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5MP7
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BU of 5mp7 by Molmil
Crystal structure of phosphoribosylpyrophosphate synthetase from Mycobacterium smegmatis
Descriptor: ACETATE ION, Ribose-phosphate pyrophosphokinase
Authors:Donini, S, Garavaglia, S, Ferraris, D.M, Miggiano, R, Mori, S, Shibayama, K, Rizzi, M.
Deposit date:2016-12-16
Release date:2017-04-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Biochemical and structural investigations on phosphoribosylpyrophosphate synthetase from Mycobacterium smegmatis.
PLoS ONE, 12, 2017
5HKF
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BU of 5hkf by Molmil
Crystal structure of Mycobacterium tuberculosis H37Rv orotate phosphoribosyltransferase in complex with 5-phospho-alpha-D-ribosyl 1-diphosphate (PRPP)
Descriptor: 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Orotate phosphoribosyltransferase
Authors:Donini, S, Ferraris, D.M, Bolognesi, G, Rizzi, M.
Deposit date:2016-01-14
Release date:2017-01-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural investigations on orotate phosphoribosyltransferase from Mycobacterium tuberculosis, a key enzyme of the de novo pyrimidine biosynthesis.
Sci Rep, 7, 2017
5HKL
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BU of 5hkl by Molmil
Crystal structure of Mycobacterium tuberculosis H37Rv orotate phosphoribosyltransferase in complex with inorganic phosphate
Descriptor: Orotate phosphoribosyltransferase, PHOSPHATE ION
Authors:Donini, S, Bolognesi, G, Rizzi, M.
Deposit date:2016-01-14
Release date:2017-01-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.899 Å)
Cite:Structural investigations on orotate phosphoribosyltransferase from Mycobacterium tuberculosis, a key enzyme of the de novo pyrimidine biosynthesis.
Sci Rep, 7, 2017
5HKI
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BU of 5hki by Molmil
Crystal structure of Mycobacterium tuberculosis H37Rv orotate phosphoribosyltransferase in complex with Fe(III) dicitrate
Descriptor: Iron(III) dicitrate, Orotate phosphoribosyltransferase
Authors:Donini, S, Ferraris, D.M, Bolognesi, G, Rizzi, M.
Deposit date:2016-01-14
Release date:2017-01-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural investigations on orotate phosphoribosyltransferase from Mycobacterium tuberculosis, a key enzyme of the de novo pyrimidine biosynthesis.
Sci Rep, 7, 2017
6Y4J
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BU of 6y4j by Molmil
Engineered Fructosyl Peptide Oxidase
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl Peptide Oxidase, GLYCEROL, ...
Authors:Donini, S, Rigoldi, F, Gautieri, A, Parisini, E.
Deposit date:2020-02-21
Release date:2021-01-13
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Rational backbone redesign of a fructosyl peptide oxidase to widen its active site access tunnel.
Biotechnol.Bioeng., 117, 2020
6QS9
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BU of 6qs9 by Molmil
Bovine Serum Albumin in complex with Ketoprofen
Descriptor: (R)-Ketoprofen, CALCIUM ION, Serum albumin
Authors:Donini, S, Parisini, E.
Deposit date:2019-02-20
Release date:2019-09-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.802 Å)
Cite:Biohybrid Electrospun Membrane for the Filtration of Ketoprofen Drug from Water.
Acs Omega, 4, 2019
6TOR
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BU of 6tor by Molmil
human O-phosphoethanolamine phospho-lyase
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Ethanolamine-phosphate phospho-lyase, GLYCEROL
Authors:Vettraino, C, Donini, S, Parisini, E.
Deposit date:2019-12-11
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural characterization of human O-phosphoethanolamine phospho-lyase.
Acta Crystallogr.,Sect.F, 76, 2020
4YBO
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BU of 4ybo by Molmil
Structure of Citrate Synthase from the Thermoacidophilic Euryarchaeon Thermolasma acidophilum
Descriptor: BICARBONATE ION, Citrate synthase
Authors:Murphy, J.R, Donini, S, Kappock, T.J.
Deposit date:2015-02-19
Release date:2015-09-02
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.179 Å)
Cite:An active site-tail interaction in the structure of hexahistidine-tagged Thermoplasma acidophilum citrate synthase.
