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1OHV
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BU of 1ohv by Molmil
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
1OHW
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BU of 1ohw by Molmil
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
1OHY
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BU of 1ohy by Molmil
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
2OAT
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BU of 2oat by Molmil
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
2XRU
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BU of 2xru by Molmil
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
6EGR
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BU of 6egr by Molmil
Crystal structure of Citrobacter freundii methionine gamma-lyase with V358Y replacement
Descriptor: DI(HYDROXYETHYL)ETHER, Methionine gamma-lyase, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Revtovich, S.V, Demitri, N, Raboni, S, Nikulin, A.D, Morozova, E.A, Demidkina, T.V, Storici, P, Mozzarelli, A.
Deposit date:2017-09-12
Release date:2018-10-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Engineering methionine gamma-lyase from Citrobacter freundii for anticancer activity.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
7B3E
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BU of 7b3e by Molmil
Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2
Descriptor: 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ...
Authors:Costanzi, E, Demitri, N, Giabbai, B, Storici, P.
Deposit date:2020-11-30
Release date:2021-01-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Acs Pharmacol Transl Sci, 4, 2021
2BMC
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BU of 2bmc by Molmil
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
1B8G
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BU of 1b8g by Molmil
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
6Z4N
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BU of 6z4n by Molmil
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
7ALI
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BU of 7ali by Molmil
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup P2(1)).
Descriptor: 3C-like proteinase
Authors:Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P.
Deposit date:2020-10-06
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 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
7ALH
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BU of 7alh by Molmil
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup C2).
Descriptor: 3C-like proteinase
Authors:Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P.
Deposit date:2020-10-06
Release date:2020-12-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 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
7OY5
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BU of 7oy5 by Molmil
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
2J4Z
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BU of 2j4z by Molmil
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
2J50
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BU of 2j50 by Molmil
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
8A5W
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BU of 8a5w by Molmil
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, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, PHOSPHOSERINE, ...
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:2024-09-11
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
8A5V
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BU of 8a5v by Molmil
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
7Q5F
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BU of 7q5f by Molmil
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
7Q5E
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BU of 7q5e by Molmil
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
7U36
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BU of 7u36 by Molmil
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
7U33
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BU of 7u33 by Molmil
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
7U2Z
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BU of 7u2z by Molmil
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
7U31
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BU of 7u31 by Molmil
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
7NBY
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BU of 7nby by Molmil
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
7NG6
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BU of 7ng6 by Molmil
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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