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1ZHN
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BU of 1zhn by Molmil
Crystal Structure of mouse CD1d bound to the self ligand phosphatidylcholine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-[(DODECANOYLOXY)METHYL]-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-3,5,8-TRIOXA-4-PHOSPHADOTRIACONTAN-1-AMINIUM 4-OXIDE, CD1d1 antigen, ...
Authors:Giabbai, B, Sidobre, S, Crispin, M.M.D, Sanchez Ruiz, Y, Bachi, A, Kronenberg, M, Wilson, I.A, Degano, M.
Deposit date:2005-04-26
Release date:2005-07-19
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of mouse CD1d bound to the self ligand phosphatidylcholine: a molecular basis for NKT cell activation
J.Immunol., 175, 2005
1Q8F
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BU of 1q8f by Molmil
Crystal Structure of the E.coli pyrimidine nucleoside hydrolase yeiK
Descriptor: CALCIUM ION, GLYCEROL, Pyrimidine nucleoside hydrolase
Authors:Giabbai, B, Degano, M.
Deposit date:2003-08-21
Release date:2004-05-11
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure to 1.7 a of the Escherichia coli pyrimidine nucleoside hydrolase YeiK, a novel candidate for cancer gene therapy.
STRUCTURE, 12, 2004
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
3MKM
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BU of 3mkm by Molmil
Crystal structure of the E. coli pyrimidine nucleoside hydrolase YeiK (Apo-form)
Descriptor: CALCIUM ION, Putative uncharacterized protein YeiK
Authors:Garau, G, Fornili, A, Giabbai, B, Degano, M.
Deposit date:2010-04-15
Release date:2010-12-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Energy Landscapes Associated with Macromolecular Conformational Changes from Endpoint Structures
J.Am.Chem.Soc., 132, 2010
3MKN
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BU of 3mkn by Molmil
Crystal structure of the E. coli pyrimidine nucleosidase YeiK bound to a competitive inhibitor
Descriptor: (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol, CALCIUM ION, Putative uncharacterized protein YeiK
Authors:Garau, G, Fornili, A, Giabbai, B, Degano, M.
Deposit date:2010-04-15
Release date:2010-12-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2 Å)
Cite:Energy Landscapes Associated with Macromolecular Conformational Changes from Endpoint Structures
J.Am.Chem.Soc., 132, 2010
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
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
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
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
6HK4
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BU of 6hk4 by Molmil
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
6HK3
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BU of 6hk3 by Molmil
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
6HK7
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BU of 6hk7 by Molmil
Crystal structure of GSK-3B in complex with pyrazine inhibitor C50
Descriptor: 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
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 (3.2 Å)
Cite:Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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
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
7NG3
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BU of 7ng3 by Molmil
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
7NF5
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BU of 7nf5 by Molmil
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
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
7BFB
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BU of 7bfb by Molmil
Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
Descriptor: 1,2-ETHANEDIOL, Main Protease, N-phenyl-2-selanylbenzamide, ...
Authors:Costanzi, E, Demitri, N, Giabbai, B, Storici, P.
Deposit date:2021-01-02
Release date:2021-03-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structure of ebselen covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
To Be Published
7BE7
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BU of 7be7 by Molmil
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ...
Authors:Costanzi, E, Demitri, N, Giabbai, B, Storici, P.
Deposit date:2020-12-22
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.68 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
7BB2
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BU of 7bb2 by Molmil
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (spacegroup P2(1)2(1)2(1))
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ...
Authors:Costanzi, E, Demitri, N, Giabbai, B, Storici, P.
Deposit date:2020-12-16
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 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
7BGP
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BU of 7bgp by Molmil
Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in absence of DTT.
Descriptor: 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ...
Authors:Costanzi, E, Demitri, N, Giabbai, B, Storici, P.
Deposit date:2021-01-08
Release date:2021-03-03
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.68 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
3B9X
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BU of 3b9x by Molmil
Crystal structure of the E. coli pyrimidine nucleoside hydrolase YeiK in complex with inosine
Descriptor: CALCIUM ION, INOSINE, Pyrimidine-specific ribonucleoside hydrolase rihB, ...
Authors:Iovane, E, Degano, M.
Deposit date:2007-11-07
Release date:2008-04-01
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for substrate specificity in group I nucleoside hydrolases
Biochemistry, 47, 2008
7OY6
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BU of 7oy6 by Molmil
Crystal structure of human DYRK1A in complex with ARN25068
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{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, 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 (2.38 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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