4AJT
 
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3U3E
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4HYH
 | | X-RAY Crystal structure of compound 39 bound to human chk1 kinase domain | | Descriptor: | 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase Chk1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2012-11-13 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4HYI
 | | X-RAY Crystal structure of compound 40 bound to human chk1 kinase domain | | Descriptor: | 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide, GLYCEROL, Serine/threonine-protein kinase Chk1 | | Authors: | Fischmann, T.O. | | Deposit date: | 2012-11-13 | | Release date: | 2013-03-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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6PZ4
 | | co-crystal structure of BACE with inhibitor AM-6494 | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Huang, X. | | Deposit date: | 2019-07-31 | | Release date: | 2019-10-23 | | Last modified: | 2020-03-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of AM-6494: A Potent and Orally Efficacious beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitor with in Vivo Selectivity over BACE2.
J.Med.Chem., 63, 2020
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5WSU
 | | Crystal structure of Myosin VIIa IQ5-SAH in complex with apo-CaM | | Descriptor: | Calmodulin, Unconventional myosin-VIIa | | Authors: | Li, J, Chen, Y, Deng, Y, Lu, Q, Zhang, M. | | Deposit date: | 2016-12-08 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Ca(2+)-Induced Rigidity Change of the Myosin VIIa IQ Motif-Single alpha Helix Lever Arm Extension
Structure, 25, 2017
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5KZI
 | | Crystal structure of human Pim-1 kinase in complex with an imidazopyridazine inhibitor. | | Descriptor: | Serine/threonine-protein kinase pim-1, ~{N}-[4-[(3~{S})-3-azanylpiperidin-1-yl]pyridin-3-yl]-2-[2,6-bis(fluoranyl)phenyl]imidazo[1,5-b]pyridazin-7-amine | | Authors: | Mohr, C. | | Deposit date: | 2016-07-25 | | Release date: | 2016-11-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of imidazopyridazines as potent Pim-1/2 kinase inhibitors.
Bioorg. Med. Chem. Lett., 26, 2016
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5KR0
 | | Protease E35D-APV | | Descriptor: | GLYCEROL, Protease E35D-APV, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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5KQX
 | | Protease E35D-SQV | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease E35D-SQV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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5KR2
 | | Protease PR5-SQV | | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease PR5-SQV | | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | | Deposit date: | 2016-07-06 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution.
J.Biol.Chem., 291, 2016
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6DHC
 | | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | | Descriptor: | (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Mesecar, A.D, Lendy, E.K. | | Deposit date: | 2018-05-19 | | Release date: | 2018-07-25 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Bioorg. Med. Chem. Lett., 28, 2018
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6E6J
 | | BRD2_Bromodomain2 complex with inhibitor 744 | | Descriptor: | 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, Park, C.H, Bigelow, L. | | Deposit date: | 2018-07-25 | | Release date: | 2019-07-31 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Selective inhibition of the BD2 bromodomain of BET proteins in prostate cancer.
Nature, 578, 2020
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1FJ1
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6R8X
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6T7P
 | | human plasmakallikrein protease domain in complex with active site directed inhibitor | | Descriptor: | (2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide, DIMETHYL SULFOXIDE, GLUTATHIONE, ... | | Authors: | Renatus, M. | | Deposit date: | 2019-10-22 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.416 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS5
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS6
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-(2-cyanopropan-2-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS4
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Coagulation factor XI, DIMETHYL SULFOXIDE, ... | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-19 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6TS7
 | | Coagulation factor XI protease domain in complex with active site inhibitor | | Descriptor: | 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid, Coagulation factor XI | | Authors: | Renatus, M, Schiering, N. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-08 | | Last modified: | 2020-08-26 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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8HIF
 | | One asymmetric unit of Singapore grouper iridovirus capsid | | Descriptor: | Major capsid protein, Penton protein (VP14), VP137, ... | | Authors: | Zhao, Z.N, Liu, C.C, Zhu, D.J, Qi, J.X, Zhang, X.Z, Gao, G.F. | | Deposit date: | 2022-11-20 | | Release date: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Near-atomic architecture of Singapore grouper iridovirus and implications for giant virus assembly.
Nat Commun, 14, 2023
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6OVC
 | | hMcl1 inhibitor complex | | Descriptor: | (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Poppe, L. | | Deposit date: | 2019-05-07 | | Release date: | 2019-05-22 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
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7CR5
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1XWN
 | | solution structure of cyclophilin like 1(PPIL1) and insights into its interaction with SKIP | | Descriptor: | Peptidyl-prolyl cis-trans isomerase like 1 | | Authors: | Xu, C, Xu, Y, Tang, Y, Wu, J, Shi, Y, Huang, Q, Zhang, Q. | | Deposit date: | 2004-11-01 | | Release date: | 2005-10-18 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of human peptidyl prolyl isomerase like protein 1 and insights into its interaction with SKIP
J.Biol.Chem., 281, 2006
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8KDM
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8KDR
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