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1QF8
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BU of 1qf8 by Molmil
TRUNCATED FORM OF CASEIN KINASE II BETA SUBUNIT (2-182) FROM HOMO SAPIENS
Descriptor: CASEIN KINASE II, MAGNESIUM ION, ZINC ION
Authors:Chantalat, L, Leroy, D, Filhol, O, Nueda, A, Benitez, M.J, Chambaz, E, Cochet, C, Dideberg, O.
Deposit date:1999-04-07
Release date:2000-04-19
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Crystal structure of the human protein kinase CK2 regulatory subunit reveals its zinc finger-mediated dimerization.
EMBO J., 18, 1999
1HQ3
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BU of 1hq3 by Molmil
CRYSTAL STRUCTURE OF THE HISTONE-CORE-OCTAMER IN KCL/PHOSPHATE
Descriptor: CHLORIDE ION, HISTONE H2A-IV, HISTONE H2B, ...
Authors:Chantalat, L, Nicholson, J.M, Lambert, S.J, Reid, A.J, Donovan, M.J, Reynolds, C.D, Wood, C.M, Baldwin, J.P.
Deposit date:2000-12-14
Release date:2001-01-24
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure of the histone-core octamer in KCl/phosphate crystals at 2.15 A resolution.
Acta Crystallogr.,Sect.D, 59, 2003
1E31
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BU of 1e31 by Molmil
SURVIVIN DIMER H. SAPIENS
Descriptor: APOPTOSIS INHIBITOR SURVIVIN, COBALT (II) ION, ZINC ION
Authors:Chantalat, L, Skoufias, D.A, Margolis, R.L, Dideberg, O.
Deposit date:2000-06-04
Release date:2001-01-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Crystal Structure of Human Survivin Reveals a Bow Tie-Shaped Dimer with Two Unusual Alpha-Helical Extensions
Mol.Cell, 6, 2000
1DXK
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BU of 1dxk by Molmil
Metallo-beta-lactamase from Bacillus cereus 569/H/9 C168S mutant
Descriptor: BICARBONATE ION, CLASS B BETA-LACTAMASE, ZINC ION
Authors:Chantalat, L, Duee, E, Dideberg, O.
Deposit date:2000-01-10
Release date:2000-08-25
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural effects of the active site mutation cysteine to serine in Bacillus cereus zinc-beta-lactamase.
Protein Sci., 9, 2000
1HGU
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BU of 1hgu by Molmil
HUMAN GROWTH HORMONE
Descriptor: HUMAN GROWTH HORMONE
Authors:Chantalat, L, Jones, N, Korber, F, Navaza, J, Pavlovsky, A.G.
Deposit date:1995-05-11
Release date:1995-12-07
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:THE CRYSTAL-STRUCTURE OF WILD-TYPE GROWTH-HORMONE AT 2.5 ANGSTROM RESOLUTION.
Protein Pept.Lett., 2, 1995
6FX0
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BU of 6fx0 by Molmil
Structure-based design of Trifarotene (CD5789), a potent and selective RAR gamma agonist for the treatment of acne
Descriptor: 6-[3-(1-adamantyl)-4-oxidanyl-phenyl]naphthalene-2-carboxylic acid, Retinoic acid receptor gamma, TETRAETHYLENE GLYCOL
Authors:Chantalat, L, Thoreau, E.
Deposit date:2018-03-08
Release date:2018-05-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design of Trifarotene (CD5789), a potent and selective RAR gamma agonist for the treatment of acne.
Bioorg. Med. Chem. Lett., 28, 2018
6F6R
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BU of 6f6r by Molmil
Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide
Descriptor: (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION
Authors:Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F.
Deposit date:2017-12-06
Release date:2018-05-02
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
J. Med. Chem., 61, 2018
1TZY
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BU of 1tzy by Molmil
Crystal Structure of the Core-Histone Octamer to 1.90 Angstrom Resolution
Descriptor: CHLORIDE ION, HISTONE H3, HISTONE H4-VI, ...
