1ND5
 
 | | Crystal Structures of Human Prostatic Acid Phosphatase in Complex with a Phosphate Ion and alpha-Benzylaminobenzylphosphonic Acid Update the Mechanistic Picture and Offer New Insights into Inhibitor Design | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ortlund, E, LaCount, M.W, Lebioda, L. | | Deposit date: | 2002-12-07 | | Release date: | 2002-12-20 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structures of human prostatic acid phosphatase in complex with a
phosphate ion and alpha-benzylaminobenzylphosphonic acid update the
mechanistic picture and offer new insights into inhibitor design
Biochemistry, 42, 2003
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4NGU
 | | Crystal structure of a TRAP periplasmic solute binding protein from Desulfovibrio alaskensis G20 (Dde_1548), Target EFI-510103, with bound D-Ala-D-Ala | | Descriptor: | CHLORIDE ION, D-ALANINE, SULFATE ION, ... | | Authors: | Vetting, M.W, Al Obaidi, N.F, Morisco, L.L, Wasserman, S.R, Sojitra, S, Stead, M, Attonito, J.D, Scott Glenn, A, Chowdhury, S, Evans, B, Hillerich, B, Love, J, Seidel, R.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2013-11-02 | | Release date: | 2013-12-04 | | Last modified: | 2015-02-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
Biochemistry, 54, 2015
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1ND6
 | | Crystal Structures of Human Prostatic Acid Phosphatase in Complex with a Phosphate Ion and alpha-Benzylaminobenzylphosphonic Acid Update the Mechanistic Picture and Offer New Insights into Inhibitor Design | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | | Authors: | Ortlund, E, LaCount, M.W, Lebioda, L. | | Deposit date: | 2002-12-07 | | Release date: | 2002-12-20 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of human prostatic acid phosphatase in complex with a
phosphate ion and alpha-benzylaminobenzylphosphonic acid update the
mechanistic picture and offer new insights into inhibitor design
Biochemistry, 42, 2003
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5CFZ
 | | Crystal structure of E. coli FabI in apo form | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH] FabI | | Authors: | Jordan, C.A, Vey, J.L. | | Deposit date: | 2015-07-08 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystallographic insights into the structure-activity relationships of diazaborine enoyl-ACP reductase inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
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4BCZ
 | | Monomeric Human Cu,Zn Superoxide dismutase, loops IV and VII deleted, apo form. | | Descriptor: | SUPEROXIDE DISMUTASE [CU-ZN] | | Authors: | Saraboji, K, Awad, W, Danielsson, J, Lang, L, Kurnik, M, Marklund, S.L, Oliveberg, M, Logan, D.T. | | Deposit date: | 2012-10-03 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Global Structural Motions from the Strain of a Single Hydrogen Bond.
Proc.Natl.Acad.Sci.USA, 110, 2013
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1QNN
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5XKG
 | | Crystal structure of T2R-TTL-CH1 complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one, CALCIUM ION, ... | | Authors: | Wang, Y, Yang, J, Wang, T, Chen, L. | | Deposit date: | 2017-05-07 | | Release date: | 2018-04-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification of a powerful and reversible microtubule-inhibitor with efficacy against multidrug-resistant tumors
To Be Published
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4R44
 | | Racemic crystal structure of a tetramolecular DNA G-quadruplex | | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*T)-3', POTASSIUM ION, SODIUM ION | | Authors: | Mandal, P.K, Collie, G.W, Kauffmann, B, Huc, I. | | Deposit date: | 2014-08-19 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.695 Å) | | Cite: | Racemic DNA crystallography.
Angew.Chem.Int.Ed.Engl., 53, 2014
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5A5G
 | | Crystal structure of FTHFS2 from T.acetoxydans Re1 | | Descriptor: | DI(HYDROXYETHYL)ETHER, FORMATE--TETRAHYDROFOLATE LIGASE, GLYCEROL, ... | | Authors: | Bergdahl, R, Jacobson, F, Muller, B, Mikkelsen, N, Schurer, A, Sandgren, M. | | Deposit date: | 2015-06-17 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Characterization, Crystallization and Three- Dimensional Structures of Formyltetrahydrofolate Synthetase (Fthfs) from the Syntrophic Acetate Oxidising Bacterium Tepidanaerobacter Acetatoxydans Re1
To be Published
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1DVG
 | | CRYSTAL STRUCTURE OF RAT HEME OXYGENASE-1 IN COMPLEX WITH HEME; SELELENO-METHIONINE DERIVATIVE, MUTATED AT M51T,M93L,M155L,M191L. | | Descriptor: | HEME OXYGENASE-1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sugishima, M, Omata, Y, Kakuta, Y, Sakamoto, H, Noguchi, M, Fukuyama, K. | | Deposit date: | 2000-01-20 | | Release date: | 2000-04-12 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of rat heme oxygenase-1 in complex with heme.
FEBS Lett., 471, 2000
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6B09
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4YFV
 | | X-ray structure of the 4-N-formyltransferase VioF from Providencia alcalifaciens O30 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, VioF | | Authors: | Genthe, N.A, Thoden, J.B, Benning, M.M, Holden, H.M. | | Deposit date: | 2015-02-25 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Molecular structure of an N-formyltransferase from Providencia alcalifaciens O30.
