4A9T
 
 | | CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE, NITRATE ION, ... | | Authors: | Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J. | | Deposit date: | 2011-11-28 | | Release date: | 2012-10-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | 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
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3I47
 | | CRYSTAL STRUCTURE OF putative enoyl CoA hydratase/isomerase (crotonase) from Legionella pneumophila subsp. pneumophila str. Philadelphia 1 | | Descriptor: | Enoyl CoA hydratase/isomerase (Crotonase) | | Authors: | 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) | | Deposit date: | 2009-07-01 | | Release date: | 2009-07-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | CRYSTAL STRUCTURE OF putative enoyl CoA hydratase/isomerase (crotonase) from Legionella pneumophila
subsp. pneumophila str. Philadelphia 1
To be Published
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1RML
 | | NMR STUDY OF ACID FIBROBLAST GROWTH FACTOR BOUND TO 1,3,6-NAPHTHALENE TRISULPHONATE, 26 STRUCTURES | | Descriptor: | ACIDIC FIBROBLAST GROWTH FACTOR, NAPHTHALENE TRISULFONATE | | Authors: | Lozano, R.M, Jimenez, M.A, Santoro, J, Rico, M, Gimenez-Gallego, G. | | Deposit date: | 1998-05-21 | | Release date: | 1998-11-11 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | 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
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3ELC
 | | Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand | | Descriptor: | 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, ... | | Authors: | Hunter, W.N, Ramsden, N.L, Ulaganathan, V. | | Deposit date: | 2008-09-22 | | Release date: | 2009-08-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 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
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9MIH
 | | 273-4D01 Fab in complex with HIV-1 BG505 SOSIP Env trimer and RM20A3 Fab | | Descriptor: | 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, ... | | Authors: | Phulera, S, Ozorowski, G, Ward, A.B. | | Deposit date: | 2024-12-12 | | Release date: | 2025-05-21 | | Last modified: | 2025-08-13 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Precise targeting of HIV broadly neutralizing antibody precursors in humans.
Science, 389, 2025
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4A9U
 | | CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR | | Descriptor: | 1,2-ETHANEDIOL, 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, CHLORIDE ION, ... | | Authors: | Matijssen, C, Silva-Santisteban, M.C, Westwood, I.M, Siddique, S, Choi, V, Sheldrake, P, van Montfort, R.L.M, Blagg, J. | | Deposit date: | 2011-11-28 | | Release date: | 2012-10-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | 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
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5OP3
 | | Designed Ankyrin Repeat Protein (DARPin) NDNH-1 selected by directed evolution against Lysozyme | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Fischer, G, Hogan, B.J, Houlihan, G, Edmond, S, Huovinen, T.T.K, Hollfelder, F, Hyvonen, M. | | Deposit date: | 2017-08-09 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.359 Å) | | Cite: | Designed Ankyrin Repeat Protein (DARPin) NDNH-1 selected by directed evolution against Lysozyme
To be published
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2V6K
 | | Structure of Maleyl Pyruvate Isomerase, a bacterial glutathione-s- transferase in Zeta class, in complex with substrate analogue dicarboxyethyl glutathione | | Descriptor: | ACETATE ION, GAMMA-GLUTAMYL-S-(1,2-DICARBOXYETHYL)CYSTEINYLGLYCINE, MALEYLPYRUVATE ISOMERASE, ... | | Authors: | Shoemark, D.K, Zhou, N.-Y, Williams, P.A, Hadfield, A.T. | | Deposit date: | 2007-07-19 | | Release date: | 2008-07-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure of Bacterial Glutathione-S-Transferase Maleyl Pyruvate Isomerase and Implications for Mechanism of Isomerisation.
J.Mol.Biol., 384, 2008
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4LI7
 | | TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide | | Descriptor: | 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide, SODIUM ION, SULFATE ION, ... | | Authors: | Kirby, C.A, Stams, T. | | Deposit date: | 2013-07-02 | | Release date: | 2013-08-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 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
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1FHD
 | | CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED IMIDAZOLE INHIBITOR | | Descriptor: | 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, BETA-1,4-XYLANASE, beta-D-xylopyranose | | Authors: | Notenboom, V, Williams, S.J, Hoos, R, Withers, S.G, Rose, D.R. | | Deposit date: | 2000-07-31 | | Release date: | 2000-08-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Detailed structural analysis of glycosidase/inhibitor interactions: complexes of Cex from Cellulomonas fimi with xylobiose-derived aza-sugars.
