2WF8
 
 | | Structure of Beta-Phosphoglucomutase inhibited with Glucose-6- phosphate, Glucose-1-phosphate and Beryllium trifluoride | | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, 6-O-phosphono-beta-D-glucopyranose, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-04-03 | | Release date: | 2010-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Near attack conformers dominate beta-phosphoglucomutase complexes where geometry and charge distribution reflect those of substrate.
Proc. Natl. Acad. Sci. U.S.A., 109, 2012
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2X47
 | | Crystal structure of human MACROD1 | | Descriptor: | MACRO DOMAIN-CONTAINING PROTEIN 1, SULFATE ION | | Authors: | Vollmar, M, Phillips, C, Mehrotra, P.V, Ahel, I, Krojer, T, Yue, W, Ugochukwu, E, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Gileadi, O. | | Deposit date: | 2010-01-28 | | Release date: | 2010-03-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification of Macro Domain Proteins as Novel O-Acetyl-Adp-Ribose Deacetylases.
J.Biol.Chem., 286, 2011
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2WA0
 | | Crystal structure of the human MAGEA4 | | Descriptor: | MELANOMA-ASSOCIATED ANTIGEN 4 | | Authors: | Roos, A.K, Cooper, C.D.O, Ugochukwu, E, W Yue, W, Berridge, G, Elkins, J.M, Pike, A.C.W, Bray, J, Filippakopoulos, P, Muniz, J, Chaikuad, A, Burgess-Brown, N, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, von Delft, F, Gileadi, O, Oppermann, U. | | Deposit date: | 2009-01-31 | | Release date: | 2009-03-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of Two Melanoma-Associated Antigens Suggest Allosteric Regulation of Effector Binding.
Plos One, 11, 2016
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6R37
 | | T. brucei FPPS in complex with 2-(5-chlorobenzo[b]thiophen-3-yl)acetic acid | | Descriptor: | (5-chloro-1-benzothiophen-3-yl)acetic acid, DIMETHYL SULFOXIDE, Farnesyl pyrophosphate synthase | | Authors: | Muenzker, L, Petrick, J.K, Schleberger, C, Jahnke, W. | | Deposit date: | 2019-03-19 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Targeting Trypanosoma brucei FPPS by Fragment-based drug discovery
Thesis, 2019
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2WN9
 | | Crystal structure of Aplysia ACHBP in complex with 4-0H-DMXBA | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(E)-5,6-DIHYDRO-2,3'-BIPYRIDIN-3(4H)-YLIDENEMETHYL]-3-METHOXYPHENOL, SOLUBLE ACETYLCHOLINE RECEPTOR, ... | | Authors: | Sulzenbacher, G, Hibbs, R, Shi, J, Talley, T, Conrod, S, Kem, W, Taylor, P, Marchot, P, Bourne, Y. | | Deposit date: | 2009-07-07 | | Release date: | 2009-09-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural determinants for interaction of partial agonists with acetylcholine binding protein and neuronal alpha7 nicotinic acetylcholine receptor.
Embo J., 28, 2009
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2XRU
 | | AURORA-A T288E COMPLEXED WITH PHA-828300 | | Descriptor: | 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Bindi, S, Fancelli, D, Alli, C, Berta, D, Bertrand, J.A, Cameron, A.D, Cappella, P, Carpinelli, P, Cervi, G, Croci, W, D'Anello, M, Forte, B, LauraGiorgini, M, Marsiglio, A, Moll, J, Pesenti, E, Pittala, V, Pulici, M, Riccardi-Sirtori, F, Roletto, F, Soncini, C, Storici, P, Varasi, M, Volpi, D, Zugnoni, P, Vianello, P. | | Deposit date: | 2010-09-22 | | Release date: | 2010-09-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity.
Bioorg.Med.Chem., 18, 2010
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6R38
 | | T. brucei FPPS in complex with 2-(2,5-dichlorobenzo[b]thiophen-3-yl)acetic acid | | Descriptor: | 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid, DIMETHYL SULFOXIDE, Farnesyl pyrophosphate synthase | | Authors: | Muenzker, L, Petrick, J.K, Schleberger, C, Jahnke, W. | | Deposit date: | 2019-03-19 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Targeting Trypanosoma brucei FPPS by Fragment-based drug discovery
Thesis, 2019
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2WHE
 | | Structure of native Beta-Phosphoglucomutase in an open conformation without bound ligands. | | Descriptor: | BETA-PHOSPHOGLUCOMUTASE, MAGNESIUM ION | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-05-04 | | Release date: | 2009-09-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Atomic Details of Near-Transition State Conformers for Enzyme Phosphoryl Transfer Revealed by Mgf-3 Rather Than by Phosphoranes.
