5POO
 
 | | PanDDA analysis group deposition -- Crystal Structure of BRD1 in complex with N10966a | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-acetylpiperazin-1-yl)pyridine-3-carbonitrile, Bromodomain-containing protein 1, ... | | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2017-02-07 | | Release date: | 2017-03-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
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1HP5
 | | STREPTOMYCES PLICATUS BETA-N-ACETYLHEXOSAMINIDASE COMPLEXED WITH INTERMEDIATE ANALOUGE NAG-THIAZOLINE | | Descriptor: | 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, BETA-N-ACETYLHEXOSAMINIDASE, CHLORIDE ION, ... | | Authors: | Mark, B.L. | | Deposit date: | 2000-12-12 | | Release date: | 2001-04-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic evidence for substrate-assisted catalysis in a bacterial beta-hexosaminidase.
J.Biol.Chem., 276, 2001
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2AV7
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5ZG2
 | | Crystal structure of the GluA2o LBD in complex with ZK200775 and Compound-2 | | Descriptor: | 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide, ACETATE ION, GLYCEROL, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-03-07 | | Release date: | 2019-01-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window.
Neuropsychopharmacology, 44, 2019
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1HVR
 | | RATIONAL DESIGN OF POTENT, BIOAVAILABLE, NONPEPTIDE CYCLIC UREAS AS HIV PROTEASE INHIBITORS | | Descriptor: | HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE | | Authors: | Chang, C.-H. | | Deposit date: | 1994-02-14 | | Release date: | 1995-01-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors.
Science, 263, 1994
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3MUI
 | | Enzyme-Substrate interactions of IXT6, the intracellular xylanase of G. stearothermophilus. | | Descriptor: | GLYCEROL, SODIUM ION, Xylanase, ... | | Authors: | Solomon, V, Zolotnitsky, G, Alhadeff, R, Shoham, Y, Shoham, G. | | Deposit date: | 2010-05-03 | | Release date: | 2011-06-01 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Enzyme-Substrate interactions of IXT6, the intracellular xylanase of G. stearothermophilus.
To be Published
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1HX1
 | | CRYSTAL STRUCTURE OF A BAG DOMAIN IN COMPLEX WITH THE HSC70 ATPASE DOMAIN | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG family molecular chaperone regulator 1, Heat shock 70 kDa protein 8 | | Authors: | Sondermann, H, Scheufler, C, Moarefi, I. | | Deposit date: | 2001-01-11 | | Release date: | 2001-03-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of a Bag/Hsc70 complex: convergent functional evolution of Hsp70 nucleotide exchange factors.
Science, 291, 2001
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6JG7
 | | Crystal structure of barley exohydrolaseI W286F in complex with methyl 2-thio-beta-sophoroside | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, GLYCEROL, ... | | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | | Deposit date: | 2019-02-13 | | Release date: | 2020-08-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Nat Commun, 13, 2022
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2ZJI
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4QEV
 | | Crystal structure of BRD2(BD2) mutant with ligand ME bound (METHYL (2R)- 2-[(4S)-6-(4-CHLOROPHENYL)-8-METHOXY-1-METHYL-4H-[1,2,4]TRIAZOLO[4,3-A][1, 4]BENZODIAZEPIN-4-YL]PROPANOATE) | | Descriptor: | Bromodomain-containing protein 2, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Tallant, C, Baud, M, Lin-Shiao, E, Chirgadze, D.Y, Ciulli, A. | | Deposit date: | 2014-05-19 | | Release date: | 2014-10-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Chemical biology. A bump-and-hole approach to engineer controlled selectivity of BET bromodomain chemical probes.
Science, 346, 2014
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3RN2
 | | Structural Basis of Cytosolic DNA Recognition by Innate Immune Receptors | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*CP*AP*TP*CP*AP*AP*AP*GP*AP*TP*CP*TP*TP*TP*GP*AP*TP*GP*G)-3'), Interferon-inducible protein AIM2 | | Authors: | Jin, T.C, Xiao, T. | | Deposit date: | 2011-04-21 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structures of the HIN Domain:DNA Complexes Reveal Ligand Binding and Activation Mechanisms of the AIM2 Inflammasome and IFI16 Receptor.
Immunity, 36, 2012
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5UX4
 | | Crystal Structure of Rat Cathepsin D with (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro- 7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3- c]pyridine-5,4'-[1,3]oxazol]-2'-amine | | Descriptor: | (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Sickmier, A. | | Deposit date: | 2017-02-22 | | Release date: | 2018-06-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.805 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
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2ZM7
 | | Structure of 6-Aminohexanoate-dimer Hydrolase, S112A/G181D Mutant Complexed with 6-Aminohexanoate-dimer | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-AMINOHEXANOIC ACID, 6-aminohexanoate-dimer hydrolase, ... | | Authors: | Ohki, T, Shibata, N, Higuchi, Y, Kawashima, Y, Takeo, M, Kato, D, Negoro, S. | | Deposit date: | 2008-04-14 | | Release date: | 2009-04-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular design of a nylon-6 byproduct-degrading enzyme from a carboxylesterase with a beta-lactamase fold
Febs J., 276, 2009
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4BCQ
 | | Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor | | Descriptor: | 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. | | Deposit date: | 2012-10-02 | | Release date: | 2013-01-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity.
