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1G63
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BU of 1g63 by Molmil
PEPTIDYL-CYSTEINE DECARBOXYLASE EPID
Descriptor: EPIDERMIN MODIFYING ENZYME EPID, FLAVIN MONONUCLEOTIDE
Authors:Blaesse, M, Kupke, T, Huber, R, Steinbac, S.
Deposit date:2000-11-03
Release date:2001-05-03
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of the peptidyl-cysteine decarboxylase EpiD complexed with a pentapeptide substrate.
EMBO J., 19, 2000
1G5Q
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BU of 1g5q by Molmil
EPID H67N COMPLEXED WITH SUBSTRATE PEPTIDE DSYTC
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, EPIDERMIN MODIFYING ENZYME EPID, FLAVIN MONONUCLEOTIDE, ...
Authors:Blaesse, M, Kupke, T, Huber, R, Steinbacher, S.
Deposit date:2000-11-02
Release date:2001-05-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.57 Å)
Cite:Crystal structure of the peptidyl-cysteine decarboxylase EpiD complexed with a pentapeptide substrate.
EMBO J., 19, 2000
1P3Y
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BU of 1p3y by Molmil
MrsD from Bacillus sp. HIL-Y85/54728
Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, MrsD protein
Authors:Blaesse, M, Kupke, T, Huber, R, Steinbacher, S.
Deposit date:2003-04-19
Release date:2003-08-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Structure of MrsD, an FAD-binding protein of the HFCD family.
Acta Crystallogr.,Sect.D, 59, 2003
6T8P
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BU of 6t8p by Molmil
HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
Descriptor: 1,2-ETHANEDIOL, 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide, IODIDE ION, ...
Authors:Blaesse, M, Venalainen, J.
Deposit date:2019-10-24
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6T8Q
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BU of 6t8q by Molmil
HKATII IN COMPLEX WITH LIGAND (2R)-N-benzyl-1-[6-methyl-5-(oxan-4-yl)-7-oxo-6H,7H-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
Descriptor: (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide, ACETATE ION, CADMIUM ION, ...
Authors:Blaesse, M, Venalainen, J.
Deposit date:2019-10-24
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6B8A
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BU of 6b8a by Molmil
Crystal structure of MvfR ligand binding domain in complex with M64
Descriptor: 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide, COBALT HEXAMMINE(III), DNA-binding transcriptional regulator
Authors:Kitao, T, Steinbacher, S, Maskos, K, Blaesse, M, Rahme, L.G.
Deposit date:2017-10-05
Release date:2018-01-31
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Molecular Insights into Function and Competitive Inhibition ofPseudomonas aeruginosaMultiple Virulence Factor Regulator.
MBio, 9, 2018
6E5B
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BU of 6e5b by Molmil
Human Immunoproteasome 20S particle in complex with compound 1
Descriptor: Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ...
Authors:Steinbacher, S, Augustin, M, Blaesse, M, Harris, S.F.
Deposit date:2018-07-19
Release date:2019-09-11
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Design and Evaluation of Highly Selective Human Immunoproteasome Inhibitors Reveal a Compensatory Process That Preserves Immune Cell Viability.
J.Med.Chem., 62, 2019
6HGY
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BU of 6hgy by Molmil
CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C
Descriptor: Cathepsin K, THALASSOSPIRAMIDE C
Authors:Zakarian, A, Buckman, B.O, Adler, M, Griessner, A, Blaesse, M.
Deposit date:2018-08-23
Release date:2019-06-26
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Total Synthesis of Covalent Cysteine Protease Inhibitor N-Desmethyl Thalassospiramide C and Crystallographic Evidence for Its Mode of Action.
Org.Lett., 21, 2019
1ZRZ
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BU of 1zrz by Molmil
Crystal Structure of the Catalytic Domain of Atypical Protein Kinase C-iota
Descriptor: 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, Protein kinase C, iota
Authors:Messerschmidt, A, Macieira, S, Velarde, M, Baedeker, M, Benda, C, Jestel, A, Brandstetter, H, Neuefeind, T, Blaesse, M, Structural Proteomics in Europe (SPINE)
Deposit date:2005-05-23
Release date:2005-09-13
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of the Catalytic Domain of Human Atypical Protein Kinase C-iota Reveals Interaction Mode of Phosphorylation Site in Turn Motif
J.Mol.Biol., 352, 2005
3RGF
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BU of 3rgf by Molmil
Crystal Structure of human CDK8/CycC
Descriptor: 1,2-ETHANEDIOL, 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, Cyclin-C, ...
Authors:Schneider, E.V, Boettcher, J, Blaesse, M, Huber, R, Maskos, K.
Deposit date:2011-04-08
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The Structure of CDK8/CycC Implicates Specificity in the CDK/Cyclin Family and Reveals Interaction with a Deep Pocket Binder.
J.Mol.Biol., 412, 2011
1MVN
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BU of 1mvn by Molmil
PPC decarboxylase mutant C175S complexed with pantothenoylaminoethenethiol
Descriptor: 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE, FLAVIN MONONUCLEOTIDE, PPC decarboxylase AtHAL3a
Authors:Steinbacher, S, Hernandez-Acosta, P, Bieseler, B, Blaesse, M, Huber, R, Culianez-Macia, F.A, Kupke, T.
