2X61
 
 | | Crystal structure of the sialyltransferase CST-II in complex with trisaccharide acceptor and CMP | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Lee, H.J, Lairson, L.L, Rich, J.R, Wakarchuk, W.W, Withers, S.G, Strynadka, N.C.J. | | Deposit date: | 2010-02-16 | | Release date: | 2011-03-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and Kinetic Analysis of Substrate Binding to the Sialyltransferase Cst-II from Campylobacter Jejuni.
J.Biol.Chem., 286, 2011
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3I80
 | | Protein Tyrosine Phosphatase 1B - Transition state analog for the second catalytic step | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1, ... | | Authors: | Brandao, T.A.S, Johnson, S.J, Hengge, A.C. | | Deposit date: | 2009-07-09 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Insights into the reaction of protein-tyrosine phosphatase 1B: crystal structures for transition state analogs of both catalytic steps.
J.Biol.Chem., 285, 2010
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4H0Y
 | | Crystal structure of NAD+-Ia(E380S)-actin complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | | Deposit date: | 2012-09-10 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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5TRI
 | | CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid | | Descriptor: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid, NS5B RNA-DEPENDENT RNA POLYMERASE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2016-10-26 | | Release date: | 2016-11-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.
Bioorg. Med. Chem. Lett., 27, 2017
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3IE9
 | | Structure of oxidized M98L mutant of amicyanin | | Descriptor: | ACETATE ION, Amicyanin, CHLORIDE ION, ... | | Authors: | Sukumar, N, Davidson, V.L. | | Deposit date: | 2009-07-22 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Defining the role of the axial ligand of the type 1 copper site in amicyanin by replacement of methionine with leucine.
Biochemistry, 48, 2009
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4LJ3
 | | Crystal structure of the EAL domain of c-di-GMP specific phosphodiesterase YahA in complex with substrate c-di-GMP and Ca++ | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, Cyclic di-GMP phosphodiesterase YahA, ... | | Authors: | Sundriyal, A, Schirmer, T. | | Deposit date: | 2013-07-04 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inherent Regulation of EAL Domain-catalyzed Hydrolysis of Second Messenger Cyclic di-GMP.
J.Biol.Chem., 289, 2014
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3MG7
 | | Structure of yeast 20S open-gate proteasome with Compound 8 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(benzyloxy)-N-[(1S,2R)-2-hydroxy-1-({(1S)-1-[(2-methylbenzyl)carbamoyl]-3-phenylpropyl}carbamoyl)propyl]benzamide, MAGNESIUM ION, ... | | Authors: | Sintchak, M.D. | | Deposit date: | 2010-04-05 | | Release date: | 2011-05-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Characterization of a new series of non-covalent proteasome inhibitors with exquisite potency and selectivity for the 20S beta5-subunit.
Biochem.J., 430, 2010
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4DAJ
 | | Structure of the M3 Muscarinic Acetylcholine Receptor | | Descriptor: | (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane, Muscarinic acetylcholine receptor M3, Lysozyme, ... | | Authors: | Kruse, A.C, Hu, J, Pan, A.C, Arlow, D.H, Rosenbaum, D.M, Rosemond, E, Green, H.F, Liu, T, Chae, P.S, Dror, R.O, Shaw, D.E, Weis, W.I, Wess, J, Kobilka, B. | | Deposit date: | 2012-01-12 | | Release date: | 2012-02-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structure and dynamics of the M3 muscarinic acetylcholine receptor.
Nature, 482, 2012
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1ZTJ
 | | Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Benzylamino-2-methylsulfanyl-6-oxo-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide | | Descriptor: | 2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE, BICARBONATE ION, Coagulation factor XI, ... | | Authors: | Nagafuji, P, Jin, L, Rynkiewicz, M, Quinn, J, Bibbins, F, Meyers, H, Babine, R.E, Strickler, J.E, Abdel-Meguid, S.S. | | Deposit date: | 2005-05-27 | | Release date: | 2006-05-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pyrimidinone Inhibitors of a Thrombolytic Protease
To be Published
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1WSO
 | | The solution structures of human Orexin-A | | Descriptor: | Orexin-A | | Authors: | Ikegami, T, Takai, T. | | Deposit date: | 2004-11-08 | | Release date: | 2004-11-30 | | Last modified: | 2024-10-23 | | Method: | SOLUTION NMR | | Cite: | Orexin-A is composed of a highly conserved C-terminal and a specific, hydrophilic N-terminal region, revealing the structural basis of specific recognition by the orexin-1 receptor
J.Pept.Sci., 12, 2006
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1RU1
 | | CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI HPPK(V83G/DEL84-89) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN AT 1.40 ANGSTROM RESOLUTION (MONOCLINIC FORM) | | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, CHLORIDE ION, ... | | Authors: | Blaszczyk, J, Ji, X. | | Deposit date: | 2003-12-10 | | Release date: | 2004-02-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Essential Roles of a Dynamic Loop in the Catalysis of 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase.
Biochemistry, 43, 2004
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5CWA
 | | Structure of Anthranilate Synthase Component I (TrpE) from Mycobacterium tuberculosis with inhibitor bound | | Descriptor: | 3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid, Anthranilate synthase component 1, GLYCEROL, ... | | Authors: | Johnston, J.M, Bashiri, G, Evans, G.L, Lott, J.S, Baker, E.N. | | Deposit date: | 2015-07-28 | | Release date: | 2015-08-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure and inhibition of subunit I of the anthranilate synthase complex of Mycobacterium tuberculosis and expression of the active complex.
