1M1L
 
 | | Human Suppressor of Fused (N-terminal domain) | | Descriptor: | Suppressor of Fused | | Authors: | Merchant, M, Vajdos, F.F, Ultsch, M, Maun, H.R, Wendt, U, Cannon, J, Lazarus, R.A, de Vos, A.M, de Sauvage, F.J. | | Deposit date: | 2002-06-19 | | Release date: | 2004-02-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Suppressor of fused regulates Gli activity through a dual binding mechanism
Mol.Cell.Biol., 24, 2004
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8EXL
 | | Crystal structure of PI3K-alpha in complex with taselisib | | 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 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXO
 | | Crystal structure of PI3K-alpha in complex with compound 19 | | Descriptor: | 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXU
 | | Crystal structure of PI3K-alpha in complex with compound 30 | | Descriptor: | (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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8EXV
 | | Crystal structure of PI3K-alpha in complex with compound 32 | | Descriptor: | N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Kiefer, J.R, Eigenbrot, C, Staben, S.T, Hanan, E.J, Wallweber, H.J.A, Ultsch, M, Braun, M.G, Friedman, L.S, Purkey, H.E. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Discovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
J.Med.Chem., 65, 2022
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3V04
 | | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | | Descriptor: | 4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide, ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | | Deposit date: | 2011-12-07 | | Release date: | 2012-05-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
J.Med.Chem., 55, 2012
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3V01
 | | Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Heald, R, Jackson, P, Savy, P, Jones, M, Gancia, E, Burton, B, Newman, R, Boggs, J, Chan, E, Chan, J, Choo, E, Merchant, M, Ultsch, M, Wiesmann, C, Belvin, M, Price, S. | | Deposit date: | 2011-12-07 | | Release date: | 2012-05-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.705 Å) | | Cite: | Discovery of Novel Allosteric Mitogen-Activated Protein Kinase Kinase (MEK) 1,2 Inhibitors Possessing Bidentate Ser212 Interactions.
J.Med.Chem., 55, 2012
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6MV8
 | | LDHA structure in complex with inhibitor 14 | | Descriptor: | (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C.E, Ultsch, M, Wei, B. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase
To Be Published
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6N9T
 | | Structure of a peptide-based photo-affinity cross-linker with Herceptin Fc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin G1 FC, ... | | Authors: | Sadowsky, J, Ultsch, M, Vance, N, Wang, W. | | Deposit date: | 2018-12-04 | | Release date: | 2019-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.576 Å) | | Cite: | Development, Optimization, and Structural Characterization of an Efficient Peptide-Based Photoaffinity Cross-Linking Reaction for Generation of Homogeneous Conjugates from Wild-Type Antibodies.
Bioconjug. Chem., 30, 2019
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6MVA
 | | LDHA structure in complex with inhibitor 14 | | Descriptor: | (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C.E, Ultsch, M, Wei, B. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase
To Be Published
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7SJN
 | | HtrA1:Fab15H6.v4 complex | | Descriptor: | Fab15H6.v4 Heavy Chain, Fab15H6.v4 Light Chain, Serine protease HTRA1 | | Authors: | Gerhardy, S, Green, E, Estevez, A, Arthur, C.P, Ultsch, M, Rohou, A, Kirchhofer, D. | | Deposit date: | 2021-10-18 | | Release date: | 2022-09-07 | | Last modified: | 2022-09-21 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Allosteric inhibition of HTRA1 activity by a conformational lock mechanism to treat age-related macular degeneration.
Nat Commun, 13, 2022
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7SJO
 | | HtrA1S328A:Fab15H6.v4 complex | | Descriptor: | Fab15H6.v4 Heavy Chain, Fab15H6.v4 Light Chain, Serine protease HTRA1 | | Authors: | Gerhardy, S, Green, E, Estevez, A, Arthur, C.P, Ultsch, M, Rohou, A, Kirchhofer, D. | | Deposit date: | 2021-10-18 | | Release date: | 2022-09-07 | | Last modified: | 2022-09-21 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Allosteric inhibition of HTRA1 activity by a conformational lock mechanism to treat age-related macular degeneration.
