6AKY
 
 | | The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 34 | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide, C-C chemokine receptor type 5,Rubredoxin,C-C chemokine receptor type 5, ... | | 著者 | Zhu, Y, Zhao, Q, Wu, B. | | 登録日 | 2018-09-04 | | 公開日 | 2018-10-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.
J. Med. Chem., 61, 2018
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4R94
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3LHJ
 | | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor. | | 分子名称: | Mitogen-activated protein kinase 14, N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide | | 著者 | Mohr, C, Jordan, S. | | 登録日 | 2010-01-22 | | 公開日 | 2010-04-14 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3.31 Å) | | 主引用文献 | Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase.
J.Med.Chem., 53, 2010
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8A9M
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4GCX
 | | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with preQ1 | | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Schmidt, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | 登録日 | 2012-07-31 | | 公開日 | 2012-08-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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6AKX
 | | The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 21 | | 分子名称: | C-C chemokine receptor type 5,Rubredoxin,C-C chemokine receptor type 5, N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide, NITRATE ION, ... | | 著者 | Zhu, Y, Zhao, Q, Wu, B. | | 登録日 | 2018-09-04 | | 公開日 | 2018-10-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.
J. Med. Chem., 61, 2018
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5UAN
 | | Crystal structure of multi-domain RAR-beta-RXR-alpha heterodimer on DNA | | 分子名称: | (9cis)-retinoic acid, DNA (5'-D(*CP*TP*AP*GP*GP*TP*CP*AP*AP*AP*GP*GP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*CP*CP*TP*TP*TP*GP*AP*CP*CP*TP*AP*G)-3'), ... | | 著者 | Chandra, V, Wu, D, Kim, Y, Rastinejad, F. | | 登録日 | 2016-12-19 | | 公開日 | 2017-10-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.508 Å) | | 主引用文献 | The quaternary architecture of RAR beta-RXR alpha heterodimer facilitates domain-domain signal transmission.
Nat Commun, 8, 2017
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6AGK
 | | The structure of CH-II-77-tubulin complex | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Chen, H, Arnst, K, Wang, Y, Miller, D, Li, W. | | 登録日 | 2018-08-13 | | 公開日 | 2019-08-21 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure-Activity Relationship Study of Novel 6-Aryl-2-benzoyl-pyridines as Tubulin Polymerization Inhibitors with Potent Antiproliferative Properties.
J.Med.Chem., 63, 2020
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5K95
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5K9G
 | | Crystal Structure of GTP Cyclohydrolase-IB with Tris | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, ... | | 著者 | Alvarez, J, Stec, B, Swairjo, M.A. | | 登録日 | 2016-05-31 | | 公開日 | 2016-09-07 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Mechanism and catalytic strategy of the prokaryotic-specific GTP cyclohydrolase-IB.
Biochem.J., 474, 2017
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1VAD
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3C3U
 | | Crystal structure of AKR1C1 in complex with NADP and 3,5-dichlorosalicylic acid | | 分子名称: | 3,5-dichloro-2-hydroxybenzoic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Dhagat, U, El-Kabbani, O. | | 登録日 | 2008-01-28 | | 公開日 | 2008-08-26 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Selectivity determinants of inhibitor binding to human 20alpha-hydroxysteroid dehydrogenase: crystal structure of the enzyme in ternary complex with coenzyme and the potent inhibitor 3,5-dichlorosalicylic acid
J.Med.Chem., 51, 2008
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7RB3
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5UI4
 | | Structure of NME1 covalently conjugated to imidazole fluorosulfate | | 分子名称: | 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate, Nucleoside diphosphate kinase A | | 著者 | Mortenson, D.E, Brighty, G.J, Wilson, I.A, Kelly, J.W. | | 登録日 | 2017-01-12 | | 公開日 | 2018-01-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | "Inverse Drug Discovery" Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates.
J. Am. Chem. Soc., 140, 2018
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5KUK
 | | Crystal Structure of Inward Rectifier Kir2.2 K62W Mutant | | 分子名称: | ATP-sensitive inward rectifier potassium channel 12, DECYL-BETA-D-MALTOPYRANOSIDE, POTASSIUM ION | | 著者 | Lee, S.-J, Ren, F, Heyman, S, Yuan, P, Nichols, C.G. | | 登録日 | 2016-07-13 | | 公開日 | 2016-08-10 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural basis of control of inward rectifier Kir2 channel gating by bulk anionic phospholipids.