Proc.Natl.Acad.Sci.USA, 107, 2010
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2WNC
 | | Crystal structure of Aplysia ACHBP in complex with tropisetron | | Descriptor: | (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE, Soluble acetylcholine receptor | | Authors: | Sulzenbacher, G, Hibbs, R, Shi, J, Talley, T, Conrod, S, Kem, W, Taylor, P, Marchot, P, Bourne, Y. | | Deposit date: | 2009-07-08 | | Release date: | 2009-09-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural determinants for interaction of partial agonists with acetylcholine binding protein and neuronal alpha7 nicotinic acetylcholine receptor.
EMBO J., 28, 2009
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2UX1
 | | Identification of two zinc-binding sites in the Streptococcus suis Dpr protein | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Havukainen, H, Kauko, A, Pulliainen, A.T, Haataja, S, Meyer-Klaucke, W, Finne, J, Papageorgiou, A.C. | | Deposit date: | 2007-03-26 | | Release date: | 2008-05-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis of the Zinc- and Terbium-Mediated Inhibition of Ferroxidase Activity in Dps Ferritin- Like Proteins.
Protein Sci., 17, 2008
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2XP2
 | | Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (PF-02341066) | | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR | | Authors: | McTigue, M, Deng, Y, Liu, W, Brooun, A, Timofeevski, S, Marrone, T, Cui, J.J. | | Deposit date: | 2010-08-24 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
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2WF6
 | | Structure of Beta-Phosphoglucomutase inhibited with Glucose-6-phosphate and Aluminium tetrafluoride | | Descriptor: | 6-O-phosphono-beta-D-glucopyranose, BETA-PHOSPHOGLUCOMUTASE, MAGNESIUM ION, ... | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-04-03 | | Release date: | 2010-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Atomic details of near-transition state conformers for enzyme phosphoryl transfer revealed by MgF-3 rather than by phosphoranes.
Proc. Natl. Acad. Sci. U.S.A., 107, 2010
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2WF7
 | | Structure of Beta-Phosphoglucomutase inhibited with Glucose-6- phosphonate and Aluminium tetrafluoride | | Descriptor: | 6,7-dideoxy-7-phosphono-beta-D-gluco-heptopyranose, BETA-PHOSPHOGLUCOMUTASE, MAGNESIUM ION, ... | | Authors: | Bowler, M.W, Baxter, N.J, Webster, C.E, Pollard, S, Alizadeh, T, Hounslow, A.M, Cliff, M.J, Bermel, W, Williams, N.H, Hollfelder, F, Blackburn, G.M, Waltho, J.P. | | Deposit date: | 2009-04-03 | | Release date: | 2010-05-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Alpha-Fluorophosphonates Reveal How a Phosphomutase Conserves Transition State Conformation Over Hexose Recognition in its Two-Step Reaction.
Proc.Natl.Acad.Sci.USA, 111, 2014
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5I4R
 | | Contact-dependent inhibition system from Escherichia coli NC101 - ternary CdiA/CdiI/EF-Tu complex (trypsin-modified) | | Descriptor: | Contact-dependent inhibitor A, Contact-dependent inhibitor I, Elongation factor Tu, ... | | Authors: | Michalska, K, Stols, L, Eschenfeldt, W, Hayes, C.S, Goulding, C.W, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Structure-Function Analysis of Polymorphic CDI Toxin-Immunity Protein Complexes (UC4CDI) | | Deposit date: | 2016-02-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure of a novel antibacterial toxin that exploits elongation factor Tu to cleave specific transfer RNAs.
