5IXS
 
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one | | Descriptor: | (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2016-03-23 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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5I2E
 | | Human Histidine Triad Nucleotide Binding Protein 1 (Hint1) with Bound Sulfamate Inhibitor 3a:3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine | | Descriptor: | 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine, GLYCEROL, Histidine triad nucleotide-binding protein 1 | | Authors: | Strom, A.M, Finzel, B.C, Wagner, C.R. | | Deposit date: | 2016-02-08 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1.
Acs Med.Chem.Lett., 7, 2016
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5I2F
 | | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) with bound sulfamide inhibitor Bio-AMS | | Descriptor: | 1,2-ETHANEDIOL, 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Histidine triad nucleotide-binding protein 1 | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2016-02-08 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1.
Acs Med.Chem.Lett., 7, 2016
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5K4J
 | | Crystal Structure of CDK2 in complex with compound 22 | | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Cyclin-dependent kinase 2 | | Authors: | Yin, J, Wang, W. | | Deposit date: | 2016-05-20 | | Release date: | 2016-07-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development.
J.Med.Chem., 59, 2016
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5K4I
 | | Crystal Structure of ERK2 in complex with compound 22 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | | Authors: | Yin, J, Wang, W. | | Deposit date: | 2016-05-20 | | Release date: | 2016-07-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development.
J.Med.Chem., 59, 2016
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3COH
 | | Crystal structure of Aurora-A in complex with a pentacyclic inhibitor | | Descriptor: | 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one, Serine/threonine-protein kinase 6 | | Authors: | Wiesmann, C, Raswson, T.E, Cochran, A.G. | | Deposit date: | 2008-03-28 | | Release date: | 2009-02-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A pentacyclic aurora kinase inhibitor (AKI-001) with high in vivo potency and oral bioavailability.
J.Med.Chem., 51, 2008
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6RNW
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6RNV
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7SJY
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8SMU
 | | Integral fusion of the HtaA CR2 domain from Corynebacterium diphtheriae within EGFP | | Descriptor: | CHLORIDE ION, GLYCEROL, HtaACR2 integral fusion within enhanced green fluorescent protein, ... | | Authors: | Mahoney, B.J, Cascio, D, Clubb, R.T. | | Deposit date: | 2023-04-26 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Development and atomic structure of a new fluorescence-based sensor to probe heme transfer in bacterial pathogens.
J.Inorg.Biochem., 249, 2023
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4QO8
 | | Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | | Descriptor: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-06-19 | | Release date: | 2014-07-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
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4QO7
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4R68
 | | Lactate Dehydrogenase in complex with inhibitor compound 31 | | Descriptor: | (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-08-22 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.112 Å) | | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
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4R69
 | | Lactate Dehydrogenase in complex with inhibitor compound 13 | | Descriptor: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-08-22 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
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4RLS
 | | 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
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5M3Y
 | | Crystal structure of human glycosylated angiotensinogen | | Descriptor: | Angiotensinogen, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Yan, Y, Read, R.J. | | Deposit date: | 2016-10-17 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for the specificity of renin-mediated angiotensinogen cleavage.
J. Biol. Chem., 294, 2019
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5M3X
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5MLG
 | | Crystal structure of rat prorenin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | Authors: | Yan, Y, Read, R. | | Deposit date: | 2016-12-06 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of rat prorenin
To Be Published
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5MKT
 | | Crystal structure of mouse prorenin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin-1 | | Authors: | Yan, Y, Read, R. | | Deposit date: | 2016-12-05 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of mouse prorenin
To Be Published
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8OVY
 | | Structure of analogue of superfolded GFP | | Descriptor: | Green fluorescent protein | | Authors: | Dunkelmann, D, Fiedler, M, Bellini, D, Alvira, C.P, Chin, J.W. | | Deposit date: | 2023-04-26 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.537 Å) | | Cite: | Adding alpha , alpha-disubstituted and beta-linked monomers to the genetic code of an organism.
Nature, 625, 2024
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5WA9
 | | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Ala phosphoramidate substrate complex | | Descriptor: | CHLORIDE ION, Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2017-06-26 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
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5WA8
 | | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Ala phosphoramidate substrate complex | | Descriptor: | CHLORIDE ION, Histidine triad nucleotide-binding protein 1, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid | | Authors: | Maize, K.M, Finzel, B.C. | | Deposit date: | 2017-06-26 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A Crystal Structure Based Guide to the Design of Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) Activated ProTides.
Mol. Pharm., 14, 2017
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4HGE
 | | JAK2 kinase (JH1 domain) in complex with compound 8 | | Descriptor: | N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-24 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors.
J.Med.Chem., 55, 2012
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4X30
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6B42
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