8V9B
| Lipoprotein(a) Kringle IV domain 7 - Lp(a) KIV7 in complex with LY3441732 | 分子名称: | (2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}, Apolipoprotein(a), MAGNESIUM ION, ... | 著者 | Hendle, J, Weichert, K, Sauder, J.M. | 登録日 | 2023-12-07 | 公開日 | 2024-05-08 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | 主引用文献 | Discovery of potent small-molecule inhibitors of lipoprotein(a) formation. Nature, 629, 2024
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4YFP
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6QHC
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6F76
| Antibody derived (Abd-8) small molecule binding to KRAS. | 分子名称: | 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline, GTPase KRas, MAGNESIUM ION, ... | 著者 | Bery, N, Cruz-Migoni, A, Quevedo, C.E, Phillips, S.V.E, Carr, S, Rabbitts, T.H. | 登録日 | 2017-12-07 | 公開日 | 2018-08-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | BRET-based RAS biosensors that show a novel small molecule is an inhibitor of RAS-effector protein-protein interactions. Elife, 7, 2018
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8VF3
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5TF7
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with ATP | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | 著者 | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | 登録日 | 2016-09-24 | 公開日 | 2018-05-09 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.931 Å) | 主引用文献 | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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5TFF
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with UTP | 分子名称: | Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION, URIDINE 5'-TRIPHOSPHATE | 著者 | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | 登録日 | 2016-09-25 | 公開日 | 2018-05-09 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.891 Å) | 主引用文献 | Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain To Be Published
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8VFR
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5TFM
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4N4S
| A Double Mutant Rat Erk2 in Complex With a Pyrazolo[3,4-d]pyrimidine Inhibitor | 分子名称: | 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Mitogen-activated protein kinase 1 | 著者 | Hari, S.B, Maly, D.J, Merritt, E.A. | 登録日 | 2013-10-08 | 公開日 | 2014-04-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Conformation-Selective ATP-Competitive Inhibitors Control Regulatory Interactions and Noncatalytic Functions of Mitogen-Activated Protein Kinases. Chem.Biol., 21, 2014
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8VF0
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5TFU
| Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex | 分子名称: | (4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Hsu, M.H, Johnson, E.F. | 登録日 | 2016-09-26 | 公開日 | 2017-01-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
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5TGK
| Nucleotide-binding domain 1 of the human cystic fibrosis transmembrane conductance regulator (CFTR) with dATP | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | 著者 | Wang, C, Aleksandrov, A.A, Yang, Z, Forouhar, F, Proctor, E, Kota, P, An, J, Kaplan, A, Khazanov, N, Boel, G, Stockwell, B.R, Senderowitz, H, Dokholyan, N.V, Riordan, J.R, Brouillette, C.G, Hunt, J.F. | 登録日 | 2016-09-28 | 公開日 | 2018-05-09 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.912 Å) | 主引用文献 | Ligand binding to a remote site thermodynamically corrects the F508del mutation in the human cystic fibrosis transmembrane conductance regulator. J. Biol. Chem., 2018
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8VXE
| Structure of p38 alpha (Mitogen-activated protein kinase 14) complexed with inhibitor 6 | 分子名称: | (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Mitogen-activated protein kinase 14 | 著者 | Blaesse, M, Steinbacher, S, Shaffer, P.L, Sharma, S, Thompson, A.A. | 登録日 | 2024-02-04 | 公開日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions. Acs Med.Chem.Lett., 15, 2024
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8VKF
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4Y45
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6QEN
| Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC240 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid, Chymotrypsin-like elastase family member 1, ... | 著者 | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | 登録日 | 2019-01-08 | 公開日 | 2020-03-25 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.195 Å) | 主引用文献 | 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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7RCO
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4Y5H
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6QFE
| Crystal Structure of Human Kallikrein 5 in complex with GSK144 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide, ... | 著者 | Thorpe, J.H. | 登録日 | 2019-01-10 | 公開日 | 2019-05-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome. Acta Crystallogr.,Sect.F, 75, 2019
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5SZ9
| Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | 分子名称: | (azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | 著者 | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | 登録日 | 2016-08-12 | 公開日 | 2016-11-02 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors. Bioorg.Med.Chem., 24, 2016
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7R8W
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7R8X
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5SZR
| Protocadherin Gamma B2 extracellular cadherin domains 3-6 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Goodman, K.M, Mannepalli, S, Bahna, F, Rubinstein, R, Honig, B, Shapiro, L. | 登録日 | 2016-08-14 | 公開日 | 2016-10-19 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | gamma-Protocadherin structural diversity and functional implications. Elife, 5, 2016
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8VL0
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