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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4ZVV
| Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140 | Descriptor: | (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Li, Y, Chen, Z, Eigenbrot, C. | Deposit date: | 2015-05-18 | Release date: | 2016-05-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition. Nat.Chem.Biol., 12, 2016
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7SJY
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4X30
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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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5IXY
| Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | Descriptor: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Chen, Z, Eigenbrot, C. | Deposit date: | 2016-03-23 | Release date: | 2016-09-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 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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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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6RNW
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6RNV
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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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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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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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3BT1
| Structure of urokinase receptor, urokinase and vitronectin complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Urokinase plasminogen activator surface receptor, Urokinase-type plasminogen activator, ... | Authors: | Huang, M. | Deposit date: | 2007-12-27 | Release date: | 2008-03-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal structures of two human vitronectin, urokinase and urokinase receptor complexes Nat.Struct.Mol.Biol., 15, 2008
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3BT2
| Structure of urokinase receptor, urokinase and vitronectin complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Urokinase plasminogen activator surface receptor, ... | Authors: | Huang, M. | Deposit date: | 2007-12-27 | Release date: | 2008-03-25 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structures of two human vitronectin, urokinase and urokinase receptor complexes Nat.Struct.Mol.Biol., 15, 2008
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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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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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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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6B42
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6BAX
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6BB3
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6BB1
| 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
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6BB2
| 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
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