1OHW
 
 | | 4-AMINOBUTYRATE-AMINOTRANSFERASE inactivated by gamma-vinyl GABA | | Descriptor: | 4-AMINO HEXANOIC ACID, 4-AMINOBUTYRATE AMINOTRANSFERASE, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Storici, P, Schirmer, T. | | Deposit date: | 2003-06-03 | | Release date: | 2003-10-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of {Gamma}-Aminobutyric Acid (Gaba) Aminotransferase, a Pyridoxal 5'-Phosphate, and [2Fe-2S] Cluster-Containing Enzyme, Complexed with {Gamma}-Ethynyl-Gaba and with the Antiepilepsy Drug Vigabatrin
J.Biol.Chem., 279, 2004
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1OHY
 | | 4-AMINOBUTYRATE-AMINOTRANSFERASE inactivated by gamma-ethynyl GABA | | Descriptor: | (4E)-4-AMINOHEX-4-ENOIC ACID, 4-AMINOBUTYRATE AMINOTRANSFERASE, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Storici, P, Schirmer, T. | | Deposit date: | 2003-06-03 | | Release date: | 2003-10-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of {Gamma}-Aminobutyric Acid (Gaba) Aminotransferase, a Pyridoxal 5'-Phosphate, and [2Fe-2S] Cluster-Containing Enzyme, Complexed with {Gamma}-Ethynyl-Gaba and with the Antiepilepsy Drug Vigabatrin
J.Biol.Chem., 279, 2004
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1OHV
 | | 4-AMINOBUTYRATE-AMINOTRANSFERASE FROM PIG | | Descriptor: | 4-AMINOBUTYRATE AMINOTRANSFERASE, ACETATE ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Storici, P, Schirmer, T. | | Deposit date: | 2003-06-02 | | Release date: | 2003-10-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of {Gamma}-Aminobutyric Acid (Gaba) Aminotransferase, a Pyridoxal 5'-Phosphate, and [2Fe-2S] Cluster-Containing Enzyme, Complexed with {Gamma}-Ethynyl-Gaba and with the Antiepilepsy Drug Vigabatrin
J.Biol.Chem., 279, 2004
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2OAT
 | | ORNITHINE AMINOTRANSFERASE COMPLEXED WITH 5-FLUOROMETHYLORNITHINE | | Descriptor: | 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-PYRIDOXAL-5-OXO-6-HEPTENATE, ORNITHINE AMINOTRANSFERASE | | Authors: | Storici, P, Schirmer, T. | | Deposit date: | 1998-05-07 | | Release date: | 1998-12-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human ornithine aminotransferase complexed with the highly specific and potent inhibitor 5-fluoromethylornithine.
J.Mol.Biol., 285, 1999
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2XRU
 | | AURORA-A T288E COMPLEXED WITH PHA-828300 | | Descriptor: | 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Bindi, S, Fancelli, D, Alli, C, Berta, D, Bertrand, J.A, Cameron, A.D, Cappella, P, Carpinelli, P, Cervi, G, Croci, W, D'Anello, M, Forte, B, LauraGiorgini, M, Marsiglio, A, Moll, J, Pesenti, E, Pittala, V, Pulici, M, Riccardi-Sirtori, F, Roletto, F, Soncini, C, Storici, P, Varasi, M, Volpi, D, Zugnoni, P, Vianello, P. | | Deposit date: | 2010-09-22 | | Release date: | 2010-09-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity.
Bioorg.Med.Chem., 18, 2010
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2BMC
 | | Aurora-2 T287D T288D complexed with PHA-680632 | | Descriptor: | (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE, SERINE THREONINE-PROTEIN KINASE 6 | | Authors: | Cameron, A.D, Izzo, G, Sagliano, A, Rusconi, L, Storici, P, Fancelli, D, Berta, D, Bindi, S, Catana, C, Forte, B, Giordano, P, Mantegani, S, Meroni, M, Moll, J, Pittala, V, Severino, D, Tonani, R, Varasi, M, Vulpetti, A, Vianello, P. | | Deposit date: | 2005-03-11 | | Release date: | 2005-03-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.
J.Med.Chem., 48, 2005
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6Z4N
 | | CRYSTAL STRUCTURE OF OASS COMPLEXED WITH UPAR INHIBITOR | | Descriptor: | (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid, COBALT (II) ION, Cysteine synthase A, ... | | Authors: | Demitri, N, Storici, P, Campanini, B. | | Deposit date: | 2020-05-25 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Investigational Studies on a Hit Compound Cyclopropane-Carboxylic Acid Derivative Targeting O -Acetylserine Sulfhydrylase as a Colistin Adjuvant.
