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4A9T
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CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
分子名称: 1,2-ETHANEDIOL, 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE, NITRATE ION, ...
著者Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J.
登録日2011-11-28
公開日2012-10-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography.
Bioorg.Med.Chem., 20, 2012
3I47
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CRYSTAL STRUCTURE OF putative enoyl CoA hydratase/isomerase (crotonase) from Legionella pneumophila subsp. pneumophila str. Philadelphia 1
分子名称: Enoyl CoA hydratase/isomerase (Crotonase)
著者Malashkevich, V.N, Toro, R, Morano, C, Sauder, J.M, Burley, S.K, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC)
登録日2009-07-01
公開日2009-07-14
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献CRYSTAL STRUCTURE OF putative enoyl CoA hydratase/isomerase (crotonase) from Legionella pneumophila subsp. pneumophila str. Philadelphia 1
To be Published
1RML
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BU of 1rml by Molmil
NMR STUDY OF ACID FIBROBLAST GROWTH FACTOR BOUND TO 1,3,6-NAPHTHALENE TRISULPHONATE, 26 STRUCTURES
分子名称: ACIDIC FIBROBLAST GROWTH FACTOR, NAPHTHALENE TRISULFONATE
著者Lozano, R.M, Jimenez, M.A, Santoro, J, Rico, M, Gimenez-Gallego, G.
登録日1998-05-21
公開日1998-11-11
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Solution structure of acidic fibroblast growth factor bound to 1,3, 6-naphthalenetrisulfonate: a minimal model for the anti-tumoral action of suramins and suradistas.
J.Mol.Biol., 281, 1998
3ELC
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BU of 3elc by Molmil
Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand
分子名称: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidin-2-one, GERANYL DIPHOSPHATE, ...
著者Hunter, W.N, Ramsden, N.L, Ulaganathan, V.
登録日2008-09-22
公開日2009-08-25
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy
J.Med.Chem., 52, 2009
9MIH
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273-4D01 Fab in complex with HIV-1 BG505 SOSIP Env trimer and RM20A3 Fab
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, 273-4D01 heavy chain Fv, ...
著者Phulera, S, Ozorowski, G, Ward, A.B.
登録日2024-12-12
公開日2025-05-21
最終更新日2025-08-13
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Precise targeting of HIV broadly neutralizing antibody precursors in humans.
Science, 389, 2025
4A9U
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CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
分子名称: 1,2-ETHANEDIOL, 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, CHLORIDE ION, ...
著者Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J.
登録日2011-11-28
公開日2012-10-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Bioorg.Med.Chem., 20, 2012
2V6K
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Structure of Maleyl Pyruvate Isomerase, a bacterial glutathione-s- transferase in Zeta class, in complex with substrate analogue dicarboxyethyl glutathione
分子名称: ACETATE ION, GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE, MALEYLPYRUVATE ISOMERASE, ...
著者Shoemark, D.K, Zhou, N.-Y, Williams, P.A, Hadfield, A.T.
登録日2007-07-19
公開日2008-07-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Structure of Bacterial Glutathione-S-Transferase Maleyl Pyruvate Isomerase and Implications for Mechanism of Isomerisation.
J.Mol.Biol., 384, 2008
5OP3
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Designed Ankyrin Repeat Protein (DARPin) NDNH-1 selected by directed evolution against Lysozyme
分子名称: ACETATE ION, CALCIUM ION, CHLORIDE ION, ...
著者Fischer, G, Hogan, B.J, Houlihan, G, Edmond, S, Huovinen, T.T.K, Hollfelder, F, Hyvonen, M.
登録日2017-08-09
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.359 Å)
主引用文献Designed Ankyrin Repeat Protein (DARPin) NDNH-1 selected by directed evolution against Lysozyme
To be published
4LI7
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TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
分子名称: 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide, SODIUM ION, SULFATE ION, ...
著者Kirby, C.A, Stams, T.
