Acta Crystallogr.,Sect.F, 61, 2005
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3U1D
 | | The structure of a protein with a GntR superfamily winged-helix-turn-helix domain from Halomicrobium mukohataei. | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Cuff, M.E, Bigelow, L, Bearden, J, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-09-29 | | Release date: | 2011-12-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structure of a protein with a GntR superfamily winged-helix-turn-helix domain from Halomicrobium mukohataei.
TO BE PUBLISHED
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5SEI
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(n(nc1N2CCCC2)C)C=Cc3nn4c(n3)ccc(c4)Cl, micromolar IC50=0.130486 | | Descriptor: | (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Lerner, C, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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3CQB
 | | Crystal structure of heat shock protein HtpX domain from Vibrio parahaemolyticus RIMD 2210633 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wu, R, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-04-02 | | Release date: | 2008-05-27 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | The crystal structure of heat shock protein HtpX domain from Vibrio parahaemolyticus RIMD 2210633.
To be Published
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5SF6
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N1(CCCC1)c2nn(c(n2)CCc4nn3c(nc(c3C)C)c(n4)NC(C)C)C, micromolar IC50=0.002775 | | Descriptor: | (8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Groebke-Zbinden, K, Benz, J, Schlatter, D, Rudolph, M.G. | | Deposit date: | 2022-01-21 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
J.Comput.Aided Mol.Des., 36, 2022
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1GC2
 | | CRYSTAL STRUCTURE OF THE PYRIDOXAL-5'-PHOSPHATE DEPENDENT L-METHIONINE GAMMA-LYASE FROM PSEUDOMONAS PUTIDA | | Descriptor: | METHIONINE GAMMA-LYASE | | Authors: | Motoshima, H, Inagaki, K, Kumasaka, T, Furuichi, M, Inoue, H, Tamura, T, Esaki, N, Soda, K, Tanaka, N, Yamamoto, M, Tanaka, H. | | Deposit date: | 2000-07-06 | | Release date: | 2002-05-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the pyridoxal 5'-phosphate dependent L-methionine gamma-lyase from Pseudomonas putida.
J.Biochem., 128, 2000
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3LSW
 | | Aniracetam bound to the ligand binding domain of GluA3 | | Descriptor: | 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE, GLUTAMIC ACID, GluA2 S1S2 domain, ... | | Authors: | Ahmed, A.H, Oswald, R.E. | | Deposit date: | 2010-02-13 | | Release date: | 2010-03-16 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Piracetam Defines a New Binding Site for Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazole-propionic Acid (AMPA) Receptors.
J.Med.Chem., 53, 2010
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1GDJ
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2RFR
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7Q3Y
 | | Structure of full-length, monomeric, soluble somatic angiotensin I-converting enzyme showing the N- and C-terminal ellipsoid domains | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | Authors: | Lubbe, L, Sewell, B.T, Sturrock, E.D. | | Deposit date: | 2021-10-29 | | Release date: | 2022-07-20 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (4.34 Å) | | Cite: | Cryo-EM reveals mechanisms of angiotensin I-converting enzyme allostery and dimerization.
Embo J., 41, 2022
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5Z7P
 | | SmChiA sliding-intermediate with chitotriose | | 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, Chitinase A, GLYCEROL | | Authors: | Nakamura, A, Iino, R. | | Deposit date: | 2018-01-30 | | Release date: | 2018-09-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Processive chitinase is Brownian monorail operated by fast catalysis after peeling rail from crystalline chitin.
Nat Commun, 9, 2018
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5SH9
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(cnc(C)c2n3)C)C)C[C@H](F)CC4, micromolar IC50=0.010653 | | Descriptor: | (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5SIW
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N2C=C(c1nc(nn1C2(C)O)CCc3nc(nn3C)N4CCCC4)C(F)(F)F, micromolar IC50=0.44215 | | Descriptor: | (4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Lerner, C, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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3TV6
 | | Human B-Raf Kinase Domain in Complex with a Methoxypyrazolopyridinyl Benzamide Inhibitor | | Descriptor: | 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf | | Authors: | Voegtli, W.C, Sturgis, H.L, Wu, W.-I. | | Deposit date: | 2011-09-19 | | Release date: | 2011-10-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors.
ACS Med Chem Lett, 2, 2011
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4A6L
 | | beta-tryptase inhibitor | | Descriptor: | 1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine, TRYPTASE ALPHA/BETA-1 | | Authors: | Mathieu, M, Maignan, S. | | Deposit date: | 2011-11-04 | | Release date: | 2012-01-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based Library Design and the Discovery of a Potent and Selective Mast Cell Beta-Tryptase Inhibitor as an Oral Therapeutic Agent.
Bioorg.Med.Chem.Lett., 22, 2012
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4I0E
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7Q4D
 | | Local refinement structure of the two interacting N-domains of full-length, dimeric, soluble somatic angiotensin I-converting enzyme | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(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)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-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: | Lubbe, L, Sewell, B.T, Sturrock, E.D. | | Deposit date: | 2021-10-30 | | Release date: | 2022-07-20 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Cryo-EM reveals mechanisms of angiotensin I-converting enzyme allostery and dimerization.
Embo J., 41, 2022
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