1U3L
 
 | | IspF with Mg and CDP | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, CYTIDINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Steinbacher, S, Kaiser, J, Wungsintaweekul, J, Hechst, S, Eisenreich, W, Gerhardt, S, Bacher, A, Rohdich, F. | | Deposit date: | 2004-07-22 | | Release date: | 2004-08-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase Involved in Mevalonate Independent Biosynthesis of Isoprenoids
J.Mol.Biol., 316, 2002
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1TSP
 | | CRYSTAL STRUCTURE OF P22 TAILSPIKE PROTEIN: INTERDIGITATED SUBUNITS IN A THERMOSTABLE TRIMER | | Descriptor: | TAILSPIKE-PROTEIN | | Authors: | Steinbacher, S, Seckler, R, Miller, S, Steipe, B, Huber, R, Reinemer, P. | | Deposit date: | 1994-06-16 | | Release date: | 1995-09-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of P22 tailspike protein: interdigitated subunits in a thermostable trimer.
Science, 265, 1994
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1MVN
 | | 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
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1MVL
 | | 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
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1ONN
 | | IspC apo structure | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase | | Authors: | Steinbacher, S, Kaiser, J, Eisenreich, W, Huber, R, Bacher, A, Rohdich, F. | | Deposit date: | 2003-02-28 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis of fosmidomycin action revealed by the complex with 2-C-methyl-D-erythritol
4-phosphate synthase (IspC). Implications for the catalytic mechanism and anti-malaria
drug development.
J.BIOL.CHEM., 278, 2003
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1ONO
 | | IspC Mn2+ complex | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, MANGANESE (II) ION | | Authors: | Steinbacher, S, Kaiser, J, Eisenreich, W, Huber, R, Bacher, A, Rohdich, F. | | Deposit date: | 2003-02-28 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of fosmidomycin action revealed by the complex with 2-C-methyl-D-erythritol
4-phosphate synthase (IspC). Implications for the catalytic mechanism and anti-malaria
drug development.
J.BIOL.CHEM., 278, 2003
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1QSD
 | | RBL2P, BETA-TUBULIN BINDING POST-CHAPERONIN COFACTOR | | Descriptor: | PROTEIN (BETA-TUBULIN BINDING POST-CHAPERONIN COFACTOR) | | Authors: | Steinbacher, S. | | Deposit date: | 1999-06-21 | | Release date: | 1999-12-22 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of the post-chaperonin beta-tubulin binding cofactor Rbl2p
Nat.Struct.Biol., 6, 1999
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1ONP
 | | IspC complex with Mn2+ and fosmidomycin | | Descriptor: | 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, MANGANESE (II) ION | | Authors: | Steinbacher, S, Kaiser, J, Eisenreich, W, Huber, R, Bacher, A, Rohdich, F. | | Deposit date: | 2003-02-28 | | Release date: | 2003-03-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of fosmidomycin action revealed by the complex with 2-C-methyl-D-erythritol
4-phosphate synthase (IspC). Implications for the catalytic mechanism and anti-malaria
drug development.
J.BIOL.CHEM., 278, 2003
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1G63
 | | 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
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8R7B
 | | SARS-CoV-2 NSP14 in complex with SAH and TDI-015051 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Guanine-N7 methyltransferase nsp14, ... | | Authors: | Meyer, C, Garzia, A, Miller, M, Huggins, D.J, Myers, R.W, Liverton, N, Kargman, S, Nitsche, J, Ganichkin, O, Steinbacher, S, Meinke, P.T, Tuschl, T. | | Deposit date: | 2023-11-24 | | Release date: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Small-molecule inhibition of SARS-CoV-2 guanine-N7 RNA cap methyltransferase
To Be Published
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3LU8
 | | Human serum albumin in complex with compound 3 | | Descriptor: | N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide, Serum albumin | | Authors: | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | Deposit date: | 2010-02-17 | | Release date: | 2010-10-27 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
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3LU6
 | | Human serum albumin in complex with compound 1 | | Descriptor: | Serum albumin, [(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid | | Authors: | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | Deposit date: | 2010-02-17 | | Release date: | 2010-10-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
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3LU7
 | | Human serum albumin in complex with compound 2 | | Descriptor: | 4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid, PHOSPHATE ION, Serum albumin | | Authors: | Buttar, D, Colclough, N, Gerhardt, S, MacFaul, P.A, Phillips, S.D, Plowright, A, Whittamore, P, Tam, K, Maskos, K, Steinbacher, S, Steuber, H. | | Deposit date: | 2010-02-17 | | Release date: | 2010-10-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A combined spectroscopic and crystallographic approach to probing drug-human serum albumin interactions
Bioorg.Med.Chem., 18, 2010
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5T8F
 | | p110delta/p85alpha with taselisib (GDC-0032) | | Descriptor: | 2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Moertl, M, Steinbacher, S, Eigenbrot, C. | | Deposit date: | 2016-09-07 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K).
