6FGR
 
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4FJP
 | | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with Naproxen at 1.68 A Resolution | | Descriptor: | (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 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: | 2012-06-12 | | Release date: | 2012-06-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystal Structure of C-lobe of Bovine lactoferrin Complexed with Naproxen at 1.68 A Resolution
To be Published
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6F8E
 | | PH domain from TgAPH | | Descriptor: | Pleckstrin homology domain | | Authors: | Darvill, N, Liu, B, Matthews, S, Soldati-Favre, D, Rouse, S, Benjamin, S, Blake, T, Dubois, D.J, Hammoudi, P.M, Pino, P. | | Deposit date: | 2017-12-13 | | Release date: | 2019-01-30 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Structural Basis of Phosphatidic Acid Sensing by APH in Apicomplexan Parasites.
Structure, 26, 2018
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5KBF
 | | cAMP bound PfPKA-R (141-441) | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, CAMP-dependent protein kinase regulatory subunit, putative | | Authors: | Littler, D.R, Gilson, P.R, Crabb, B.S, Rossjohn, J.J. | | Deposit date: | 2016-06-03 | | Release date: | 2016-10-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Disrupting the Allosteric Interaction between the Plasmodium falciparum cAMP-dependent Kinase and Its Regulatory Subunit.
J. Biol. Chem., 291, 2016
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8DGL
 | | Crystal Structure of the RdfS Excisionase | | Descriptor: | CHLORIDE ION, GLYCEROL, Recombination Directionality Factor RdfS | | Authors: | Verdonk, C.J, Ramsay, J.P, Marshall, A.C, Bond, C.S. | | Deposit date: | 2022-06-24 | | Release date: | 2022-10-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystallographic and X-ray scattering study of RdfS, a recombination directionality factor from an integrative and conjugative element.
Acta Crystallogr D Struct Biol, 78, 2022
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4DK5
 | | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | | Descriptor: | 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases.
J.Med.Chem., 55, 2012
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2WF2
 | | Human BACE-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)amino)-1-(phenylmethyl)propyl)-1-methyl-3,4,7, 8-tetrahydro-1H,6H-(1,2,5)thiadiazepino(5,4,3-de)quinoxaline-10- carboxamide 2,2-dioxide | | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE | | Authors: | Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-19 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Second Generation of Bace-1 Inhibitors Part 2: Optimisation of the Non-Prime Side Substituent.
Bioorg.Med.Chem.Lett., 19, 2009
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1UCY
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2WDO
 | | Crystal structure of the S. coelicolor AcpS in complex with acetyl- CoA at 1.5 A | | Descriptor: | ACETYL COENZYME *A, COENZYME A, GLYCEROL, ... | | Authors: | Dall'Aglio, P, Arthur, C, Crump, M.P, Crosby, J, Hadfield, A.T. | | Deposit date: | 2009-03-25 | | Release date: | 2010-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Analysis of Streptomyces Coelicolor Phosphopantetheinyl Transferase, Acps, Reveals the Basis for Relaxed Substrate Specificity.
Biochemistry, 50, 2011
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5OD2
 | | Crystal structure of ADP-dependent glucokinase from Methanocaldococcus jannaschii | | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, Bifunctional ADP-specific glucokinase/phosphofructokinase, MAGNESIUM ION, ... | | Authors: | Wisniewska, M, Tokarz, P, Grudnik, P. | | Deposit date: | 2017-07-04 | | Release date: | 2018-01-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal structure of ADP-dependent glucokinase from Methanocaldococcus jannaschii in complex with 5-iodotubercidin reveals phosphoryl transfer mechanism.
Protein Sci., 27, 2018
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4OXN
 | | Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA | | Descriptor: | 3,6,9,12,15-pentaoxaoctadecan-17-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium, ... | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-02-05 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2926 Å) | | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
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6EVC
 | | Structure of E282Q A. niger Fdc1 in complex with pentafluoro-cinnamic acid | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Bailey, S.S, David, L, Payne, K.A.P. | | Deposit date: | 2017-11-01 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis.
J. Biol. Chem., 293, 2018
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6EW3
 | | Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F | | Descriptor: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Collins, P.M, Brem, J, McDonough, M.A, van Berkel, S.S, von Delft, F, Schofield, C.J. | | Deposit date: | 2017-11-03 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases.
Bioorg. Med. Chem., 26, 2018
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6EWK
 | | T. californica AChE in complex with a 3-hydroxy-2-pyridine aldoxime. | | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | de la Mora, E, Weik, M, Braiki, A, Mougeot, R, Jean, L, Renard, P.I. | | Deposit date: | 2017-11-04 | | Release date: | 2018-11-14 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration.