Acta Crystallogr F Struct Biol Commun, 71, 2015
5OC2
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BU of 5oc2 by Molmil
Crystal structure of Asp295Cys/Lys303Cys Amadoriase I mutant from Aspergillus Fumigatus
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl amine:oxygen oxidoreductase
Authors:Rigoldi, F, Donini, S, Gautieri, A, Parisini, E.
Deposit date:2017-06-29
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Thermal stabilization of the deglycating enzyme Amadoriase I by rational design.
Sci Rep, 8, 2018
5OC3
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BU of 5oc3 by Molmil
Crystal structure of Ser67Cys/Pro121Cys Amadoriase I mutant from Aspergillus Fumigatus
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Fructosyl amine:oxygen oxidoreductase, GLYCEROL
Authors:Rigoldi, F, Donini, S, Gautieri, A, Parisini, E.
Deposit date:2017-06-29
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.153 Å)
Cite:Thermal stabilization of the deglycating enzyme Amadoriase I by rational design.
Sci Rep, 8, 2018
6F8W
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BU of 6f8w by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-18a
Descriptor: 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one, MAGNESIUM ION, ZINC ION, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-13
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.601 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6F6U
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BU of 6f6u by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-7b
Descriptor: 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone, GLYCEROL, MAGNESIUM ION, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-06
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.828 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6F8T
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BU of 6f8t by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-4a
Descriptor: (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol, MAGNESIUM ION, ZINC ION, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-13
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6F8V
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BU of 6f8v by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-18b
Descriptor: 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one, MAGNESIUM ION, ZINC ION, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-13
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6F8U
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BU of 6f8u by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-20b
Descriptor: 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone, MAGNESIUM ION, ZINC ION, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-13
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6F8X
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BU of 6f8x by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-26g
Descriptor: 1,2-ETHANEDIOL, 2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide, DIMETHYL SULFOXIDE, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-13
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6F8R
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BU of 6f8r by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-54
Descriptor: (2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-13
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.826 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6FDC
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BU of 6fdc by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-32a
Descriptor: (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, 1,2-ETHANEDIOL, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-22
Release date:2018-05-16
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
5FHZ
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BU of 5fhz by Molmil
Human aldehyde dehydrogenase 1A3 complexed with NAD(+) and retinoic acid
Descriptor: Aldehyde dehydrogenase family 1 member A3, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, RETINOIC ACID
Authors:Moretti, A, Rizzi, M, Garavaglia, S.
Deposit date:2015-12-22
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of human aldehyde dehydrogenase 1A3 complexed with NAD(+) and retinoic acid.
Sci Rep, 6, 2016
5J5R
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BU of 5j5r by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor VCC234718
Descriptor: INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
Authors:Pacitto, A, Ascher, D.B, Blundell, T.L.
Deposit date:2016-04-03
Release date:2016-10-19
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The Inosine Monophosphate Dehydrogenase, GuaB2, Is a Vulnerable New Bactericidal Drug Target for Tuberculosis.
ACS Infect Dis, 3, 2017
5K4Z
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BU of 5k4z by Molmil
M. thermoresistible IMPDH in complex with IMP and Compound 6
Descriptor: INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide
Authors:Pacitto, A, Ascher, D.B, Blundell, T.L.
Deposit date:2016-05-22
Release date:2016-10-19
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
5K4X
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BU of 5k4x by Molmil
M. thermoresistible IMPDH in complex with IMP and Compound 1
Descriptor: INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide
Authors:Pacitto, A, Ascher, D.B, Blundell, T.L.
Deposit date:2016-05-22
Release date:2016-10-19
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
6D4V
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BU of 6d4v by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422)
Descriptor: 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Authors:Ascher, D.B, Pacitto, A, Blundell, T.L.
Deposit date:2018-04-18
Release date:2019-05-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
6D4R
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BU of 6d4r by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134)
Descriptor: INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium
Authors:Ascher, D.B, Pacitto, A, Blundell, T.L.
Deposit date:2018-04-18
Release date:2019-05-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
6D4U
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BU of 6d4u by Molmil
M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 27 (VCC663664)
Descriptor: 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Authors:Ascher, D.B, Pacitto, A, Blundell, T.L.
Deposit date:2018-04-18
Release date:2019-05-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019

 

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