Deposit date:2002-09-26
Release date:2003-03-04
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Crystal Structure of the Plant PPC Decarboxylase AtHAL3a Complexed with an Ene-thiol Reaction Intermediate
J.Mol.Biol., 327, 2003
1MVL
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BU of 1mvl by Molmil
PPC decarboxylase mutant C175S
Descriptor: FLAVIN MONONUCLEOTIDE, PPC decarboxylase AtHAL3a
Authors:Steinbacher, S, Hernandez-Acosta, P, Bieseler, B, Blaesse, M, Huber, R, Culianez-Macia, F.A, Kupke, T.
Deposit date:2002-09-26
Release date:2003-03-04
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of the Plant PPC Decarboxylase AtHAL3a Complexed with an Ene-thiol Reaction Intermediate
J.Mol.Biol., 327, 2003
4EAW
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BU of 4eaw by Molmil
HCV NS5B in complex with IDX375
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide, ...
Authors:Dousson, C.B, Paparin, J.-L, Surleraux, D, Augustin, M, Blaesse, M, Hoeppner, S, Krapp, S, Wenzkowski, C.
Deposit date:2012-03-22
Release date:2013-03-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:HCV NS5B in complex with IDX375
To be Published
1G8H
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BU of 1g8h by Molmil
ATP SULFURYLASE FROM S. CEREVISIAE: THE TERNARY PRODUCT COMPLEX WITH APS AND PPI
Descriptor: ACETIC ACID, ADENOSINE-5'-PHOSPHOSULFATE, CADMIUM ION, ...
Authors:Ullrich, T.C, Blaesse, M, Huber, R.
Deposit date:2000-11-17
Release date:2001-05-23
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation.
EMBO J., 20, 2001
1G8F
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BU of 1g8f by Molmil
ATP SULFURYLASE FROM S. CEREVISIAE
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETIC ACID, CADMIUM ION, ...
Authors:Ullrich, T.C, Blaesse, M, Huber, R.
Deposit date:2000-11-17
Release date:2001-05-23
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation.
EMBO J., 20, 2001
1G8G
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BU of 1g8g by Molmil
ATP SULFURYLASE FROM S. CEREVISIAE: THE BINARY PRODUCT COMPLEX WITH APS
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETIC ACID, ADENOSINE-5'-PHOSPHOSULFATE, ...
Authors:Ullrich, T.C, Blaesse, M, Huber, R.
Deposit date:2000-11-17
Release date:2001-05-23
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of ATP sulfurylase from Saccharomyces cerevisiae, a key enzyme in sulfate activation.
EMBO J., 20, 2001
8VXE
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BU of 8vxe by Molmil
Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6
Descriptor: (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14
Authors:Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A.
Deposit date:2024-02-04
Release date:2024-05-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
6VN2
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BU of 6vn2 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 18
Descriptor: 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
6VN3
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BU of 6vn3 by Molmil
USP7 IN COMPLEX WITH LIGAND COMPOUND 23
Descriptor: 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M.
Deposit date:2020-01-29
Release date:2020-04-29
Last modified:2020-06-17
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
6HZV
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BU of 6hzv by Molmil
HUMAN JAK3 IN COMPLEX WITH LASW959 PROTEIN IN COMPLEX WITH LIGAND
Descriptor: 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile, Tyrosine-protein kinase JAK3
Authors:Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M.
Deposit date:2018-10-24
Release date:2019-10-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
J.Med.Chem., 62, 2019
6HZU
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BU of 6hzu by Molmil
HUMAN JAK1 IN COMPLEX WITH LASW1393
Descriptor: 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile, Tyrosine-protein kinase JAK1
Authors:Lozoya, E, Segarra, V, Bach, J, Jestel, A, Lammens, A, Blaesse, M.
Deposit date:2018-10-24
Release date:2019-10-23
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of 2-Imidazopyridine and 2-Aminopyridone Purinones as Potent Pan-Janus Kinase (JAK) Inhibitors for the Inhaled Treatment of Respiratory Diseases.
J.Med.Chem., 62, 2019
5WR7
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BU of 5wr7 by Molmil
Crystal structure of Trk-A complexed with a selective inhibitor CH7057288
Descriptor: High affinity nerve growth factor receptor, N-tert-butyl-2-[2-[6,6-dimethyl-8-(methylsulfonylamino)-11-oxidanylidene-naphtho[2,3-b][1]benzofuran-3-yl]ethynyl]-6-methyl-pyridine-4-carboxamide
Authors:Tanaka, H, Blaesse, M, Augustin, M, Goesser, C.
Deposit date:2016-11-30
Release date:2017-12-06
Last modified:2018-12-19
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Selective TRK Inhibitor CH7057288 against TRK Fusion-Driven Cancer.
Mol. Cancer Ther., 17, 2018
6I6F
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BU of 6i6f by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 1
Descriptor: 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Sepiapterin reductase, ...
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
6I6V
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BU of 6i6v by Molmil
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 6
Descriptor: 1,2-ETHANEDIOL, 2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Alen, J, Schade, M, Wagener, M, Blaesse, M.
Deposit date:2018-11-15
Release date:2019-07-10
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors.
J.Med.Chem., 62, 2019
5M6U
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BU of 5m6u by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH LASW1579
Descriptor: 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Segarra, V, Hernandez, B, Lozoya, E, Blaesse, M, Hoeppner, S, Jestel, A.
Deposit date:2016-10-26
Release date:2017-02-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Discovery of a Potent, Selective, and Orally Available PI3K delta Inhibitor for the Treatment of Inflammatory Diseases.
ACS Med Chem Lett, 8, 2017

 

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