Acta Crystallogr.,Sect.D, 71, 2015
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1WM1
 | | Crystal Structure of Prolyl Aminopeptidase, Complex with Pro-TBODA | | Descriptor: | (5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)[(2R)-PYRROLIDIN-2-YL]METHANONE, Proline iminopeptidase | | Authors: | Nakajima, Y, Inoue, T, Ito, K, Tozaka, T, Hatakeyama, S, Tanaka, N, Nakamura, K.T, Yoshimoto, T. | | Deposit date: | 2004-07-01 | | Release date: | 2004-07-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Novel inhibitor for prolyl aminopeptidase from Serratia marcescens and studies on the mechanism of substrate recognition of the enzyme using the inhibitor
ARCH.BIOCHEM.BIOPHYS., 416, 2003
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5QF1
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000272b | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-hydroxyethyl)benzonitrile, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.844 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFK
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000509a | | Descriptor: | (2S,5S,6R)-7-methyl-2,3,4,5,6,7-hexahydro-1H-2,6-methanoazocino[5,4-b]indol-5-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.594 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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1WMU
 | | Crystal Structure of Hemoglobin D from the Aldabra Giant Tortoise, Geochelone gigantea, at 1.65 A resolution | | Descriptor: | Hemoglobin A and D beta chain, Hemoglobin D alpha chain, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kuwada, T, Hasegawa, T, Satoh, I, Ishikawa, K, Shishikura, F. | | Deposit date: | 2004-07-21 | | Release date: | 2004-08-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structure of Hemoglobin D from the Aldabra Giant Tortoise, Geochelone gigantea, at 1.65 A resolution
To be Published
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5QG2
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000275a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3,4,5-trimethoxybenzoic acid, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.122 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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3IGB
 | | Bace-1 with Compound 3 | | Descriptor: | 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-07-27 | | Release date: | 2009-11-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.238 Å) | | Cite: | Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
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4DHK
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2CCK
 | | CRYSTAL STRUCTURE OF UNLIGANDED S. AUREUS THYMIDYLATE KINASE | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, THYMIDYLATE KINASE | | Authors: | Kotaka, M, Dhaliwal, B, Ren, J, Nichols, C.E, Angell, R, Lockyer, M, Hawkins, A.R, Stammers, D.K. | | Deposit date: | 2006-01-16 | | Release date: | 2006-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structures of S. Aureus Thymidylate Kinase Reveal an Atypical Active Site Configuration and an Intermediate Conformational State Upon Substrate Binding
Protein Sci., 15, 2006
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4HGE
 | | JAK2 kinase (JH1 domain) in complex with compound 8 | | Descriptor: | N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2012-10-08 | | Release date: | 2012-10-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors.
J.Med.Chem., 55, 2012
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1QGE
 | | NEW CRYSTAL FORM OF PSEUDOMONAS GLUMAE (FORMERLY CHROMOBACTERIUM VISCOSUM ATCC 6918) LIPASE | | Descriptor: | CALCIUM ION, PROTEIN (TRIACYLGLYCEROL HYDROLASE) | | Authors: | Lang, D.A, Stadler, P, Kovacs, A, Paltauf, F, Dijkstra, B.W. | | Deposit date: | 1999-04-27 | | Release date: | 1999-05-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and Kinetic Investigations of Enantiomeric Binding Mode of Subclass I Lipases from the Family of Pseudomonadaceae
To be Published
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1WB0
 | | specificity and affinity of natural product cyclopentapeptide inhibitor Argifin against human chitinase | | Descriptor: | ARGIFIN, CHITOTRIOSIDASE 1, GLYCEROL, ... | | Authors: | Rao, F.V, Houston, D.R, Boot, R.G, Aerts, J.M.F.G, Hodkinson, M, Adams, D.J, Shiomi, K, Omura, S, Van Aalten, D.M.F. | | Deposit date: | 2004-10-29 | | Release date: | 2005-01-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Specificity and Affinity of Natural Product Cyclopentapeptide Inhibitors Against Aspergillus Fumigatus, Human and Bacterial Chitinases
Chem.Biol., 12, 2005
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4DMO
 | | Crystal structure of the (BACCR)NAT3 arylamine N-acetyltransferase from Bacillus cereus reveals a unique Cys-His-Glu catalytic triad | | Descriptor: | 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate, N-hydroxyarylamine O-acetyltransferase | | Authors: | Kubiak, X, Li de la Sierra-Gallay, I, Haouz, A, Weber, P, Rodrigues-Lima, F. | | Deposit date: | 2012-02-08 | | Release date: | 2013-06-26 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structural and Biochemical Characterization of an Active Arylamine N-Acetyltransferase Possessing a Non-canonical Cys-His-Glu Catalytic Triad.
J.Biol.Chem., 288, 2013
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6I23
 | | Flavin Analogue Sheds Light on Light-Oxygen-Voltage Domain Mechanism | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Rizkallah, P.J, Kalvaitis, M.E, Allemann, R.K, Mart, R.J, Johnson, L.A. | | Deposit date: | 2018-10-31 | | Release date: | 2019-05-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Noncanonical Chromophore Reveals Structural Rearrangements of the Light-Oxygen-Voltage Domain upon Photoactivation.
Biochemistry, 58, 2019
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