Acs Infect Dis., 7, 2021
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1B8G
 | | 1-AMINOCYCLOPROPANE-1-CARBOXYLATE SYNTHASE | | Descriptor: | PROTEIN (1-AMINOCYCLOPROPANE-1-CARBOXYLATE SYNTHASE), PYRIDOXAL-5'-PHOSPHATE | | Authors: | Capitani, G, Hohenester, E, Feng, L, Storici, P, Kirsch, J.F, Jansonius, J.N. | | Deposit date: | 1999-01-31 | | Release date: | 2000-01-26 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure of 1-aminocyclopropane-1-carboxylate synthase, a key enzyme in the biosynthesis of the plant hormone ethylene.
J.Mol.Biol., 294, 1999
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7NBY
 | | Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | 5-nitro-1,3-thiazole, CHLORIDE ION, Main Protease, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-01-28 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
To Be Published
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7NG3
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Int J Mol Sci, 22, 2021
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7NG6
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P1 in absence of DTT. | | Descriptor: | 3C-like proteinase, ACETATE ION, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-08 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Int J Mol Sci, 22, 2021
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7NF5
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-02-05 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Int J Mol Sci, 22, 2021
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2J50
 | | Structure of Aurora-2 in complex with PHA-739358 | | Descriptor: | N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION | | Authors: | Cameron, A.D, Izzo, G, Storici, P, Rusconi, L, Fancelli, D, Varasi, M, Berta, D, Bindi, S, Forte, B, Severino, D, Tonani, R, Vianello, P. | | Deposit date: | 2006-09-08 | | Release date: | 2006-11-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: Identification of a Potent Aurora Kinase Inhibitor with a Favorable Antitumor Kinase Inhibition Profile.
J.Med.Chem., 49, 2006
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2J4Z
 | | Structure of Aurora-2 in complex with PHA-680626 | | Descriptor: | 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE, ARSENIC, SERINE THREONINE-PROTEIN KINASE 6 | | Authors: | Cameron, A.D, Izzo, G, Storici, P, Rusconi, L, Fancelli, D, Varasi, M, Berta, D, Bindi, S, Forte, B, Severino, D, Tonani, R, Vianello, P. | | Deposit date: | 2006-09-08 | | Release date: | 2006-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: identification of a potent Aurora kinase inhibitor with a favorable antitumor kinase inhibition profile.
J. Med. Chem., 49, 2006
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7OY5
 | | Crystal structure of GSK3Beta in complex with ARN25068 | | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine | | Authors: | Tripathi, S.K, Balboni, B, Demuro, S, DiMartino, R, Giabbai, B, Storici, P, Ortega, J, Girotto, S, Cavalli, A. | | Deposit date: | 2021-06-23 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | ARN25068, a versatile starting point towards triple GSK-3 beta /FYN/DYRK1A inhibitors to tackle tau-related neurological disorders.
Eur.J.Med.Chem., 229, 2022
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8A5W
 | | Crystal structure of the human phosphoserine aminotransferase (PSAT) in complex with O-phosphoserine | | Descriptor: | (2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid, (2~{S})-2-[[(~{R})-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic acid, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ... | | Authors: | Costanzi, E, Demitri, N, Ullah, R, Marchesan, F, Peracchi, A, Zangelmi, E, Storici, P, Campanini, B. | | Deposit date: | 2022-06-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | L-serine biosynthesis in the human central nervous system: Structure and function of phosphoserine aminotransferase.
Protein Sci., 32, 2023
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8A5V
 | | Crystal structure of the human phosposerine aminotransferase (PSAT) | | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Phosphoserine aminotransferase, SULFATE ION | | Authors: | Costanzi, E, Demitri, N, Ullah, R, Marchesan, F, Peracchi, A, Zangelmi, E, Storici, P, Campanini, B. | | Deposit date: | 2022-06-16 | | Release date: | 2023-03-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | L-serine biosynthesis in the human central nervous system: Structure and function of phosphoserine aminotransferase.
Protein Sci., 32, 2023
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7Q5F
 | | Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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7Q5E
 | | Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | | Descriptor: | 3C-like proteinase, CHLORIDE ION, SODIUM ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2021-11-03 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route.
Eur.J.Med.Chem., 244, 2022
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7U36
 | | Crystal structure of human GSK3B in complex with ARN1484 | | Descriptor: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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7U2Z
 | | Crystal structure of human GSK3B in complex with G12 | | Descriptor: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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7U31
 | | Crystal structure of human GSK3B in complex with G5 | | Descriptor: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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7U33
 | | Crystal structure of human GSK3B in complex with ARN9133 | | Descriptor: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2022-02-25 | | Release date: | 2022-04-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays.
Int J Mol Sci, 23, 2022
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6HK4
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | | Descriptor: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2019-08-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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6HK3
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | | Descriptor: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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