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PDB: 118 results
6BB1
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BU of 6bb1 by Molmil
Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one
Descriptor: (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ...
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB2
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BU of 6bb2 by Molmil
Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one
Descriptor: (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ...
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
4GII
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BU of 4gii by Molmil
Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
Descriptor: 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Ultsch, M.H.
Deposit date:2012-08-08
Release date:2013-05-29
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
6BAG
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BU of 6bag by Molmil
Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one
Descriptor: (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ...
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2017-10-12
Release date:2018-10-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BB0
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BU of 6bb0 by Molmil
Lactate Dehydrogenase in complex with inhibitor (R)-3-((2-chlorophenyl)thio)-6-(3-((4-fluorophenyl)amino)phenyl)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Descriptor: (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ...
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BAZ
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BU of 6baz by Molmil
Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one
Descriptor: (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ...
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BAD
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BU of 6bad by Molmil
Lactate Dehydrogenase in complex with inhibitor (R)-3-((2-chlorophenyl)thio)-6-(3-((4-fluorophenyl)amino)phenyl)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Descriptor: (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ...
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2017-10-12
Release date:2018-10-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
6BAX
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BU of 6bax by Molmil
Lactate Dehydrogenase in complex with inhibitor 6-(3-aminophenyl)-3-((2-chlorophenyl)thio)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Descriptor: (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ...
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2017-10-16
Release date:2018-10-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
5WAL
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BU of 5wal by Molmil
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
Descriptor: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
Authors:Ultsch, M.H, Magnuson, S.
Deposit date:2017-06-26
Release date:2017-09-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Bioorg. Med. Chem. Lett., 27, 2017
5WEV
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BU of 5wev by Molmil
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
Descriptor: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK2
Authors:Ultsch, M.H, Magnuson, S.
Deposit date:2017-07-10
Release date:2017-09-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.854 Å)
Cite:Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Bioorg. Med. Chem. Lett., 27, 2017
1HUW
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BU of 1huw by Molmil
THE CRYSTAL STRUCTURE OF AFFINITY-MATURED HUMAN GROWTH HORMONE AT 2 ANGSTROMS RESOLUTION
Descriptor: HUMAN GROWTH HORMONE
Authors:Ultsch, M.H, Somers, W.S, Kossiakoff, A.A, De Vos, A.M.
Deposit date:1993-09-22
Release date:1994-01-31
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:The crystal structure of affinity-matured human growth hormone at 2 A resolution.
J.Mol.Biol., 236, 1994
5VZX
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BU of 5vzx by Molmil
Crystal structure of crenezumab Fab
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Crenezumab Fab heavy chain, ...
Authors:Ultsch, M, Wang, W.
Deposit date:2017-05-29
Release date:2017-08-09
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Structure of Crenezumab Complex with Abeta Shows Loss of beta-Hairpin.
Sci Rep, 6, 2016
5U4Y
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BU of 5u4y by Molmil
IgG Fc bound to 3 helix of the B-domain from Protein A
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-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, IgG1 fc, Immunoglobulin G-binding protein A, ...
Authors:Ultsch, M.H, Eigenbrot, C.
Deposit date:2016-12-06
Release date:2017-05-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.4994 Å)
Cite:3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix.
Protein Eng. Des. Sel., 30, 2017
5VZY
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BU of 5vzy by Molmil
Crystal structure of crenezumab Fab in complex with Abeta
Descriptor: Amyloid beta A4 protein, Crenezumab Fab heavy chain,Immunoglobulin gamma-1 heavy chain, Crenezumab Fab light chain,Immunoblobulin light chain
Authors:Ultsch, M, Wang, W.
Deposit date:2017-05-29
Release date:2017-08-09
Last modified:2017-09-13
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structure of Crenezumab Complex with Abeta Shows Loss of beta-Hairpin.
Sci Rep, 6, 2016
5U66
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BU of 5u66 by Molmil
Modified single helix from the B-domain of protein A bound to IgG1 Fc
Descriptor: IgG1 fc derived from CD4-fc fusion, STAPLED PEPTIDE FROM DOMAIN B OF PROTEIN A, beta-D-galactopyranose-(1-4)-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)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Ultsch, M.H, Eigenbrot, C.