Protein Sci., 24, 2015
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4YFY
 | | X-ray structure of the Viof N-formyltransferase from Providencia alcalifaciens O30 in complex with THF and TDP-Qui4N | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, ... | | Authors: | Genthe, N.A, Thoden, J.B, Benning, M.M, Holden, H.M. | | Deposit date: | 2015-02-25 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular structure of an N-formyltransferase from Providencia alcalifaciens O30.
Protein Sci., 24, 2015
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4OYK
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5XI5
 | | Crystal structure of T2R-TTL-PO5 complex | | Descriptor: | (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Chu, Y, Wang, Y, Yang, J, Li, W. | | Deposit date: | 2017-04-26 | | Release date: | 2017-10-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Synthesis, biological evaluation and X-ray structure of anti-microtubule agents
To Be Published
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8V2N
 | | Human SIRT3 co-crystallized with ligands, including p53-AMC peptide and Carba-NAD | | Descriptor: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, NAD-dependent protein deacetylase sirtuin-3, ... | | Authors: | Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T. | | Deposit date: | 2023-11-23 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
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5XLT
 | | The crystal structure of tubulin in complex with 4'-demethylepipodophyllotoxin | | Descriptor: | (5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Yu, Y, Chen, Q. | | Deposit date: | 2017-05-11 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.813 Å) | | Cite: | Structure of 4'-demethylepipodophyllotoxin in complex with tubulin provides a rationale for drug design
Biochem. Biophys. Res. Commun., 493, 2017
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5XAG
 | | Crystal structure of tubulin-stathmin-TTL-Compound Z2 complex | | Descriptor: | (3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Zhang, H, Luo, C, Wang, Y. | | Deposit date: | 2017-03-12 | | Release date: | 2018-01-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Design, synthesis, biological evaluation and cocrystal structures with tubulin of chiral beta-lactam bridged combretastatin A-4 analogues as potent antitumor agents
Eur J Med Chem, 144, 2017
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7N2A
 | | human PXR LBD bound to compound 2 | | Descriptor: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | | Authors: | Williams, S.P, Wisely, G.B, Ramanjulu, J.M. | | Deposit date: | 2021-05-28 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
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1OS0
 | | Thermolysin with an alpha-amino phosphinic inhibitor | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine, ... | | Authors: | Selkti, M, Tomas, A, Prange, T. | | Deposit date: | 2003-03-18 | | Release date: | 2003-03-25 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Interactions of a new alpha-aminophosphinic derivative inside the active site of TLN (thermolysin): a model for zinc-metalloendopeptidase inhibition.
Acta Crystallogr.,Sect.D, 59, 2003
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2J8N
 | | Structure of P. aeruginosa acetyltransferase PA4866 solved at room temperature | | Descriptor: | ACETYLTRANSFERASE PA4866 FROM P. AERUGINOSA | | Authors: | Davies, A.M, Tata, R, Beavil, R.L, Sutton, B.J, Brown, P.R. | | Deposit date: | 2006-10-26 | | Release date: | 2007-02-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | l-Methionine sulfoximine, but not phosphinothricin, is a substrate for an acetyltransferase (gene PA4866) from Pseudomonas aeruginosa: structural and functional studies.
Biochemistry, 46, 2007
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5TV6
 | | A. aeolicus BioW with pimelate | | Descriptor: | 6-carboxyhexanoate--CoA ligase, PIMELIC ACID | | Authors: | Estrada, P, Manandhar, M, Dong, S.-H, Deveryshetty, J, Agarwal, V, Cronan, J.E, Nair, S.K. | | Deposit date: | 2016-11-08 | | Release date: | 2016-12-07 | | Last modified: | 2017-05-31 | | Method: | X-RAY DIFFRACTION (2.456 Å) | | Cite: | The pimeloyl-CoA synthetase BioW defines a new fold for adenylate-forming enzymes.
Nat. Chem. Biol., 13, 2017
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1DJY
 | | PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C-DELTA1 FROM RAT COMPLEXED WITH INOSITOL-2,4,5-TRISPHOSPHATE | | Descriptor: | ACETATE ION, CALCIUM ION, D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE, ... | | Authors: | Essen, L.-O, Perisic, O, Williams, R.L. | | Deposit date: | 1996-08-24 | | Release date: | 1997-07-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural mapping of the catalytic mechanism for a mammalian phosphoinositide-specific phospholipase C.
Biochemistry, 36, 1997
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1E2I
 | | The nucleoside binding site of Herpes simplex type 1 thymidine kinase analyzed by X-ray crystallography | | Descriptor: | 9-HYDROXYPROPYLADENINE, R-ISOMER, S-ISOMER, ... | | Authors: | Vogt, J, Scapozza, L, Schulz, G.E. | | Deposit date: | 2000-05-23 | | Release date: | 2000-11-06 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Nucleoside Binding Site of Herpes Simplex Type 1 Thymidine Kinase Analyzed by X-Ray Crystallography
Proteins, 41, 2000
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1E2H
 | | The nucleoside binding site of Herpes simplex type 1 thymidine kinase analyzed by X-ray crystallography | | Descriptor: | SULFATE ION, THYMIDINE KINASE | | Authors: | Vogt, J, Scapozza, L, Schulz, G.E. | | Deposit date: | 2000-05-23 | | Release date: | 2000-11-06 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Nucleoside Binding Site of Herpes Simplex Type 1 Thymidine Kinase Analyzed by X-Ray Crystallography
Proteins: Struct.,Funct., Genet., 41, 2000
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