J.Gen.Physiol., 148, 2016
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7RAP
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4N8S
 | | Crystal Structure of the ternary complex of lipase from Thermomyces lanuginosa with Ethylacetoacetate and P-nitrobenzaldehyde at 2.3 A resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-nitrobenzaldehyde, GLYCEROL, ... | | 著者 | Kumar, M, Mukherjee, J, Gupta, M.N, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | 登録日 | 2013-10-18 | | 公開日 | 2013-11-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal Structure of the ternary complex of lipase from Thermomyces lanuginosa with Ethylacetoacetate and P-nitrobenzaldehyde at 2.3 A resolution
To be Published
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7JR9
 | | Chlamydomonas reinhardtii radial spoke minimal head complex | | 分子名称: | Flagellar radial spoke protein 10, Flagellar radial spoke protein 4, Flagellar radial spoke protein 6, ... | | 著者 | Grossman-Haham, I, Coudray, N, Yu, Z, Wang, F, Bhabha, G, Vale, R.D. | | 登録日 | 2020-08-11 | | 公開日 | 2020-12-16 | | 最終更新日 | 2021-01-27 | | 実験手法 | ELECTRON MICROSCOPY (2.95 Å) | | 主引用文献 | Structure of the radial spoke head and insights into its role in mechanoregulation of ciliary beating.
Nat.Struct.Mol.Biol., 28, 2021
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1ZUN
 | | Crystal Structure of a GTP-Regulated ATP Sulfurylase Heterodimer from Pseudomonas syringae | | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | | 著者 | Mougous, J.D, Lee, D.H, Hubbard, S.C, Schelle, M.W, Vocadlo, D.J, Berger, J.M, Bertozzi, C.R. | | 登録日 | 2005-05-31 | | 公開日 | 2006-01-17 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Molecular basis for g protein control of the prokaryotic ATP sulfurylase.
Mol.Cell, 21, 2006
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6R4L
 | | Crystal structure of S. cerevisia Niemann-Pick type C protein NCR1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ERGOSTEROL, NPC intracellular cholesterol transporter 1-related protein 1, ... | | 著者 | Winkler, M.B.L, Kidmose, R.T, Pedersen, B.P. | | 登録日 | 2019-03-22 | | 公開日 | 2019-09-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | Structural Insight into Eukaryotic Sterol Transport through Niemann-Pick Type C Proteins.
Cell, 179, 2019
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2BQ2
 | | Solution Structure of the DNA Duplex ACGCGU-NA with a 2' Amido-Linked Nalidixic Acid Residue at the 3' Terminal Nucleotide | | 分子名称: | 5'-D(*AP*CP*GP*CP*GP*2AU)-3', NALIDIXIC ACID | | 著者 | Siegmund, K, Maheshwary, S, Narayanan, S, Connors, W, Richert, M. | | 登録日 | 2005-04-26 | | 公開日 | 2006-08-03 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Molecular details of quinolone-DNA interactions: solution structure of an unusually stable DNA duplex with covalently linked nalidixic acid residues and non-covalent complexes derived from it.
Nucleic Acids Res., 33, 2005
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6FIL
 | | DDR1, 2-[8-(1H-indazole-5-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide, 1.730A, P212121, Rfree=24.5% | | 分子名称: | 2-[8-(2~{H}-indazol-5-ylcarbonyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-~{N}-methyl-ethanamide, Epithelial discoidin domain-containing receptor 1, IODIDE ION | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-19 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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5JC1
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC55 and manganese | | 分子名称: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | 著者 | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | 登録日 | 2016-04-14 | | 公開日 | 2016-08-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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6YDV
 | | Crystal Structure of the Jmjc Domain of Human JMJD1B in complex with FM001511a from the DSPL fragment library | | 分子名称: | CHLORIDE ION, JMJD1B protein, MANGANESE (II) ION, ... | | 著者 | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | 登録日 | 2020-03-21 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Crystal Structure of the Jmjc Domain of Human JMJD1B in complex with FM001511a from the DSPL fragment library
To Be Published
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6FEX
 | | DDR1, 2-[4-bromo-2-oxo-1'-(1H-pyrazolo[4,3-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide, 1.291A, P212121, Rfree=17.4% | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[4-bromanyl-2-oxidanylidene-1'-(1~{H}-pyrazolo[4,3-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, CHLORIDE ION, ... | | 著者 | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | 登録日 | 2018-01-03 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.291 Å) | | 主引用文献 | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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