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1OU5
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BU of 1ou5 by Molmil
Crystal structure of human CCA-adding enzyme
Descriptor: tRNA CCA-adding enzyme
Authors:Augustin, M.A, Reichert, A.S, Betat, H, Huber, R, Moerl, M, Steegborn, C.
Deposit date:2003-03-24
Release date:2003-05-06
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Crystal Structure of the Human CCA-adding Enzyme: Insights into Template-independent Polymerization
J.Mol.Biol., 328, 2003
1G71
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BU of 1g71 by Molmil
CRYSTAL STRUCTURE OF PYROCOCCUS FURIOSUS DNA PRIMASE
Descriptor: CHLORIDE ION, DNA PRIMASE, SULFATE ION, ...
Authors:Augustin, M.A, Huber, R, Kaiser, J.T.
Deposit date:2000-11-08
Release date:2001-01-10
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Crystal structure of a DNA-dependent RNA polymerase (DNA primase).
Nat.Struct.Biol., 8, 2001
6OCO
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BU of 6oco by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 6
Descriptor: 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-03-25
Release date:2019-12-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6OCU
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BU of 6ocu by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 29
Descriptor: 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-03-25
Release date:2019-12-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Discovery and optimization of heteroaryl piperazines as potent and selective PI3K delta inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6PYR
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BU of 6pyr by Molmil
Human PI3Kdelta in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one)
Descriptor: (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-07-30
Release date:2019-08-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow.
Bioorg.Med.Chem.Lett., 29, 2019
6PYS
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BU of 6pys by Molmil
Human PI3Kalpha in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one)
Descriptor: (3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one, GLYCEROL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-07-30
Release date:2019-08-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow.
Bioorg.Med.Chem.Lett., 29, 2019
6PYU
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BU of 6pyu by Molmil
Human PI3Kdelta in complex with Compound 4-2 ((3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one)
Descriptor: (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Lesburg, C.A, Augustin, M.A.
Deposit date:2019-07-30
Release date:2019-08-28
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.54 Å)
Cite:Design of selective PI3K delta inhibitors using an iterative scaffold-hopping workflow.
Bioorg.Med.Chem.Lett., 29, 2019
1U7Z
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BU of 1u7z by Molmil
Phosphopantothenoylcysteine synthetase from E. coli, 4'-phosphopantothenoyl-CMP complex
Descriptor: Coenzyme A biosynthesis bifunctional protein coaBC, PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER
Authors:Stanitzek, S, Augustin, M.A, Huber, R, Kupke, T, Steinbacher, S.
Deposit date:2004-08-04
Release date:2004-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural Basis of CTP-Dependent Peptide Bond Formation in Coenzyme A Biosynthesis Catalyzed by Escherichia coli PPC Synthetase
STRUCTURE, 12, 2004
1U7U
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BU of 1u7u by Molmil
Phosphopantothenoylcysteine synthetase from E. coli
Descriptor: Coenzyme A biosynthesis bifunctional protein coaBC
Authors:Stanitzek, S, Augustin, M.A, Huber, R, Kupke, T, Steinbacher, S.
Deposit date:2004-08-04
Release date:2004-11-30
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis of CTP-Dependent Peptide Bond Formation in Coenzyme A Biosynthesis Catalyzed by Escherichia coli PPC Synthetase
STRUCTURE, 12, 2004
1U80
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BU of 1u80 by Molmil
Phosphopantothenoylcysteine synthetase from E. coli, CMP complex
Descriptor: CYTIDINE-5'-MONOPHOSPHATE, Coenzyme A biosynthesis bifunctional protein coaBC, PHOSPHATE ION
Authors:Stanitzek, S, Augustin, M.A, Huber, R, Kupke, T, Steinbacher, S.
Deposit date:2004-08-04
Release date:2004-11-30
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structural Basis of CTP-Dependent Peptide Bond Formation in Coenzyme A Biosynthesis Catalyzed by Escherichia coli PPC Synthetase
STRUCTURE, 12, 2004
1U7W
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BU of 1u7w by Molmil
Phosphopantothenoylcysteine synthetase from E. coli, CTP-complex
Descriptor: CALCIUM ION, CYTIDINE-5'-TRIPHOSPHATE, Coenzyme A biosynthesis bifunctional protein coaBC
Authors:Stanitzek, S, Augustin, M.A, Huber, R, Kupke, T, Steinbacher, S.
Deposit date:2004-08-04
Release date:2004-11-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural Basis of CTP-Dependent Peptide Bond Formation in Coenzyme A Biosynthesis Catalyzed by Escherichia coli PPC Synthetase
STRUCTURE, 12, 2004
5BYZ
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BU of 5byz by Molmil
ERK5 in complex with small molecule
Descriptor: 4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide, GLYCEROL, Mitogen-activated protein kinase 7
Authors:Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D.
Deposit date:2015-06-11
Release date:2016-05-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
5BYY
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BU of 5byy by Molmil
ERK5 IN COMPLEX WITH SMALL MOLECULE
Descriptor: 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Mitogen-activated protein kinase 7
Authors:Chen, H, Tucker, J, Wang, X, Gavine, P.R, Philips, C, Augustin, M.A, Schreiner, P, Steinbacher, S, Preston, M, Ogg, D.
Deposit date:2015-06-11
Release date:2016-05-04
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
6HX1
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BU of 6hx1 by Molmil
IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2
Descriptor: 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine, Serine/threonine-protein kinase/endoribonuclease IRE1
Authors:Augustin, M.A, Krapp, S, Bayliss, R, Collins, I.
Deposit date:2018-10-15
Release date:2019-02-27
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
J.Med.Chem., 62, 2019
7LQ1
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BU of 7lq1 by Molmil
HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 28
Descriptor: CHLORIDE ION, N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
Authors:Lesburg, C.A, Augustin, M.
Deposit date:2021-02-12
Release date:2022-02-16
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Discovery of a new series of PI3K-delta inhibitors from Virtual Screening.
Bioorg.Med.Chem.Lett., 42, 2021
6V52
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BU of 6v52 by Molmil
IDO1 IN COMPLEX WITH COMPOUND 1
Descriptor: 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide, Indoleamine 2,3-dioxygenase 1
Authors:Lesburg, C.A, Koenig, K.V, Augustin, M.A.
Deposit date:2019-12-03
Release date:2020-04-08
Last modified:2020-04-29
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1).
Acs Med.Chem.Lett., 11, 2020
4ZSG
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BU of 4zsg by Molmil
MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR
Descriptor: 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7
Authors:Tucker, J, Ogg, D.J.
Deposit date:2015-05-13
Release date:2016-05-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
4ZSJ
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BU of 4zsj by Molmil
MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR
Descriptor: 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7
Authors:Tucker, J, Ogg, D.J.
Deposit date:2015-05-13
Release date:2016-05-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016
4ZSL
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BU of 4zsl by Molmil
MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR
Descriptor: 3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7
Authors:Ogg, D.J, Tucker, J.
Deposit date:2015-05-13
Release date:2016-05-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Acta Crystallogr D Struct Biol, 72, 2016

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