7AMC
 
 | | SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, GLYCEROL, ... | | 著者 | Schiedel, M, McDonough, M.A, Conway, S.J. | | 登録日 | 2020-10-08 | | 公開日 | 2021-10-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | SBM3, Bromodomain 3 from Schistosoma mansoni in complex with iBET726
To Be Published
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6FFF
 | | Human BRD2 C-terminal bromodomain with (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide | | 分子名称: | (S)-5-(1-acetyl-2-cyclopropyl-4-(2-(hydroxymethyl)benzyl)-1,2,3,4-tetrahydroquinoxalin-6-yl)pyrimidine-2-carboxamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Chung, C. | | 登録日 | 2018-01-07 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Discovery of Tetrahydroquinoxalines as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the Second Bromodomain.
J.Med.Chem., 61, 2018
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6ITV
 | | Crystal structure of activated c-KIT in complex with compound | | 分子名称: | Mast/stem cell growth factor receptor Kit, N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea | | 著者 | Wu, T.S, Wu, S.Y. | | 登録日 | 2018-11-26 | | 公開日 | 2019-11-27 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.881 Å) | | 主引用文献 | Crystal structure of activated c-KIT in complex with compound
To Be Published
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6I3Q
 | | The structure of thiocyanate dehydrogenase from Thioalkalivibrio paradoxus complex with acetate ions. | | 分子名称: | ACETATE ION, COPPER (II) ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Polyakov, K.M, Popov, A.N, Tikhkonova, T.V, Popov, V.O, Trofimov, A.A. | | 登録日 | 2018-11-07 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Trinuclear copper biocatalytic center forms an active site of thiocyanate dehydrogenase.
Proc.Natl.Acad.Sci.USA, 117, 2020
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3NXB
 | | Crystal Structure of the Bromodomain of human CECR2 | | 分子名称: | 1,2-ETHANEDIOL, Cat eye syndrome critical region protein 2 | | 著者 | Filippakopoulos, P, Picaud, S, Keates, T, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2010-07-13 | | 公開日 | 2010-08-18 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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6IWI
 | | Crystal structure of PDE5A in complex with a novel inhibitor | | 分子名称: | MAGNESIUM ION, N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide, ZINC ION, ... | | 著者 | Zhang, X.L, Xu, Y.C. | | 登録日 | 2018-12-05 | | 公開日 | 2019-12-11 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.155 Å) | | 主引用文献 | Pharmacokinetics-Driven Optimization of 4(3 H)-Pyrimidinones as Phosphodiesterase Type 5 Inhibitors Leading to TPN171, a Clinical Candidate for the Treatment of Pulmonary Arterial Hypertension.
J.Med.Chem., 62, 2019
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3NQG
 | | Crystal structure of the mutant V155D of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with inhibitor BMP | | 分子名称: | 6-HYDROXYURIDINE-5'-PHOSPHATE, GLYCEROL, Orotidine 5'-phosphate decarboxylase | | 著者 | Fedorov, A.A, Fedorov, E.V, Wood, B.M, Gerlt, J.A, Almo, S.C. | | 登録日 | 2010-06-29 | | 公開日 | 2011-05-11 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.421 Å) | | 主引用文献 | Mechanism of the orotidine 5'-monophosphate decarboxylase-catalyzed reaction: importance of residues in the orotate binding site.
Biochemistry, 50, 2011
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8SVM
 | | Plasmodium falciparum M17 aminopeptidase bound to MMV1557817 | | 分子名称: | CARBONATE ION, Leucine aminopeptidase, N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide, ... | | 著者 | McGowan, S, Drinkwater, N. | | 登録日 | 2023-05-17 | | 公開日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Characterisation of a novel antimalarial agent targeting haemaglobin digestion that shows cross-species reactivity and excellent in vivo properties.
Mbio, 2024
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8EHB
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8TAB
 | | RTA-PD00589 | | 分子名称: | 1,2-ETHANEDIOL, 4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid, CHLORIDE ION, ... | | 著者 | Rudolph, M.J, Tumer, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-05-01 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Structure-based design and optimization of a new class of small molecule inhibitors targeting the P-stalk binding pocket of ricin.
Bioorg.Med.Chem., 100, 2024
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6C65
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7AP5
 | | Crystal structure of phycoerythrin from cyanobacterium Nostoc sp. WR13 contains multiple stacks of hexameric assemblies which resemble the rods of phycobilisome. | | 分子名称: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ... | | 著者 | Patel, H.M, Roszak, A.W, Cogdell, R.J, Madamwar, D, Liu, H, Gross, M.L, Blankenship, R.E. | | 登録日 | 2020-10-15 | | 公開日 | 2021-11-17 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.131 Å) | | 主引用文献 | The crystal stacks of hexameric assemblies of phycoerythrin from cyanobacterium Nostoc sp. WR13 resemble rods of phycobilisome
To Be Published
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6I5L
 | | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (derivative of compound 12h) | | 分子名称: | 3-(3-cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-11-13 | | 公開日 | 2019-01-09 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway.