登録日2013-07-02
公開日2013-08-14
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
1FHD
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CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED IMIDAZOLE INHIBITOR
分子名称: 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, BETA-1,4-XYLANASE, beta-D-xylopyranose
著者Notenboom, V, Williams, S.J, Hoos, R, Withers, S.G, Rose, D.R.
登録日2000-07-31
公開日2000-08-23
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Detailed structural analysis of glycosidase/inhibitor interactions: complexes of Cex from Cellulomonas fimi with xylobiose-derived aza-sugars.
Biochemistry, 39, 2000
5TV3
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Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with (E)-5-(((4-(tert-butyl)phenyl)sulfonyl)imino)-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
分子名称: (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide, Alpha-carbonic anhydrase, CHLORIDE ION, ...
著者Modak, J.K, Roujeinikova, A.
登録日2016-11-07
公開日2017-09-20
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
6LDT
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BU of 6ldt by Molmil
K245A mutant of L-tyrosine decarboxylase from Methanocaldococcus jannaschii complexed with a post-decarboxylation quinonoid-like intermediate formed with L-tyrosine
分子名称: GLYCEROL, L-tyrosine/L-aspartate decarboxylase, SULFATE ION, ...
著者Manoj, N, Chellam Gayathri, S.
登録日2019-11-23
公開日2020-12-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structural insights into the mechanism of internal aldimine formation and catalytic loop dynamics in an archaeal Group II decarboxylase.
J.Struct.Biol., 208, 2019
7D6B
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BU of 7d6b by Molmil
Crystal structure of Oryza sativa Os4BGlu18 monolignol beta-glucosidase with delta-gluconolactone
分子名称: Beta-glucosidase 18, D-glucono-1,5-lactone, GLYCEROL, ...
著者Baiya, S, Pengthaisong, S, Ketudat Cairns, J.R.
登録日2020-09-29
公開日2021-01-13
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural analysis of rice Os4BGlu18 monolignol beta-glucosidase.
Plos One, 16, 2021
4B55
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Crystal Structure of the Covalent Adduct Formed between Mycobacterium marinum Aryalamine N-acetyltransferase and Phenyl vinyl ketone a derivative of Piperidinols
分子名称: 3-hydroxy-1-phenylpropan-1-one, ARYLAMINE N-ACETYLTRANSFERASE NAT
著者Abuhammad, A, Fullam, E, Lowe, E.D, Staunton, D, Kawamura, A, Westwood, I.M, Bhakta, S, Garner, A.C, Wilson, D.L, Seden, P.T, Davies, S.G, Russell, A.J, Garman, E.F, Sim, E.
登録日2012-08-02
公開日2013-01-16
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Piperidinols that Show Anti-Tubercular Activity as Inhibitors of Arylamine N-Acetyltransferase: An Essential Enzyme for Mycobacterial Survival Inside Macrophages.
Plos One, 7, 2012
1PMI
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BU of 1pmi by Molmil
Candida Albicans Phosphomannose Isomerase
分子名称: PHOSPHOMANNOSE ISOMERASE, ZINC ION
著者Cleasby, A, Skarzynski, T, Wonacott, A, Davies, G.J, Hubbard, R.E, Proudfoot, A.E.I, Wells, T.N.C, Payton, M.A, Bernard, A.R.
登録日1996-04-03
公開日1997-03-01
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献The x-ray crystal structure of phosphomannose isomerase from Candida albicans at 1.7 angstrom resolution.
Nat.Struct.Biol., 3, 1996
5R4Z
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BU of 5r4z by Molmil
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13605a
分子名称: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
著者Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Zhang, R, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2020-02-28
公開日2020-05-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献XChem fragment screen
To Be Published
2IIK
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BU of 2iik by Molmil
Crystal Structure of human peroxisomal acetyl-CoA acyl transferase 1 (ACAA1)
分子名称: 3-ketoacyl-CoA thiolase, peroxisomal
著者Papagrigoriou, E, Johansson, C, Smee, C, Kavanagh, K, Pike, A.C.W, Sundstrom, M, Weigelt, J, Edwards, A, Arrowsmith, C.H, Gileadi, O, Gorrec, F, Umeano, C, von Delft, F, Oppermann, U, Structural Genomics Consortium (SGC)
登録日2006-09-28
公開日2006-10-10
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Crystal Structure of human peroxisomal acetyl-CoA acyl transferase 1 (ACAA1)
TO BE PUBLISHED
3PFU
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N-terminal domain of Thiol:disulfide interchange protein DsbD in its reduced form
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Thiol:disulfide interchange protein dsbD
著者Mavridou, D.A.I, Saridakis, E, Ferguson, S.J, Redfield, C.
