1BPT
| CREVICE-FORMING MUTANTS OF BPTI: CRYSTAL STRUCTURES OF F22A, Y23A, N43G, AND F45A | Descriptor: | BOVINE PANCREATIC TRYPSIN INHIBITOR, PHOSPHATE ION | Authors: | Housset, D, Wlodawer, A, Tao, F, Fuchs, J, Woodward, C. | Deposit date: | 1991-12-11 | Release date: | 1993-01-15 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crevice-forming mutants in the rigid core of bovine pancreatic trypsin inhibitor: crystal structures of F22A, Y23A, N43G, and F45A. Protein Sci., 2, 1993
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4HAQ
| Crystal Structure of a GH7 family cellobiohydrolase from Limnoria quadripunctata in complex with cellobiose and cellotriose | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GH7 family protein, ... | Authors: | Martin, R.N.A, McGeehan, J.E, Streeter, S.D, Cragg, S.M, Guille, M.J, Schnorr, K.M, Kern, M, Bruce, N.C, McQueen-Mason, S.J. | Deposit date: | 2012-09-27 | Release date: | 2013-06-12 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural characterization of a unique marine animal family 7 cellobiohydrolase suggests a mechanism of cellulase salt tolerance Proc.Natl.Acad.Sci.USA, 110, 2013
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7R9P
| Crystal structure of HPK1 in complex with compound 14 | Descriptor: | 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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7R9N
| Crystal structure of HPK1 in complex with GNE1858 | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | Authors: | Wu, P, Lehoux, I, Wang, W. | Deposit date: | 2021-06-29 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1). Acs Med.Chem.Lett., 13, 2022
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6ONY
| BRD2_Bromodomain1 complex with inhibitor 744 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | Authors: | Longenecker, K.L, Bigelow, L. | Deposit date: | 2019-04-22 | Release date: | 2020-01-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer. Nature, 578, 2020
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7UZN
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 2-{(3M)-3-(1,4-DIMETHYL-1H-1,2,3-TRIAZOL-5-YL)-8-FLUORO-5-[(S)-(OXAN-4-YL)(PHENYL)METHYL]-5H-PYRIDO[3,2-b]INDOL-7-YL}PROPAN-2-OL, TRIPLY DEUTERATED ON THE 4-METHYL GROUP | Descriptor: | 1,2-ETHANEDIOL, 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-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: | 2022-05-09 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.685 Å) | Cite: | Development of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties. Acs Med.Chem.Lett., 13, 2022
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6QBU
| Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC188 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Chymotrypsin-like elastase family member 1, PHOSPHATE ION, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2018-12-21 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
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8QQ4
| LTA4 hydrolase in complex with compound 6(R) | Descriptor: | (2R)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2023-10-03 | Release date: | 2023-12-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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8QPN
| LTA4 hydrolase in complex with compound 6(S) | Descriptor: | (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2023-10-02 | Release date: | 2023-12-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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8QOW
| LTA4 hydrolase in complex with compound 2(S) | Descriptor: | (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | Authors: | Srinivas, H. | Deposit date: | 2023-09-29 | Release date: | 2023-12-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase. J.Med.Chem., 66, 2023
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2GJL
| Crystal Structure of 2-nitropropane dioxygenase | Descriptor: | FLAVIN MONONUCLEOTIDE, hypothetical protein PA1024 | Authors: | Suh, S.W. | Deposit date: | 2006-03-31 | Release date: | 2006-05-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of 2-Nitropropane Dioxygenase Complexed with FMN and Substrate: identification of the catalytic base J.Biol.Chem., 281, 2006
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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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3CI7
| Crystal structure of a simplified BPTI containing 20 alanines | Descriptor: | SULFATE ION, bovine pancreatic trypsin inhibitor | Authors: | Islam, M.M, Sohya, S, Noguchi, K, Yohda, M, Kuroda, Y. | Deposit date: | 2008-03-11 | Release date: | 2008-10-21 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structure of an extensively simplified variant of bovine pancreatic trypsin inhibitor in which over one-third of the residues are alanines Proc.Natl.Acad.Sci.Usa, 105, 2008
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2KAI
| REFINED 2.5 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF THE COMPLEX FORMED BY PORCINE KALLIKREIN A AND THE BOVINE PANCREATIC TRYPSIN INHIBITOR. CRYSTALLIZATION, PATTERSON SEARCH, STRUCTURE DETERMINATION, REFINEMENT, STRUCTURE AND COMPARISON WITH ITS COMPONENTS AND WITH THE BOVINE TRYPSIN-PANCREATIC TRYPSIN INHIBITOR COMPLEX | Descriptor: | BOVINE PANCREATIC TRYPSIN INHIBITOR, KALLIKREIN A | Authors: | Bode, W, Chen, Z. | Deposit date: | 1984-05-21 | Release date: | 1984-07-19 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Refined 2.5 A X-ray crystal structure of the complex formed by porcine kallikrein A and the bovine pancreatic trypsin inhibitor. Crystallization, Patterson search, structure determination, refinement, structure and comparison with its components and with the bovine trypsin-pancreatic trypsin inhibitor complex J.Mol.Biol., 164, 1983
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4GB9
| Potent and Highly Selective Benzimidazole Inhibitors of PI3K-delta | Descriptor: | 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M. | Deposit date: | 2012-07-26 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.438 Å) | Cite: | Potent and highly selective benzimidazole inhibitors of PI3-kinase delta. J.Med.Chem., 55, 2012
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7PCE
| BurG (apo): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Ketol-acid reductoisomerase, PHOSPHATE ION | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
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7PCN
| BurG (holo) in complex with gonyenediol (14), trigonic acid (6) and DMS: Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | (2R)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid, (METHYLSULFANYL)METHANE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
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7PCM
| BurG (holo) in complex with (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate (13): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Ketol-acid reductoisomerase, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
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7PCI
| BurG (holo) in complex with hydroxypyruvate-enol (8): Biosynthesis of cyclopropanol rings in bacterial toxins | Descriptor: | (Z)-2,3-bis(oxidanyl)prop-2-enoic acid, IMIDAZOLE, Ketol-acid reductoisomerase, ... | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | Deposit date: | 2021-08-03 | Release date: | 2022-08-10 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead. Nat.Chem., 14, 2022
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7MWV
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6Y2G
| Crystal structure (orthorhombic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | Descriptor: | 3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Zhang, L, Lin, D, Sun, X, Hilgenfeld, R. | Deposit date: | 2020-02-15 | Release date: | 2020-03-04 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
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3NV7
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8FEM
| Panicum vigratum Dihydroflavonol 4-reductase complexed with NADP | Descriptor: | Dihydroflavonol 4-Reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Lewis, J.A, Kang, C. | Deposit date: | 2022-12-06 | Release date: | 2023-09-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural Similarities and Overlapping Activities among Dihydroflavonol 4-Reductase, Flavanone 4-Reductase, and Anthocyanidin Reductase Offer Metabolic Flexibility in the Flavonoid Pathway. Int J Mol Sci, 24, 2023
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6ODL
| Crystal structure of GluN2A agonist binding domain with 4-butyl-(S)-CCG-IV | Descriptor: | (1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid, Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, ... | Authors: | Mou, T.C, Clausen, R.P, Sprang, S.R, Hansen, K.B. | Deposit date: | 2019-03-26 | Release date: | 2020-04-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Stereoselective synthesis of novel 2'-(S)-CCG-IV analogues as potent NMDA receptor agonists. Eur.J.Med.Chem., 212, 2021
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