J.Med.Chem., 56, 2013
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4QFS
 | | Structure of AMPK in complex with Br2-A769662core activator and STAUROSPORINE inhibitor | | Descriptor: | 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2014-05-21 | | Release date: | 2014-08-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
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1VA4
 | | Pseudomonas fluorescens aryl esterase | | Descriptor: | Arylesterase, GLYCEROL | | Authors: | Cheeseman, J.D, Tocilj, A, Park, S, Schrag, J.D, Kazlauskas, R.J. | | Deposit date: | 2004-02-11 | | Release date: | 2004-07-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Structure of an aryl esterase from Pseudomonas fluorescens.
Acta Crystallogr.,Sect.D, 60, 2004
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1HY7
 | | A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 | | Descriptor: | CALCIUM ION, R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID, STROMELYSIN-1, ... | | Authors: | Natchus, M.G, Bookland, R.G, Laufersweiler, M.J, Pikul, S, Almstead, N.G, De, B, Janusz, M.J, Hsieh, L.C, Gu, F, Pokross, M.E, Patel, V.S, Garver, S.M, Peng, S.X, Branch, T.M, King, S.L, Baker, T.R, Foltz, D.J, Mieling, G.E. | | Deposit date: | 2001-01-18 | | Release date: | 2002-01-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of new carboxylic acid-based MMP inhibitors derived from functionalized propargylglycines.
J.Med.Chem., 44, 2001
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2NUN
 | | The structure of the type III effector AvrB complexed with ADP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ADENOSINE-5'-DIPHOSPHATE, Avirulence B protein | | Authors: | Singer, A.U, Desveaux, D, Wu, A.J, McNulty, B, Dangl, J.L, Sondek, J. | | Deposit date: | 2006-11-09 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Type III Effector Activation via Nucleotide Binding, Phosphorylation, and Host Target Interaction.
Plos Pathog., 3, 2007
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1LZB
 | | DISSECTION OF PROTEIN-CARBOHYDRATE INTERACTIONS IN MUTANT HEN EGG-WHITE LYSOZYME COMPLEXES AND THEIR HYDROLYTIC ACTIVITY | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HEN EGG WHITE LYSOZYME | | Authors: | Maenaka, K, Matsushima, M, Song, H, Watanabe, K, Kumagai, I. | | Deposit date: | 1995-02-10 | | Release date: | 1995-05-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Dissection of protein-carbohydrate interactions in mutant hen egg-white lysozyme complexes and their hydrolytic activity.
J.Mol.Biol., 247, 1995
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2NV1
 | | Structure of the synthase subunit Pdx1 (YaaD) of PLP synthase from Bacillus subtilis | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Strohmeier, M, Tews, I, Sinning, I. | | Deposit date: | 2006-11-10 | | Release date: | 2006-12-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure of a bacterial pyridoxal 5'-phosphate synthase complex
Proc.Natl.Acad.Sci.Usa, 103, 2006
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1V4S
 | | Crystal structure of human glucokinase | | Descriptor: | 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE, SODIUM ION, alpha-D-glucopyranose, ... | | Authors: | Kamata, K, Mitsuya, M, Nishimura, T, Eiki, J, Nagata, Y. | | Deposit date: | 2003-11-19 | | Release date: | 2004-03-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for allosteric regulation of the monomeric allosteric enzyme human glucokinase
Structure, 12, 2004
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6JGS
 | | Crystal structure of barley exohydrolaseI W434Y mutant in complex with 4I,4III,4V-S-trithiocellohexaose. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | | Deposit date: | 2019-02-14 | | Release date: | 2020-08-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Nat Commun, 13, 2022
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2OJX
 | | Molecular and structural basis of polo-like kinase 1 substrate recognition: Implications in centrosomal localization | | Descriptor: | Serine/threonine-protein kinase PLK1, Synthetic peptide | | Authors: | Garcia-Alvarez, B, de Carcer, G, Ibanez, S, Bragado-Nilsson, E, Montoya, G. | | Deposit date: | 2007-01-15 | | Release date: | 2007-02-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Molecular and structural basis of polo-like kinase 1 substrate recognition: Implications in centrosomal localization.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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7K5I
 | | SARS-COV-2 nsp1 in complex with human 40S ribosome | | Descriptor: | 40S ribosomal protein S10, 40S ribosomal protein S11, 40S ribosomal protein S12, ... | | Authors: | Wang, L, Shi, M, Wu, H. | | Deposit date: | 2020-09-16 | | Release date: | 2020-10-14 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | SARS-CoV-2 Nsp1 suppresses host but not viral translation through a bipartite mechanism.
Biorxiv, 2020
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2OHQ
 | | X-ray crystal structure of beta secretase complexed with compound 4 | | Descriptor: | 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Patel, S. | | Deposit date: | 2007-01-10 | | Release date: | 2007-03-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase.
J.Med.Chem., 50, 2007
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