Biochemistry, 39, 2000
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6LDT
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5TV3
 | | 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 | | Descriptor: | (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide, Alpha-carbonic anhydrase, CHLORIDE ION, ... | | Authors: | Modak, J.K, Roujeinikova, A. | | Deposit date: | 2016-11-07 | | Release date: | 2017-09-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
J. Med. Chem., 59, 2016
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7D6B
 | | Crystal structure of Oryza sativa Os4BGlu18 monolignol beta-glucosidase with delta-gluconolactone | | Descriptor: | Beta-glucosidase 18, D-glucono-1,5-lactone, GLYCEROL, ... | | Authors: | Baiya, S, Pengthaisong, S, Ketudat Cairns, J.R. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analysis of rice Os4BGlu18 monolignol beta-glucosidase.
Plos One, 16, 2021
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4B55
 | | Crystal Structure of the Covalent Adduct Formed between Mycobacterium marinum Aryalamine N-acetyltransferase and Phenyl vinyl ketone a derivative of Piperidinols | | Descriptor: | 3-hydroxy-1-phenylpropan-1-one, ARYLAMINE N-ACETYLTRANSFERASE NAT | | Authors: | 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. | | Deposit date: | 2012-08-02 | | Release date: | 2013-01-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Piperidinols that Show Anti-Tubercular Activity as Inhibitors of Arylamine N-Acetyltransferase: An Essential Enzyme for Mycobacterial Survival Inside Macrophages.
Plos One, 7, 2012
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1PMI
 | | Candida Albicans Phosphomannose Isomerase | | Descriptor: | PHOSPHOMANNOSE ISOMERASE, ZINC ION | | Authors: | 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. | | Deposit date: | 1996-04-03 | | Release date: | 1997-03-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The x-ray crystal structure of phosphomannose isomerase from Candida albicans at 1.7 angstrom resolution.
Nat.Struct.Biol., 3, 1996
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5R4Z
 | | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13605a | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | | Authors: | 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. | | Deposit date: | 2020-02-28 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | XChem fragment screen
To Be Published
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2IIK
 | | Crystal Structure of human peroxisomal acetyl-CoA acyl transferase 1 (ACAA1) | | Descriptor: | 3-ketoacyl-CoA thiolase, peroxisomal | | Authors: | 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) | | Deposit date: | 2006-09-28 | | Release date: | 2006-10-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal Structure of human peroxisomal acetyl-CoA acyl transferase 1 (ACAA1)
TO BE PUBLISHED
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3PFU
 | | N-terminal domain of Thiol:disulfide interchange protein DsbD in its reduced form | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Thiol:disulfide interchange protein dsbD | | Authors: | Mavridou, D.A.I, Saridakis, E, Ferguson, S.J, Redfield, C. | | Deposit date: | 2010-10-29 | | Release date: | 2011-05-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Oxidation state-dependent protein-protein interactions in disulfide cascades
J.Biol.Chem., 286, 2011
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4QT1
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2IJX
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5AE8
 | | Crystal structure of mouse PI3 kinase delta in complex with GSK2269557 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2015-08-26 | | Release date: | 2015-09-16 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | 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
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5R4W
 | | XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13501a | | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | | Authors: | 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. | | Deposit date: | 2020-02-28 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | XChem fragment screen
To Be Published
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7XIX
 | | SARS-CoV-2 Omicron BA.2 variant spike (state 2) | | Descriptor: | 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 | | Authors: | Wang, X, Wang, L. | | Deposit date: | 2022-04-14 | | Release date: | 2022-07-13 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | BA.2.12.1, BA.4 and BA.5 escape antibodies elicited by Omicron infection.
Nature, 608, 2022
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7DHL
 | | Crystal structure of FGFR3 in complex with pyrimidine derivative | | Descriptor: | 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 | | Authors: | Echizen, Y, Tateishi, Y, Amano, Y. | | Deposit date: | 2020-11-16 | | Release date: | 2021-02-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | 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
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7XNQ
 | | SARS-CoV-2 Omicron BA.4 variant spike | | Descriptor: | 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 | | Authors: | Wang, X, Wang, L. | | Deposit date: | 2022-04-29 | | Release date: | 2022-07-13 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.52 Å) | | Cite: | BA.2.12.1, BA.4 and BA.5 escape antibodies elicited by Omicron infection.
Nature, 608, 2022
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