Chemistry, 24, 2018
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2WF0
 | | Human BACE-1 in complex with 4-ethyl-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-8-(2-oxo-1-pyrrolidinyl)-6-quinolinecarboxamide | | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[3-(TRIFLUOROMETHYL)BENZYL]AMINO}PROPYL]-4-ETHYL-8-(2-OXOPYRROLIDIN-1-YL)QUINOLINE-6-CARBOXAMIDE | | Authors: | Charrier, N, Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hubbard, J, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-19 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Second Generation of Bace-1 Inhibitors. Part 1: The Need for Improved Pharmacokinetics.
Bioorg.Med.Chem.Lett., 19, 2009
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3UPE
 | | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | | Descriptor: | 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic acid, CALCIUM ION, Cationic trypsin, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2011-11-18 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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5D4K
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3J8B
 | | Model of the human eIF3 PCI-MPN octamer docked into the 43S-HCV IRES EM map | | Descriptor: | Eukaryotic translation initiation factor 3 subunit A, Eukaryotic translation initiation factor 3 subunit C, Eukaryotic translation initiation factor 3 subunit E, ... | | Authors: | Erzberger, J.P, Ban, N. | | Deposit date: | 2014-10-08 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (9.3 Å) | | Cite: | Molecular Architecture of the 40SeIF1eIF3 Translation Initiation Complex.
Cell(Cambridge,Mass.), 158, 2014
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2W4O
 | | Crystal structure of Human CAMK4 in complex with 4-Amino(sulfamoyl- phenylamino)-triazole-carbothioic acid (2,6-difluoro-phenyl)-amide) | | Descriptor: | 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE IV | | Authors: | Muniz, J.R.C, Rellos, P, Gileadi, O, Fedorov, O, Filippakopoulos, P, Salah, E, Pike, A, Phillips, C, Niesen, F, Shrestha, L, Burgess-Brown, N, Bullock, A, Berridge, G, von Delft, F, Edwards, A.M, Bountra, C, Arrowsmith, C.H, Weigelt, J, Knapp, S. | | Deposit date: | 2008-11-28 | | Release date: | 2009-01-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Crystal Structure of Human Camk4 in Complex with 4-Amino(Sulfamoyl-Phenylamino)-Triazole- Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide)
To be Published
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2W35
 | | Structures of endonuclease V with DNA reveal initiation of deaminated adenine repair | | Descriptor: | 5'-D(*AP*GP*CP*CP*GP*TP)-3', 5'-D(*AP*TP*GP*CP*GP*AP*CP*IP*GP)-3', Endonuclease V, ... | | Authors: | Dalhus, B, Arvai, A.S, Rosnes, I, Olsen, O.E, Backe, P.H, Alseth, I, Gao, H, Cao, W, Tainer, J.A, Bjoras, M. | | Deposit date: | 2008-11-06 | | Release date: | 2009-01-20 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structures of Endonuclease V with DNA Reveal Initiation of Deaminated Adenine Repair.
Nat.Struct.Mol.Biol., 16, 2009
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5D5D
 | | In meso in situ serial X-ray crystallography structure of AlgE at 100 K | | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | | Authors: | Ma, P, Huang, C.-Y, Olieric, V, Diederichs, K, Wang, M, Caffrey, M. | | Deposit date: | 2015-08-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures.
Acta Crystallogr D Struct Biol, 72, 2016
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4LBW
 | | Identifying ligand binding hot spots in proteins using brominated fragments | | Descriptor: | AMMONIUM ION, Elongation factor Tu-A, MAGNESIUM ION, ... | | Authors: | Groftehauge, M.K, Therkelsen, M, Taaning, R, Skrydstrup, T, Morth, J.P, Nissen, P. | | Deposit date: | 2013-06-21 | | Release date: | 2013-09-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.741 Å) | | Cite: | Identifying ligand-binding hot spots in proteins using brominated fragments.
Acta Crystallogr.,Sect.F, 69, 2013
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4OIM
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate | | Descriptor: | 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL, ACETATE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-01-20 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.848 Å) | | Cite: | Time-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy.
Chemmedchem, 9, 2014
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4OLZ
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4FQO
 | | Crystal Structure of Calcium-Loaded S100B Bound to SBi4211 | | Descriptor: | 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide, CALCIUM ION, Protein S100-B | | Authors: | McKnight, L.E, Raman, E.P, Bezawada, P, Kudrimoti, S, Wilder, P.T, Hartman, K.G, Toth, E.A, Coop, A, MacKerrell, A.D, Weber, D.J. | | Deposit date: | 2012-06-25 | | Release date: | 2012-10-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure-Based Discovery of a Novel Pentamidine-Related Inhibitor of the Calcium-Binding Protein S100B.
ACS Med Chem Lett, 3, 2012
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