5S9R
 
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | | Descriptor: | 1,2-ETHANEDIOL, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol, Bromodomain-containing protein 4, ... | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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5S9P
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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5S9O
 | | CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide, Bromodomain-containing protein 2 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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5S9Q
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide, Bromodomain-containing protein 4 | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-29 | | Last modified: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery and Preclinical Pharmacology of an Oral Bromodomain and Extra-Terminal (BET) Inhibitor Using Scaffold-Hopping and Structure-Guided Drug Design.
J.Med.Chem., 64, 2021
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2H5E
 | | Crystal structure of E.coli polypeptide release factor RF3 | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Peptide chain release factor RF-3 | | Authors: | Song, H.W, Zhou, Z.H. | | Deposit date: | 2006-05-26 | | Release date: | 2007-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | RF3 induces ribosomal conformational changes responsible for dissociation of class I release factors
Cell(Cambridge,Mass.), 129, 2007
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7CI3
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8DY5
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8DY0
 | | Crystal Structure of spFv GLK1 HL | | Descriptor: | spFv GLK1 HL | | Authors: | Luo, J, Boucher, L.E. | | Deposit date: | 2022-08-03 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | "Stapling" scFv for multispecific biotherapeutics of superior properties.
Mabs, 15, 2023
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8DY1
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8DY4
 | | Crystal Structure of spFv CAT2200 HL | | Descriptor: | spFv CAT2200 HL | | Authors: | Luo, J, Boucher, L.E. | | Deposit date: | 2022-08-03 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | "Stapling" scFv for multispecific biotherapeutics of superior properties.
Mabs, 15, 2023
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8DY2
 | | Crystal Structure of spFv GLK1 | | Descriptor: | SULFATE ION, spFv GLK1 LH | | Authors: | Luo, J, Boucher, L.E. | | Deposit date: | 2022-08-03 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | "Stapling" scFv for multispecific biotherapeutics of superior properties.
Mabs, 15, 2023
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8DY3
 | | Crystal Structure of spFv GLK2 HL | | Descriptor: | SULFATE ION, spFv GLK2 HL | | Authors: | Luo, J, Boucher, L.E. | | Deposit date: | 2022-08-03 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.509 Å) | | Cite: | "Stapling" scFv for multispecific biotherapeutics of superior properties.
Mabs, 15, 2023
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1H4N
 | | H94N CARBONIC ANHYDRASE II COMPLEXED WITH TRIS | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CARBONIC ANHYDRASE II, ZINC ION | | Authors: | Lesburg, C.A, Christianson, D.W. | | Deposit date: | 1997-05-29 | | Release date: | 1997-09-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Histidine --> carboxamide ligand substitutions in the zinc binding site of carbonic anhydrase II alter metal coordination geometry but retain catalytic activity.
Biochemistry, 36, 1997
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1H9N
 | | H119N CARBONIC ANHYDRASE II | | Descriptor: | CARBONIC ANHYDRASE II, ZINC ION | | Authors: | Lesburg, C.A, Christianson, D.W. | | Deposit date: | 1997-05-29 | | Release date: | 1997-09-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Histidine --> carboxamide ligand substitutions in the zinc binding site of carbonic anhydrase II alter metal coordination geometry but retain catalytic activity.
Biochemistry, 36, 1997
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1H9Q
 | | H119Q CARBONIC ANHYDRASE II | | Descriptor: | CARBONIC ANHYDRASE II, ZINC ION | | Authors: | Lesburg, C.A, Christianson, D.W. | | Deposit date: | 1997-05-29 | | Release date: | 1997-09-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Histidine --> carboxamide ligand substitutions in the zinc binding site of carbonic anhydrase II alter metal coordination geometry but retain catalytic activity.
Biochemistry, 36, 1997
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5QTW
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTY
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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3S41
 | | Glucokinase in complex with activator and glucose | | Descriptor: | Glucokinase, N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide, SODIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2011-05-18 | | Release date: | 2011-09-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Designing glucokinase activators with reduced hypoglycemia risk: discovery of N,N-dimethyl-5-(2-methyl-6-((5-methylpyrazin-2-yl)-carbamoyl)benzofuran-4-yloxy)pyrimidine-2-carboxamide as a clinical candidate for the treatment of type 2 diabetes mellitus
MEDCHEMCOMM, 2, 2011
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7C7P
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, CHLORIDE ION | | Authors: | Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Yang, S.Y, Lei, J. | | Deposit date: | 2020-05-26 | | Release date: | 2020-07-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
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7COM
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121) | | Descriptor: | 3C-like proteinase, boceprevir (bound form) | | Authors: | Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Liu, J.M, Zhou, Y.L, Chen, P, Yang, S.Y, Lei, J. | | Deposit date: | 2020-08-04 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
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6NZH
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6NZF
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6NZE
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