7SBN
 
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5EBC
 | | Crystal structure of EccB1 of Mycobacterium tuberculosis in spacegroup P21 (state III) | | Descriptor: | CALCIUM ION, ESX-1 secretion system protein eccB1 | | Authors: | Zhang, X.L, Qi, C, Xie, X.Q, Li, D.F, Bi, L.J. | | Deposit date: | 2015-10-19 | | Release date: | 2016-02-17 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystallographic observation of the movement of the membrane-distal domain of the T7SS core component EccB1 from Mycobacterium tuberculosis.
Acta Crystallogr.,Sect.F, 72, 2016
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7SBM
 | | Human glutaminase C (Y466W) with L-Gln, open conformation | | Descriptor: | GLUTAMINE, Isoform 3 of Glutaminase kidney isoform, mitochondrial | | Authors: | Nguyen, T.-T.T, Cerione, R.A. | | Deposit date: | 2021-09-25 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | High-resolution structures of mitochondrial glutaminase C tetramers indicate conformational changes upon phosphate binding.
J.Biol.Chem., 298, 2022
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5EC9
 | | Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9a and a fragment of the coactivator TIF2 | | Descriptor: | 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid, LYS-HIS-LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN-ASP, Retinoic acid receptor RXR-alpha | | Authors: | Leysen, S, Ottmann, C, Schafer, A, Scheepstra, M, Brunsveld, L, Sunden, R, Ma, J.N, Burnstein, E.S, Olsson, R. | | Deposit date: | 2015-10-20 | | Release date: | 2016-03-09 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Chiral Dihydrobenzofuran Acids Show Potent Retinoid X Receptor-Nuclear Receptor Related 1 Protein Dimer Activation.
J.Med.Chem., 59, 2016
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5ZJ3
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8C87
 | | Double mutant A(L172)C/L(L246)C structure of Photosynthetic Reaction Center From Cereibacter sphaeroides strain RV | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1,2-ETHANEDIOL, BACTERIOCHLOROPHYLL A, ... | | Authors: | Gabdulkhakov, A, Selikhanov, G, Fufina, T, Vasilieva, L, Atamas, A, Yukhimchuk, D. | | Deposit date: | 2023-01-19 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Stabilization of Cereibacter sphaeroides Photosynthetic Reaction Center by the Introduction of Disulfide Bonds.
Membranes (Basel), 13, 2023
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5F88
 | | Cetuximab Fab in complex with L5Y meditope variant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cetuximab Fab heavy chain, Cetuximab Fab light chain, ... | | Authors: | Bzymek, K.P, Williams, J.C. | | Deposit date: | 2015-12-09 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.481 Å) | | Cite: | Natural and non-natural amino-acid side-chain substitutions: affinity and diffraction studies of meditope-Fab complexes.
Acta Crystallogr F Struct Biol Commun, 72, 2016
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6BOV
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6BOQ
 | | Human APE1 substrate complex with an A/A mismatch adjacent the THF | | Descriptor: | 1,2-ETHANEDIOL, 21-mer DNA, DNA-(apurinic or apyrimidinic site) lyase | | Authors: | Freudenthal, B.D, Whitaker, A.M, Fairlamb, M.S. | | Deposit date: | 2017-11-20 | | Release date: | 2018-08-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Apurinic/apyrimidinic (AP) endonuclease 1 processing of AP sites with 5' mismatches.
Acta Crystallogr D Struct Biol, 74, 2018
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7BGX
 | | Mutant F105L of recombinant beta-lactoglobulin | | Descriptor: | Beta-lactoglobulin, GLYCEROL, SULFATE ION | | Authors: | Loch, J.I, Wrobel, P, Lewinski, K. | | Deposit date: | 2021-01-08 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Interactions of new lactoglobulin variants with tetracaine: crystallographic studies of ligand binding to lactoglobulin mutants possessing single substitution in the binding pocket.
Acta Biochim.Pol., 68, 2021
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7BTV
 | | Crystal structure of EHMT2 SET domain in complex with compound 5. | | Descriptor: | Histone-lysine N-methyltransferase EHMT2, N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine, S-ADENOSYLMETHIONINE, ... | | Authors: | Suzuki, M, Mizuno, T, Katayama, K. | | Deposit date: | 2020-04-03 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of novel histone lysine methyltransferase G9a/GLP (EHMT2/1) inhibitors: Design, synthesis, and structure-activity relationships of 2,4-diamino-6-methylpyrimidines.
Bioorg.Med.Chem.Lett., 30, 2020
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2HNU
 | | Crystal Structure of a Dipeptide Complex of Bovine Neurophysin-I | | Descriptor: | Oxytocin-neurophysin 1, PHENYLALANINE, TYROSINE | | Authors: | Li, X, Lee, H, Wu, J, Breslow, E. | | Deposit date: | 2006-07-13 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Contributions of the interdomain loop, amino terminus, and subunit interface to the ligand-facilitated dimerization of neurophysin: crystal structures and mutation studies of bovine neurophysin-I.