Deposit date:2016-12-07
Release date:2017-05-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix.
Protein Eng. Des. Sel., 30, 2017
6O1F
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BU of 6o1f by Molmil
Complex between soybean trypsin inhibitor beta1-tryptase and a humanized fab
Descriptor: 1,2-ETHANEDIOL, Heavy Chain hu31A.v11, Light Chain hu31A.v11, ...
Authors:Ultsch, M.H, Yi, T.
Deposit date:2019-02-19
Release date:2019-10-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:An Allosteric Anti-tryptase Antibody for the Treatment of Mast Cell-Mediated Severe Asthma.
Cell, 179, 2019
8UN3
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BU of 8un3 by Molmil
KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one)
Descriptor: 1,2-ETHANEDIOL, 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one, CHLORIDE ION, ...
Authors:Ultsch, M.H.
Deposit date:2023-10-18
Release date:2023-12-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
8UN5
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BU of 8un5 by Molmil
KRAS-G13D-GDP in complex with Cpd38 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one)
Descriptor: (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one, GLYCEROL, GTPase KRas, ...
Authors:Ultsch, M.H.
Deposit date:2023-10-18
Release date:2023-12-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
8UN4
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BU of 8un4 by Molmil
KRAS-G13D-GDP in complex with Cpd36 ((E)-1-((3S)-4-(7-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-6-chloro-8-fluoro-2-(((S)-2-methylenetetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-4-yl)-3-methylpiperazin-1-yl)-3-(4-((dimethylamino)methyl)-5-methylpyridin-2-yl)prop-2-en-1-one)
Descriptor: (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Ultsch, M.H.
Deposit date:2023-10-18
Release date:2023-12-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Structure-Based Design and Evaluation of Reversible KRAS G13D Inhibitors.
Acs Med.Chem.Lett., 15, 2024
4PRJ
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BU of 4prj by Molmil
Aurora A kinase domain with compound 2 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide)
Descriptor: Aurora kinase A, N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Authors:Ultsch, M, Eigenbrot, C.
Deposit date:2014-03-05
Release date:2014-07-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Property- and structure-guided discovery of a tetrahydroindazole series of interleukin-2 inducible T-cell kinase inhibitors.
J.Med.Chem., 57, 2014
1WWB
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BU of 1wwb by Molmil
LIGAND BINDING DOMAIN OF HUMAN TRKB RECEPTOR
Descriptor: PROTEIN (Brain Derived Neurotrophic Factor Receptor TrkB)
Authors:Wiesmann, C, Ultsch, M.H, Bass, S.H, De Vos, A.M.
Deposit date:1999-05-03
Release date:1999-07-07
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of the neurotrophin-binding domain of TrkA, TrkB and TrkC.
J.Mol.Biol., 290, 1999
1WWW
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BU of 1www by Molmil
NGF IN COMPLEX WITH DOMAIN 5 OF THE TRKA RECEPTOR
Descriptor: PROTEIN (NERVE GROWTH FACTOR), PROTEIN (TRKA RECEPTOR)
Authors:Wiesmann, C, Ultsch, M.H, De Vos, A.M.
Deposit date:1999-03-12
Release date:1999-09-15
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of nerve growth factor in complex with the ligand-binding domain of the TrkA receptor.
Nature, 401, 1999
4RLS
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BU of 4rls by Molmil
Lactate Dehydrogenase in complex with inhibitor compound 47
Descriptor: (1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one, (2S)-2-HYDROXYPROPANOIC ACID, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ...
Authors:Eigenbrot, C, Ultsch, M.H.
Deposit date:2014-10-17
Release date:2014-11-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Identification of 3,6-disubstituted dihydropyrones as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
4U81
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BU of 4u81 by Molmil
MEK1 Kinase bound to small molecule inhibitor G659
Descriptor: 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Robarge, K.D, Ultsch, M.H, Weismann, C.
Deposit date:2014-07-31
Release date:2014-09-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
4U7Z
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BU of 4u7z by Molmil
Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805
Descriptor: 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ...
Authors:Robarge, K.D, Ultsch, M.H, Wiesmann, C.
Deposit date:2014-07-31
Release date:2014-09-24
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.805 Å)
Cite:Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014

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