Angew. Chem. Int. Ed. Engl., 58, 2019
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1BB0
 | | THROMBIN INHIBITORS WITH RIGID TRIPEPTIDYL ALDEHYDES | | 分子名称: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide, HIRUGEN, SODIUM ION, ... | | 著者 | Krishnan, R, Zhang, E, Hakansson, K, Arni, R.K, Tulinsky, A, Lim-Wilby, M.S.L, Levy, O.E, Semple, J.E, Brunck, T.K. | | 登録日 | 1998-04-28 | | 公開日 | 1999-04-27 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Highly selective mechanism-based thrombin inhibitors: structures of thrombin and trypsin inhibited with rigid peptidyl aldehydes.
Biochemistry, 37, 1998
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6FDW
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-356 | | 分子名称: | (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, GLYCEROL, GUANIDINE, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2017-12-27 | | 公開日 | 2019-04-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | TbrPDEB1 structure with inhibitor NPD-356
To be published
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8J0U
 | | Crystal structure of horse spleen L-ferritin A115T mutant at -180deg Celsius. | | 分子名称: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | 著者 | Maity, B, Tian, J, Abe, S, Ueno, T. | | 登録日 | 2023-04-12 | | 公開日 | 2023-05-03 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Atomic-Level Insights into a Unique Semi-Clathrate Hydrate Formed in a Confined Environment of Porous Protein Crystal.
Cryst.Growth Des., 23, 2023
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7VT6
 | | Crystal structure of CBM deleted MtGlu5 in complex with BGC. | | 分子名称: | Endoglucanase H, GLYCEROL, TRYPTOPHAN, ... | | 著者 | Ye, T.J, Ko, P.T, Huang, K.F, Wu, S.H. | | 登録日 | 2021-10-28 | | 公開日 | 2022-09-07 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Synergic action of an inserted carbohydrate-binding module in a glycoside hydrolase family 5 endoglucanase.
Acta Crystallogr D Struct Biol, 78, 2022
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6RFZ
 | | Photorhabdus laumondii lectin PLL2 in complex with D-glucose | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, SODIUM ION, ... | | 著者 | Houser, J, Fujdiarova, E, Wimmerova, M. | | 登録日 | 2019-04-16 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system.
Febs J., 288, 2021
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6RG1
 | | Photorhabdus laumondii lectin PLL2 in complex with L-rhamnose | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, SODIUM ION, ... | | 著者 | Houser, J, Fujdiarova, E, Wimmerova, M. | | 登録日 | 2019-04-16 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Heptabladed beta-propeller lectins PLL2 and PHL from Photorhabdus spp. recognize O-methylated sugars and influence the host immune system.
Febs J., 288, 2021
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6RG7
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an inhibitor | | 分子名称: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol, CITRIC ACID, NAD kinase 1 | | 著者 | Gelin, M, Labesse, G. | | 登録日 | 2019-04-16 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | From Substrate to Fragments to Inhibitor ActiveIn VivoagainstStaphylococcus aureus.
Acs Infect Dis., 6, 2020
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4ZGA
 | | Structural basis for inhibition of human autotaxin by four novel compounds | | 分子名称: | (11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | | 登録日 | 2015-04-22 | | 公開日 | 2015-10-14 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
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1B2K
 | | Structural effects of monovalent anions on polymorphic lysozyme crystals | | 分子名称: | IODIDE ION, PROTEIN (LYSOZYME) | | 著者 | Vaney, M.C, Broutin, I, Ries-Kautt, M, Ducruix, A. | | 登録日 | 1998-11-26 | | 公開日 | 1998-12-02 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural effects of monovalent anions on polymorphic lysozyme crystals.
Acta Crystallogr.,Sect.D, 57, 2001
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5ZG2
 | | Crystal structure of the GluA2o LBD in complex with ZK200775 and Compound-2 | | 分子名称: | 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide, ACETATE ION, GLYCEROL, ... | | 著者 | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | 登録日 | 2018-03-07 | | 公開日 | 2019-01-16 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window.
Neuropsychopharmacology, 44, 2019
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4NGO
 | | Previously de-ionized HEW lysozyme batch crystallized in 1.0 M CoCl2 | | 分子名称: | CHLORIDE ION, COBALT (II) ION, Lysozyme C | | 著者 | Benas, P, Legrand, L, Ries-Kautt, M. | | 登録日 | 2013-11-02 | | 公開日 | 2014-05-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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7ATU
 | | The LIMK1 Kinase Domain Bound To LIJTF500025 | | 分子名称: | (S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide, LIM domain kinase 1 | | 著者 | Mathea, S, Chatterjee, D, Preuss, F, Yamamoto, S, Tawada, M, Nomura, I, Takagi, T, Ahmed, M, Little, W, Mueller-Knapp, S, Knapp, S. | | 登録日 | 2020-10-30 | | 公開日 | 2020-12-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | The LIMK1 Kinase Domain Bound To LIJTF500025
To Be Published
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