登録日2010-10-29
公開日2011-05-04
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Oxidation state-dependent protein-protein interactions in disulfide cascades
J.Biol.Chem., 286, 2011
4QT1
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JAK3 kinase domain in complex with 1-[(3S)-1-isobutylsulfonyl-3-piperidyl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
分子名称: 1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea, Tyrosine-protein kinase JAK3
著者Kuglstatter, A, Shao, A.
登録日2014-07-07
公開日2015-05-27
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Scaffold hopping towards potent and selective JAK3 inhibitors: discovery of novel C-5 substituted pyrrolopyrazines
Bioorg.Med.Chem.Lett., 24, 2014
2IJX
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Crystal structure of PCNA3 monomer from Sulfolobus solfataricus.
分子名称: 1,2-ETHANEDIOL, DNA polymerase sliding clamp A
著者Hlinkova, V, Ling, H.
登録日2006-10-01
公開日2007-10-16
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structures of monomeric, dimeric and trimeric PCNA: PCNA-ring assembly and opening.
Acta Crystallogr.,Sect.D, 64, 2008
5AE8
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Crystal structure of mouse PI3 kinase delta in complex with GSK2269557
分子名称: 6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
著者Down, K.D, Amour, A, Baldwin, I.R, Cooper, A.W.J, Deakin, A.M, Felton, L.M, Guntrip, S.B, Hardy, C, Harrison, Z.A, Jones, K.L, Jones, P, Keeling, S.E, Le, J, Livia, S, Lucas, F, Lunniss, C.J, Parr, N.J, Robinson, E, Rowland, P, Smith, S, Thomas, D.A, Vitulli, G, Washio, Y, Hamblin, N.
登録日2015-08-26
公開日2015-09-16
最終更新日2024-06-19
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Optimization of Novel Indazoles as Highly Potent and Selective Inhibitors of Phosphoinositide 3-Kinase Gamma for the Treatment of Respiratory Disease.
J.Med.Chem., 58, 2015
5R4W
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BU of 5r4w by Molmil
XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13501a
分子名称: 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ...
著者Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Zhang, R, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
登録日2020-02-28
公開日2020-05-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献XChem fragment screen
To Be Published
7XIX
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SARS-CoV-2 Omicron BA.2 variant spike (state 2)
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, Spike glycoprotein
著者Wang, X, Wang, L.
登録日2022-04-14
公開日2022-07-13
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (3.25 Å)
主引用文献BA.2.12.1, BA.4 and BA.5 escape antibodies elicited by Omicron infection.
Nature, 608, 2022
7DHL
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Crystal structure of FGFR3 in complex with pyrimidine derivative
分子名称: 5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine, Fibroblast growth factor receptor 3
著者Echizen, Y, Tateishi, Y, Amano, Y.
登録日2020-11-16
公開日2021-02-03
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Synthesis and structure-activity relationships of pyrimidine derivatives as potent and orally active FGFR3 inhibitors with both increased systemic exposure and enhanced in vitro potency.
Bioorg.Med.Chem., 33, 2021
7XNQ
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SARS-CoV-2 Omicron BA.4 variant spike
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, Spike glycoprotein
著者Wang, X, Wang, L.
登録日2022-04-29
公開日2022-07-13
最終更新日2025-06-18
実験手法ELECTRON MICROSCOPY (3.52 Å)
主引用文献BA.2.12.1, BA.4 and BA.5 escape antibodies elicited by Omicron infection.
Nature, 608, 2022

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