2FZB
 
 | | Human Aldose Reductase complexed with four tolrestat molecules at 1.5 A resolution. | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT, aldose reductase | | Authors: | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | | Deposit date: | 2006-02-09 | | Release date: | 2006-10-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
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5DHJ
 | | PIM1 in complex with Cpd4 (3-methyl-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine) | | Descriptor: | 3-methyl-5-(pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridine, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | | Authors: | Murray, J.M, Wallweber, H. | | Deposit date: | 2015-08-31 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.457 Å) | | Cite: | Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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8SM9
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8SEH
 | | PHF Tau from Down Syndrome | | Descriptor: | Microtubule-associated protein tau | | Authors: | Hoq, M.R, Bharath, S.R, Jiang, W, Vago, F.S. | | Deposit date: | 2023-04-10 | | Release date: | 2024-04-03 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM structures of amyloid-beta and tau filaments in Down syndrome.
Nat.Struct.Mol.Biol., 31, 2024
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2FZ8
 | | Human Aldose reductase complexed with inhibitor zopolrestat at 1.48 A(1 day soaking). | | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | | Authors: | Steuber, H, Zentgraf, M, Gerlach, C, Sotriffer, C.A, Heine, A, Klebe, G. | | Deposit date: | 2006-02-09 | | Release date: | 2006-10-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Expect the Unexpected or Caveat for Drug Designers: Multiple Structure Determinations Using Aldose Reductase Crystals Treated under Varying Soaking and Co-crystallisation Conditions.
J.Mol.Biol., 363, 2006
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2FZS
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5DHS
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor | | Descriptor: | 5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine, CITRIC ACID, GLYCEROL, ... | | Authors: | Gelin, M, Paoletti, J, Assairi, L, Huteau, V, Pochet, S, Labesse, G. | | Deposit date: | 2015-08-31 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | 8-Thioalkyl-adenosine derivatives inhibit Listeria monocytogenes NAD kinase through a novel binding mode.
Eur.J.Med.Chem., 124, 2016
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5D8S
 | | 2.55A resolution structure of BfrB (E85A) from Pseudomonas aeruginosa | | Descriptor: | Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M. | | Deposit date: | 2015-08-17 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
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2FZJ
 | | New Insights into DHFR Interactions: Analysis of Pneumocystis carinii and Mouse DHFR Complexes with NADPH and Two Highly Potent Trimethoprim Derivatives | | Descriptor: | 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Cody, V, Pace, J, Chisum, K, Rosowsky, A. | | Deposit date: | 2006-02-09 | | Release date: | 2006-12-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | New insights into DHFR interactions: analysis of Pneumocystis carinii and mouse DHFR complexes with NADPH and two highly potent 5-(omega-carboxy(alkyloxy) trimethoprim derivatives reveals conformational correlations with activity and novel parallel ring stacking interactions.
Proteins, 65, 2006
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8SOE
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8RQB
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2FZU
 | | Reduced enolate chromophore intermediate for GFP variant | | Descriptor: | 1,2-ETHANEDIOL, Green fluorescent protein, MAGNESIUM ION | | Authors: | Barondeau, D.P, Tainer, J.A, Getzoff, E.D. | | Deposit date: | 2006-02-10 | | Release date: | 2006-03-14 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structural evidence for an enolate intermediate in GFP fluorophore biosynthesis.
J.Am.Chem.Soc., 128, 2006
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8SF1
 | | Carbonic anhydrase II XFEL radiation damage RT | | Descriptor: | Carbonic anhydrase 2, ZINC ION | | Authors: | Combs, J.E, Mckenna, R. | | Deposit date: | 2023-04-10 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | XFEL structure of carbonic anhydrase II: a comparative study of XFEL, NMR, X-ray and neutron structures.
Acta Crystallogr D Struct Biol, 80, 2024
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8RUF
 | | Crystal structure of Rhizobium etli L-asparaginase ReAV D187A mutant | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Pokrywka, K, Grzechowiak, M, Sliwiak, J, Worsztynowicz, P, Loch, J.I, Ruszkowski, M, Gilski, M, Jaskolski, M. | | Deposit date: | 2024-01-30 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Probing the active site of Class 3 L-asparaginase by mutagenesis. I. Tinkering with the zinc coordination site of ReAV.
Front Chem, 12, 2024
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5DIG
 | | Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a trifluoromethyl-substituted A-CD ring estrogen derivative (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol | | Descriptor: | (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-09-01 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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5CTY
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | | Deposit date: | 2015-07-24 | | Release date: | 2016-02-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB.
Bioorg.Med.Chem.Lett., 26, 2016
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8S5L
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8SO5
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5DIV
 | | The Fk1 domain of FKBP51 in complex with the new synthetic ligand (S)-N-(1-carbamoylcyclopentyl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide | | Descriptor: | (2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Gaali, S, Feng, X, Sippel, C, Bracher, A, Hausch, F. | | Deposit date: | 2015-09-01 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Rapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
J.Med.Chem., 59, 2016
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3UGW
 | | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with Deoxycytidine at 1.87 A Resolution | | Descriptor: | 2'-DEOXYCYTIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shukla, P.K, Gautam, L, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2011-11-03 | | Release date: | 2011-11-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with Deoxycytidine at 1.87 A Resolution
To be Published
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5CUA
 | | Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 1-Acetyl-4-(4-hydroxyphenyl)piperazine (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Bradley, A, Pearce, N, Krojer, T, Ng, J, Talon, R, Vollmar, M, Jose, B, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-07-24 | | Release date: | 2015-09-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of the second bromodomain of bromodomain adjancent to zinc finger domain protein 2B (BAZ2B) in complex with 1-Acetyl-4-(4-hydroxyphenyl)piperazine (SGC - Diamond I04-1 fragment screening)
To be published
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3UHA
 | | Crystal Structure of Saccharopine Dehydrogenase from Saccharomyces cervisiae complexed with NAD. | | Descriptor: | CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Saccharopine dehydrogenase [NAD+, ... | | Authors: | Cook, P.F, Kumar, V.P, Thomas, L.M, West, A.H, Bobyk, K.D. | | Deposit date: | 2011-11-03 | | Release date: | 2012-02-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Evidence in Support of Lysine 77 and Histidine 96 as Acid-Base Catalytic Residues in Saccharopine Dehydrogenase from Saccharomyces cerevisiae.
Biochemistry, 51, 2012
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5KCZ
 | | horse liver S48T alcohol dehydrogenase complexed with NAD and trifluoroethanol | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), ... | | Authors: | Plapp, B.V. | | Deposit date: | 2016-06-07 | | Release date: | 2016-06-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Inversion of substrate stereoselectivity of horse liver alcohol dehydrogenase by substitutions of Ser-48 and Phe-93.
Chem. Biol. Interact., 276, 2017
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5CVR
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2G1K
 | | Crystal structure of Mycobacterium tuberculosis shikimate kinase in complex with shikimate at 1.75 angstrom resolution | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, CHLORIDE ION, SULFATE ION, ... | | Authors: | Gan, J, Gu, Y, Li, Y, Yan, H, Ji, X. | | Deposit date: | 2006-02-14 | | Release date: | 2006-07-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of Mycobacterium tuberculosis Shikimate Kinase in Complex with Shikimic Acid and an ATP Analogue.
Biochemistry, 45, 2006
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