Protein Sci., 16, 2007
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5HFM
 | | Gp41-targeting HIV-1 fusion inhibitors with hook-like Ile-Asp-Leu tail | | Descriptor: | Envelope glycoprotein gp160,gp41 CHR region, TRIS(HYDROXYETHYL)AMINOMETHANE | | Authors: | Zhu, Y, Ye, S, Zhang, R. | | Deposit date: | 2016-01-07 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.298 Å) | | Cite: | Rational improvement of gp41-targeting HIV-1 fusion inhibitors: an innovatively designed Ile-Asp-Leu tail with alternative conformations
Sci Rep, 6, 2016
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7S4A
 | | MRG15 complex with PALB2 peptide | | Descriptor: | Mortality factor 4-like protein 1, Partner and localizer of BRCA2 | | Authors: | Korolev, S, Deveryshetty, J. | | Deposit date: | 2021-09-08 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.693 Å) | | Cite: | Structural Insight into the Mechanism of PALB2 Interaction with MRG15.
Genes (Basel), 12, 2021
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2HNV
 | | Crystal Structure of a Dipeptide Complex of the Q58V Mutant of Bovine Neurophysin-I | | Descriptor: | Oxytocin-neurophysin 1, PHENYLALANINE, TYROSINE | | Authors: | Li, X, Lee, H, Wu, J, Breslow, E. | | Deposit date: | 2006-07-13 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Contributions of the interdomain loop, amino terminus, and subunit interface to the ligand-facilitated dimerization of neurophysin: crystal structures and mutation studies of bovine neurophysin-I.
Protein Sci., 16, 2007
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5HM4
 | | Crystal structure of oligopeptide ABC transporter, periplasmic oligopeptide-binding protein (TM1226) from THERMOTOGA MARITIMA at 2.0 A resolution | | Descriptor: | CALCIUM ION, Mannoside ABC transport system, sugar-binding protein | | Authors: | Lu, X, Ghimire-Rijal, S, Myles, D.A.A, Cuneo, M.J. | | Deposit date: | 2016-01-15 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Periplasmic Binding Protein Dimer Has a Second Allosteric Event Tied to Ligand Binding.
Biochemistry, 56, 2017
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6B28
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6B67
 | | Human PP2Calpha (PPM1A) complexed with cyclic peptide c(MpSIpYVA) | | Descriptor: | CALCIUM ION, Protein phosphatase 1A, cyclic peptide c(MpSIpYVA) | | Authors: | Dyda, F, Kosek, D. | | Deposit date: | 2017-10-01 | | Release date: | 2018-04-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A trapped human PPM1A-phosphopeptide complex reveals structural features critical for regulation of PPM protein phosphatase activity.
J. Biol. Chem., 293, 2018
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7BQY
 | | THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom | | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-04-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
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6B5Z
 | | IMPase (AF2372) with 25 mM Asp | | Descriptor: | 1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE, ASPARTIC ACID, Fructose-1,6-bisphosphatase/inositol-1-monophosphatase, ... | | Authors: | Goldstein, R.I, Roberts, M. | | Deposit date: | 2017-10-01 | | Release date: | 2018-10-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Osmolyte binding capacity of a dual action IMPase/FBPase (AF2372)
To Be Published
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7RWE
 | | Crystal structure of CDK2 liganded with compound GPHR787 | | Descriptor: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-19 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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6AOY
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7RWF
 | | Crystal structure of CDK2 in complex with TW8672 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | | Authors: | Sun, L, Schonbrunn, E. | | Deposit date: | 2021-08-19 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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6AU7
 | | Exploring Cystine Dense Peptide Space to Open a Unique Molecular Toolbox | | Descriptor: | GLYCEROL, Potassium channel toxin gamma-KTx 2.2, SULFATE ION | | Authors: | Gewe, M.M, Rupert, P, Strong, R.K. | | Deposit date: | 2017-08-30 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Screening, large-scale production and structure-based classification of cystine-dense peptides.
Nat. Struct. Mol. Biol., 25, 2018
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5ER4
 | | Crystal Structure of Calcium-loaded S100B bound to SC0025 | | Descriptor: | 6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinoline-10,11-diol, CALCIUM ION, Protein S100-B | | Authors: | Cavalier, M.C, Melville, Z.E, Aligholizadeh, E, Fang, L, Alasady, M.J, Pierce, A.D, Wilder, P.T, MacKerell Jr, A.D, Weber, D.J. | | Deposit date: | 2015-11-13 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.813 Å) | | Cite: | Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography.
Acta Crystallogr D Struct Biol, 72, 2016
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