J. Med. Chem., 60, 2017
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8VXE
 | | 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
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5DXH
 | | p110alpha/p85alpha with compound 5 | | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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3RO5
 | | Crystal structure of influenza A virus nucleoprotein with ligand | | Descriptor: | Nucleocapsid protein, [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone | | Authors: | Pearce, B.C, Edavettal, S, McDonnell, P.A, Lewis, H.A, Steinbacher, S, Baldwin, E.T, Langley, D.R, Maskos, K, Mortl, M, Kiefersauer, R. | | Deposit date: | 2011-04-25 | | Release date: | 2011-09-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Inhibition of influenza virus replication via small molecules that induce the formation of higher-order nucleoprotein oligomers.
Proc.Natl.Acad.Sci.USA, 108, 2011
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5DXU
 | | p110delta/p85alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXT
 | | p110alpha with GDC-0326 | | Descriptor: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | Deposit date: | 2015-09-23 | | Release date: | 2016-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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3HHA
 | | Crystal structure of cathepsin L in complex with AZ12878478 | | Descriptor: | ACETATE ION, Cathepsin L1, GLYCEROL, ... | | Authors: | Asaad, N, Bethel, P.A, Coulson, M.D, Dawson, J, Ford, S.J, Gerhardt, S, Grist, M, Hamlin, G.A, James, M.J, Jones, E.V, Karoutchi, G.I, Kenny, P.W, Morley, A.D, Oldham, K, Rankine, N, Ryan, D, Wells, S.L, Wood, L, Augustin, M, Krapp, S, Simader, H, Steinbacher, S. | | Deposit date: | 2009-05-15 | | Release date: | 2009-06-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Dipeptidyl nitrile inhibitors of Cathepsin L.
Bioorg.Med.Chem.Lett., 19, 2009
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4NMH
 | | 11-beta-HSD1 in complex with a 3,3-Di-methyl-azetidin-2-one | | Descriptor: | (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | McCoull, W, Augustin, M, Blake, C, Ertan, A, Kilgour, E.K, Krapp, S, Moore, J.E, Newcombe, N.J, Packer, M.J, Rees, A, Revill, J, Scott, J.S, Selmi, N, Gerhardt, S, Ogg, D.J, Steinbacher, S, Whittamore, P.R.O. | | Deposit date: | 2013-11-15 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11 beta-hydroxysteroid dehydrogenase type 1 (11-beta-HSD1)
TO BE PUBLISHED
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3TG6
 | | Crystal Structure of Influenza A Virus nucleoprotein with Ligand | | Descriptor: | Nucleocapsid protein, [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-chloropyridin-3-yl)-5-methyl-1,2-oxazol-4-yl]methanone | | Authors: | Pearce, B.C, Lewis, H.A, McDonnell, P.A, Steinbacher, S, Kiefersauer, R, Mortl, M, Maskos, K, Edavettal, S, Baldwin, E.T, Langley, D.R. | | Deposit date: | 2011-08-17 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Biophysical and Structural Characterization of a Novel Class of Influenza Virus Inhibitors
To be Published
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2JDW
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4H58
 | | BRAF in complex with compound 3 | | Descriptor: | CHLORIDE ION, N-(4-{[(2-methoxyethyl)amino]methyl}phenyl)-6-(pyridin-4-yl)quinazolin-2-amine, Serine/threonine-protein kinase B-raf | | Authors: | Vasbinder, M, Aquila, B, Augustin, M, Chueng, T, Cook, D, Drew, L, Fauber, B, Glossop, S, Godin, R, Grondine, M, Hennessy, E, Johannes, J, Lee, S, Lyne, P, Moertl, M, Omer, C, Palakurthi, S, Pontz, T, Read, J, Sha, L, Shen, M, Steinbacher, S, Wang, H, Wu, A, Ye, M, Bagal, B. | | Deposit date: | 2012-09-18 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery and Optimization of a Novel Series of Potent Mutant B-Raf(V600E) Selective Kinase Inhibitors.
J.Med.Chem., 56, 2013
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3HKF
 | | Murine unglycosylated IgG Fc fragment | | Descriptor: | CHLORIDE ION, Igh protein, MAGNESIUM ION | | Authors: | Feige, M.J, Nath, S, Catharino, S.R, Weinfurtner, D, Steinbacher, S, Buchner, J. | | Deposit date: | 2009-05-23 | | Release date: | 2009-11-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of the murine unglycosylated IgG1 Fc fragment
J.Mol.Biol., 391, 2009
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