6TF0
 
 | | Crystal structure of the ADP-binding domain of the NAD+ riboswitch with Nicotinamide adenine dinucleotide, reduced (NADH) | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Chains: A, MAGNESIUM ION, ... | | 著者 | Huang, L, Lilley, D.M.J. | | 登録日 | 2019-11-12 | | 公開日 | 2020-09-23 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch.
Rna, 26, 2020
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8JBY
 | | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-2 | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | | 著者 | Orita, T, Furuzono, T, Doi, S, Adachi, T. | | 登録日 | 2023-05-10 | | 公開日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques.
Biochemistry, 62, 2023
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7TH6
 | | Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B21 | | 分子名称: | 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | 著者 | Rangwala, A.M, Thakur, M.K, Seeliger, M.A, Peterson, A.A, Liu, D.R. | | 登録日 | 2022-01-10 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (0.97 Å) | | 主引用文献 | Discovery and molecular basis of subtype-selective cyclophilin inhibitors.
Nat.Chem.Biol., 18, 2022
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6GB0
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6TG0
 | | Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a | | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ... | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2019-11-14 | | 公開日 | 2020-09-30 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
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5EFD
 | | Crystal structure of a surface pocket creating mutant (W6A) of an alkali thermostable GH10 xylanase from Bacillus sp. NG-27 | | 分子名称: | 1,2-ETHANEDIOL, Beta-xylanase, CHLORIDE ION, ... | | 著者 | Mahanta, P, Bhardwaj, A, Reddy, V.S, Ramakumar, S. | | 登録日 | 2015-10-23 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.674 Å) | | 主引用文献 | Small Glycols Discover Cryptic Pockets on Proteins for Fragment-Based Approaches.
J.Chem.Inf.Model., 2021
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5B21
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9HC2
 | | Crystal structure of Lysozyme in complex with Gentisic Acid | | 分子名称: | 1,2-ETHANEDIOL, 2,5-dihydroxybenzoic acid, Lysozyme C | | 著者 | Ifeagwu, M.C, Flood, R.J, Mockler, N.M, Crowley, P.B. | | 登録日 | 2024-11-08 | | 公開日 | 2024-12-18 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Crystal structure of Lysozyme in complex with Gentisic Acid
To Be Published
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6FPY
 | | Inter-alpha-inhibitor heavy chain 1, wild type | | 分子名称: | GLYCEROL, Inter-alpha-trypsin inhibitor heavy chain H1, MAGNESIUM ION | | 著者 | Briggs, D.C, Day, A.J. | | 登録日 | 2018-02-12 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.339 Å) | | 主引用文献 | Inter-alpha-inhibitor heavy chain-1 has an integrin-like 3D structure mediating immune regulatory activities and matrix stabilization during ovulation
J.Biol.Chem., 2020
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6C1K
 | | HypoPP mutant with ligand1 | | 分子名称: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, GUANIDINE, Ion transport protein, ... | | 著者 | Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. | | 登録日 | 2018-01-04 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
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7T1I
 | | Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU385597 | | 分子名称: | (8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Gihaz, S, Ben Mamoun, C. | | 登録日 | 2021-12-02 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | High-resolution crystal structure and chemical screening reveal pantothenate kinase as a new target for antifungal development.
Structure, 30, 2022
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1UU2
 | | Histidinol-phosphate aminotransferase (HisC) from Thermotoga maritima (apo-form) | | 分子名称: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, HISTIDINOL-PHOSPHATE AMINOTRANSFERASE | | 著者 | Vega, M.C, Fernandez, F.J, Lehmann, F, Wilmanns, M. | | 登録日 | 2003-12-13 | | 公開日 | 2004-03-18 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structural Studies of the Catalytic Reaction Pathway of a Hyperthermophilic Histidinol-Phosphate Aminotransferase
J.Biol.Chem., 279, 2004
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6E91
 | | CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2484 | | 分子名称: | 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium, Carbonic anhydrase 2, ZINC ION | | 著者 | Andring, J.T, Mckenna, R. | | 登録日 | 2018-07-31 | | 公開日 | 2019-03-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 3,17 beta-Bis-sulfamoyloxy-2-methoxyestra-1,3,5(10)-triene and Nonsteroidal Sulfamate Derivatives Inhibit Carbonic Anhydrase IX: Structure-Activity Optimization for Isoform Selectivity.
J. Med. Chem., 62, 2019
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5GMU
 | | Crystal structure of chorismate mutase like domain of bifunctional DAHP synthase of Bacillus subtilis in complex with Chlorogenic acid | | 分子名称: | (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid, Protein AroA(G), SULFATE ION | | 著者 | Pratap, S, Dev, A, Sharma, V, Yadav, R, Narwal, M, Tomar, S, Kumar, P. | | 登録日 | 2016-07-16 | | 公開日 | 2017-07-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure of Chorismate Mutase-like Domain of DAHPS from Bacillus subtilis Complexed with Novel Inhibitor Reveals Conformational Plasticity of Active Site.