Nat Commun, 13, 2022
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3TJO
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3TJN
 | | HtrA1 catalytic domain, apo form | | Descriptor: | Serine protease HTRA1 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2011-08-24 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural and Functional Analysis of HtrA1 and Its Subdomains.
Structure, 20, 2012
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3TJQ
 | | N-domain of HtrA1 | | Descriptor: | CHLORIDE ION, GLYCEROL, PLATINUM (II) ION, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2011-08-24 | | Release date: | 2012-05-16 | | Last modified: | 2012-06-27 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Structural and Functional Analysis of HtrA1 and Its Subdomains.
Structure, 20, 2012
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4HS6
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4HS8
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4JIA
 | | JAK2 kinase (JH1 domain) in complex with compound 9 | | Descriptor: | 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine, GLYCEROL, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-03-05 | | Release date: | 2013-08-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4JI9
 | | JAK2 kinase (JH1 domain) in complex with TG101209 | | Descriptor: | N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-03-05 | | Release date: | 2013-08-07 | | Last modified: | 2013-08-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4LMQ
 | | Development and Preclinical Characterization of a Humanized Antibody Targeting CXCL12 | | Descriptor: | Stromal cell-derived factor 1, hu30D8 Fab heavy chain, hu30D8 Fab light chain | | Authors: | Zhong, Z, Wang, J, Li, B, Xiang, H, Ultsch, M, Coons, M, Wong, T, Chiang, N.Y, Clark, S, Clark, R, Quintana, L, Gribling, P, Suto, E, Barck, K, Corpuz, R, Yao, J, Takkar, R, Lee, W.P, Damico-Beyer, L.A, Carano, R.D, Adams, C, Kelley, R.F, Wang, W, Ferrara, N. | | Deposit date: | 2013-07-10 | | Release date: | 2013-08-14 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.773 Å) | | Cite: | Development and Preclinical Characterization of a Humanized Antibody Targeting CXCL12.
Clin.Cancer Res., 19, 2013
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4M49
 | | Lactate Dehydrogenase A in complex with a substituted pyrazine inhibitor compound 18 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4-chlorobenzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-08-06 | | Release date: | 2013-09-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | Identification of 2-amino-5-aryl-pyrazines as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 23, 2013
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1BP3
 | | THE XRAY STRUCTURE OF A GROWTH HORMONE-PROLACTIN RECEPTOR COMPLEX | | Descriptor: | PROTEIN (GROWTH HORMONE), PROTEIN (PROLACTIN RECEPTOR), ZINC ION | | Authors: | Somers, W, Ultsch, M, De Vos, A.M, Kossiakoff, A.A. | | Deposit date: | 1998-08-12 | | Release date: | 1998-08-19 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The X-ray structure of a growth hormone-prolactin receptor complex.
Nature, 372, 1994
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4OLI
 | | The pseudokinase/kinase protein from JAK-family member TYK2 | | Descriptor: | 2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Eigenbrot, C, Ultsch, M, Wallweber, H. | | Deposit date: | 2014-01-23 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of the pseudokinase-kinase domains from protein kinase TYK2 reveals a mechanism for Janus kinase (JAK) autoinhibition.
Proc.Natl.Acad.Sci.USA, 111, 2014
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4NQT
 | | anti-parallel Fc-hole(T366S/L368A/Y407V) homodimer | | Descriptor: | Ig gamma-1 chain C region | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-11-25 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Antiparallel Conformation of Knob and Hole Aglycosylated Half-Antibody Homodimers Is Mediated by a CH2-CH3 Hydrophobic Interaction.
J.Mol.Biol., 426, 2014
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4NQU
 | | anti-parallel Fc-knob (T366W) homodimer | | Descriptor: | Ig gamma-1 chain C region, SULFATE ION | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2013-11-25 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Antiparallel Conformation of Knob and Hole Aglycosylated Half-Antibody Homodimers Is Mediated by a CH2-CH3 Hydrophobic Interaction.
J.Mol.Biol., 426, 2014
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