Authors:Wood, C.M, Nicholson, J.M, Chantalat, L, Reynolds, C.D, Lambert, S.J, Baldwin, J.P.
Deposit date:2004-07-12
Release date:2004-08-03
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:High-resolution structure of the native histone octamer.
Acta Crystallogr.,Sect.F, 61, 2005
5MTK
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BU of 5mtk by Molmil
Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199)
Descriptor: (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1
Authors:Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D.
Deposit date:2017-01-09
Release date:2018-02-28
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Playing against the odds: scaffold hopping from 3D-fragments
To Be Published
5MMV
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BU of 5mmv by Molmil
Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)
Descriptor: (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1
Authors:Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D.
Deposit date:2016-12-12
Release date:2017-12-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)
To Be Published
5LWP
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BU of 5lwp by Molmil
Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists
Descriptor: 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid, Nuclear receptor ROR-gamma
Authors:Ouvry, G, Bouix-Peter, C, Ciesielski, F, Chantalat, L, Christin, O, Comino, C, Duvert, D, Feret, C, Harris, C.S, Luzy, A.-P, Musicki, B, Orfila, D, Pascau, J, Parnet, V, Perrin, A, Pierre, R, Raffin, C, Rival, Y, Taquet, N, Thoreau, E, Hennequin, L.F.
Deposit date:2016-09-19
Release date:2016-11-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of phenoxyindazoles and phenylthioindazoles as ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 26, 2016
6GVF
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BU of 6gvf by Molmil
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
Descriptor: 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F.
Deposit date:2018-06-21
Release date:2019-10-02
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6GVH
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BU of 6gvh by Molmil
Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine
Descriptor: 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F.
Deposit date:2018-06-21
Release date:2019-10-02
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6GVI
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Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Descriptor: 3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F.
Deposit date:2018-06-21
Release date:2019-10-02
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
6GVG
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Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine
Descriptor: 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F.
Deposit date:2018-06-21
Release date:2019-10-02
Last modified:2019-12-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
1EEH
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BU of 1eeh by Molmil
UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE
Descriptor: UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE, URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE
Authors:Bertrand, J.A, Fanchon, E, Martin, L, Chantalat, L, Auger, G, Blanot, D, van Heijenoort, J, Dideberg, O.
Deposit date:2000-01-31
Release date:2001-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:"Open" structures of MurD: domain movements and structural similarities with folylpolyglutamate synthetase.
J.Mol.Biol., 301, 2000
1E0D
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BU of 1e0d by Molmil
UDP-N-Acetylmuramoyl-L-Alanine:D-Glutamate Ligase
Descriptor: SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE
Authors:Fanchon, E, Bertrand, J, Chantalat, L, Dideberg, O.
Deposit date:2000-03-24
Release date:2000-06-09
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:"Open" Structures of Murd: Domain Movements and Structural Similarities with Folylpolyglutamate Synthetase.
J.Mol.Biol., 301, 2000
6G3O
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BU of 6g3o by Molmil
Crystal structure of human HDAC2 in complex with (R)-6-[3,4-Dioxo-2-(4-trifluoromethoxy-phenylamino)-cyclobut-1-enylamino]-heptanoic acid hydroxyamide
Descriptor: (6~{R})-6-[[3,4-bis(oxidanylidene)-2-[[4-(trifluoromethyloxy)phenyl]amino]cyclobuten-1-yl]amino]-~{N}-oxidanyl-heptanamide, CALCIUM ION, Histone deacetylase 2, ...
Authors:Isabet, T, Aurelly, M, Chantalat, L, Thoreau, E.
Deposit date:2018-03-26
Release date:2018-06-27
Last modified:2018-08-29
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Squaramides as novel class I and IIB histone deacetylase inhibitors for topical treatment of cutaneous t-cell lymphoma.
Bioorg. Med. Chem. Lett., 28, 2018
1H87
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BU of 1h87 by Molmil
Gadolinium derivative of tetragonal Hen Egg-White Lysozyme at 1.7 A resolution
Descriptor: 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ...
Authors:Girard, E, Chantalat, L, Vicat, J, Kahn, R.