Nucleic Acids Res., 45, 2017
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6CVZ
 | | Crystal structure of the WD40-repeat of RFWD3 | | Descriptor: | E3 ubiquitin-protein ligase RFWD3, MAGNESIUM ION | | Authors: | DONG, A, LOPPNAU, P, SEITOVA, A, HUTCHINSON, A, TEMPEL, W, WEI, Y, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, TONG, Y, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-29 | | Release date: | 2018-06-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Target highlights in CASP13: Experimental target structures through the eyes of their authors.
Proteins, 87, 2019
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5IT5
 | | Thermus thermophilus PilB core ATPase region | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ATP binding motif-containing protein PilF, MAGNESIUM ION, ... | | Authors: | Mancl, J, Robinson, H, Black, W, Yang, Z, Schubot, F. | | Deposit date: | 2016-03-16 | | Release date: | 2016-10-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.648 Å) | | Cite: | Crystal Structure of a Type IV Pilus Assembly ATPase: Insights into the Molecular Mechanism of PilB from Thermus thermophilus.
Structure, 24, 2016
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6DRU
 | | Xylosidase from Aspergillus niger | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Glycosyl hydrolases family 31 family protein, ... | | Authors: | Cao, H, Xu, W, Betancourt, M, Walton, J.D, Brumm, P, Phillips Jr, G.N, Enzyme Discovery for Natural Product Biosynthesis (NatPro) | | Deposit date: | 2018-06-13 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of alpha-Xylosidase fromAspergillus nigerin Complex with a Hydrolyzed Xyloglucan Product and New Insights in Accurately Predicting Substrate Specificities of GH31 Family Glycosidases.
Acs Sustain Chem Eng, 8, 2020
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7QVZ
 | | ARUK3001043_Notum | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Hillier, J, Willis, N.J, Mahy, W, Fish, P, Jones, E.Y. | | Deposit date: | 2022-01-24 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Structure Activity Analysis of Notum Fragment Screen Hits with Development
To Be Published
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6DU3
 | | Structure of Scp1 D96N bound to REST-pS861/4 peptide | | Descriptor: | Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1, MAGNESIUM ION, REST-pS861 | | Authors: | Burkholder, N.T, Mayfield, J.E, Yu, X, Irani, S, Arce, D.K, Jiang, F, Matthews, W, Xue, Y, Zhang, Y.J. | | Deposit date: | 2018-06-19 | | Release date: | 2018-09-26 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Phosphatase activity of small C-terminal domain phosphatase 1 (SCP1) controls the stability of the key neuronal regulator RE1-silencing transcription factor (REST).
J. Biol. Chem., 293, 2018
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6E0R
 | | hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine | | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-07-06 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.303 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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6EDL
 | | hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine | | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-09 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.799 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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6EBW
 | | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | | Descriptor: | ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | | Authors: | Lane, W, Saikatendu, K. | | Deposit date: | 2018-08-07 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.455 Å) | | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors.
J.Med.Chem., 62, 2019
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5COY
 | | Crystal structure of CC chemokine 5 (CCL5) | | Descriptor: | C-C motif chemokine 5, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | | Authors: | Liang, W.G, Tang, W. | | Deposit date: | 2015-07-20 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.443 Å) | | Cite: | Structural basis for oligomerization and glycosaminoglycan binding of CCL5 and CCL3.
Proc.Natl.Acad.Sci.USA, 113, 2016
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2YPS
 | | Crystal structure of the PX domain of human sorting nexin 3 | | Descriptor: | SORTING NEXIN-3 | | Authors: | Canning, P, Kiyani, W, Froese, D.S, Krojer, T, Strain-Damerell, C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Yue, W.W. | | Deposit date: | 2012-10-31 | | Release date: | 2013-03-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of the Px Domain of Human Sorting Nexin 3
To be Published
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5KH9
 | | Crystal structure of a low occupancy fragment candidate (5-[(4-Isopropylphenyl)amino]-6-methyl-1,2,4-triazin-3(2H)-one) bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | | Descriptor: | 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, FORMIC ACID, Histone deacetylase 6, ... | | Authors: | Harding, R.J, Tempel, W, Ravichandran, M, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, Schapira, M, Bountra, C, Edwards, A.M, von Delft, F, Santhakumar, V, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-06-14 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Small Molecule Antagonists of the Interaction between the Histone Deacetylase 6 Zinc-Finger Domain and Ubiquitin.
J. Med. Chem., 60, 2017
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