Sci Rep, 7, 2017
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6BTZ
 | | Crystal structure of the PI3KC2alpha C2 domain in space group C121 | | 分子名称: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, GLYCEROL, Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha, ... | | 著者 | Chen, K.-E, Collins, B.M. | | 登録日 | 2017-12-08 | | 公開日 | 2018-10-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Molecular Basis for Membrane Recruitment by the PX and C2 Domains of Class II Phosphoinositide 3-Kinase-C2 alpha.
Structure, 26, 2018
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3E0Q
 | | Crystal structure of Schistosoma mansoni purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor | | 分子名称: | 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione, DIMETHYL SULFOXIDE, Purine-nucleoside phosphorylase | | 著者 | Pereira, H.M, Berdini, V, Ferri, M.R, Cleasby, A, Garratt, R.C. | | 登録日 | 2008-07-31 | | 公開日 | 2009-08-18 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of Schistosoma purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor.
Acta Trop., 114, 2010
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5CBT
 | | Human Cyclophilin D Complexed with Inhibitor | | 分子名称: | 1,2-ETHANEDIOL, FORMIC ACID, POTASSIUM ION, ... | | 著者 | Gibson, R.P, Shore, E, Kershaw, N, Awais, M, Javed, A, Latawiec, D, Pandalaneni, S, Wen, L, Berry, N, O'Neill, P, Sutton, R, Lian, L.Y. | | 登録日 | 2015-07-01 | | 公開日 | 2016-07-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Human Cyclophilin D Complexed with Inhibitor
To Be Published
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6EEO
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | 分子名称: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | 著者 | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | 登録日 | 2018-08-15 | | 公開日 | 2018-11-28 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.719 Å) | | 主引用文献 | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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7YP8
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Leucyl-sulfamoyl 3-deazaadenosine | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2022-08-02 | | 公開日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | The essential role of a structured water in base recognition of Class II aminoacyl-tRNA synthetases
To be published
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5C26
 | | Crystal structure of SYK in complex with compound 1 | | 分子名称: | 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide, GLU-VAL-PTR-GLU-SER-PRO, Tyrosine-protein kinase SYK | | 著者 | Han, S, Chang, J. | | 登録日 | 2015-06-15 | | 公開日 | 2015-10-07 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Chemmedchem, 11, 2016
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5UWZ
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6BYA
 | | Crystal structure of LdBPK_091320 with inhibitor bound | | 分子名称: | 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, UNKNOWN ATOM OR ION, Uncharacterized protein | | 著者 | Dong, A, Lin, Y.H, Loppnau, P, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Structural Genomics Consortium (SGC) | | 登録日 | 2017-12-20 | | 公開日 | 2018-01-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Crystal structure of LdBPK_091320.1 with with inhibitor bound
to be published
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1LAS
 | | Solution Structure of the B-DNA Duplex CGCGGTXTCCGCG (X=PdG) Containing the 1,N2-propanodeoxyguanosine Adduct with the Deoxyribose at C20 Opposite PdG in the C3' Endo Conformation. | | 分子名称: | 5'-D(*CP*GP*CP*GP*GP*AP*(DNR)P*AP*CP*CP*GP*CP*G)-3', 5'-D(*CP*GP*CP*GP*GP*TP*(P)P*TP*CP*CP*GP*CP*G)-3' | | 著者 | Weisenseel, J.P, Reddy, G.R, Marnett, L.J, Stone, M.P. | | 登録日 | 2002-03-29 | | 公開日 | 2002-04-17 | | 最終更新日 | 2024-05-22 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structure of an oligodeoxynucleotide containing a 1,N(2)-propanodeoxyguanosine adduct positioned in a palindrome derived from the Salmonella typhimurium hisD3052 gene: Hoogsteen pairing at pH 5.2.
Chem.Res.Toxicol., 15, 2002
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6ENC
 | | LTA4 hydrolase in complex with Compound11 | | 分子名称: | 1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid, ACETATE ION, IMIDAZOLE, ... | | 著者 | Srinivas, H. | | 登録日 | 2017-10-04 | | 公開日 | 2017-12-13 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors.
Sci Rep, 7, 2017
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5KZ7
 | | Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | | 分子名称: | 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one, Serine/threonine-protein kinase MARK2 | | 著者 | Su, H.P, Munshi, S.K. | | 登録日 | 2016-07-23 | | 公開日 | 2017-05-31 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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