Deposit date:2001-01-25
Release date:2002-01-15
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Gd-Hp-Do3A, a Complex to Obtain High-Phasing-Power Heavy Atom Derivatives for Sad and MAD Experiments. Results with Tetragonal Hen Egg-White Lysozyme
Acta Crystallogr.,Sect.D, 58, 2001
1MQO
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BU of 1mqo by Molmil
Metallo-beta-lactamase BcII Cd substituted from Bacillus cereus at 1.35 angstroms resolution
Descriptor: Beta-lactamase II, CADMIUM ION, CITRIC ACID
Authors:Garcia-Saez, I, Chantalat, L, Dideberg, O.
Deposit date:2002-09-17
Release date:2004-05-18
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:High resolution structure of the Cd substituted BcII from Bacillus cereus
To be Published
1DYP
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BU of 1dyp by Molmil
1,3-ALPHA-1,4-BETA-D-GALACTOSE-4-SULFATE-3,6-ANHYDRO-D-GALACTOSE 4 GALACTOHYDROLASE
Descriptor: CADMIUM ION, CHLORIDE ION, KAPPA-CARRAGEENASE
Authors:Michel, G, Chantalat, L, Dideberg, O.
Deposit date:2000-02-04
Release date:2001-01-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:The Kappa-Carrageenase of P. Carrageenovora Features a Tunnel-Shaped Active Site: A Novel Insight in the Evolution of Clan-B Glycoside Hydrolases
Structure, 9, 2001
1H80
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1,3-ALPHA-1,4-BETA-D-GALACTOSE-4-SULFATE- 3,6-ANHYDRO-D-GALACTOSE-2-SULFATE 4 GALACTOHYDROLASE
Descriptor: CALCIUM ION, CHLORIDE ION, GLYCEROL, ...
Authors:Michel, G, Chantalat, L, Dideberg, O.
Deposit date:2001-01-22
Release date:2001-11-27
Last modified:2018-10-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The Iota-Carrageenase of Alteromonas Fortis. A Beta-Helix Fold-Containing Enzyme for the Degradation of a Highly Polyanionic Polysaccharide
J.Biol.Chem., 276, 2001
8A9M
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BU of 8a9m by Molmil
Hippeastrum hybrid agglutinin, HHA, complex with beta-mannose
Descriptor: Agglutinin, PHOSPHATE ION, beta-D-mannopyranose
Authors:Rizkallah, P.J.
Deposit date:2022-06-28
Release date:2022-10-05
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:X-ray structure solution of amaryllis lectin by molecular replacement with only 4% of the total diffracting matter.
Acta Crystallogr D Biol Crystallogr, 52, 1996
1I1N
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BU of 1i1n by Molmil
HUMAN PROTEIN L-ISOASPARTATE O-METHYLTRANSFERASE WITH S-ADENOSYL HOMOCYSTEINE
Descriptor: PROTEIN-L-ISOASPARTATE O-METHYLTRANSFERASE, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Smith, C.D, Chattopadhyay, D, Carson, M, Friedman, A.M, Skinner, M.M.
Deposit date:2001-02-02
Release date:2002-03-13
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of human L-isoaspartyl-O-methyl-transferase with S-adenosyl homocysteine at 1.6-A resolution and modeling of an isoaspartyl-containing peptide at the active site.
Protein Sci., 11, 2002
1E8C
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Structure of MurE the UDP-N-acetylmuramyl tripeptide synthetase from E. coli
Descriptor: 2,6-DIAMINOPIMELIC ACID, CHLORIDE ION, UDP-N-ACETYLMURAMOYLALANYL-D-GLUTAMATE--2,6-DIAMINOPIMELATE LIGASE, ...
Authors:Gordon, E.J, Chantala, L, Dideberg, O.
Deposit date:2000-09-19
Release date:2001-09-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of Udp-N-Acetylmuramoyl-L-Alanyl-D-Glutamate: Meso-Diaminopimelate Ligase from Escherichia Coli
J.Biol.Chem., 276, 2001

 

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