9KM1
 
 | | Crystal Structure of the bromodomain of human BRD9 in complex with the inhibitor Y22077 | | Descriptor: | 1,2-ETHANEDIOL, 1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]propan-1-one, Bromodomain-containing protein 9 | | Authors: | Chen, Z, Zhang, C, Xu, H, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2024-11-15 | | Release date: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Key imidazolyl groups that induce phenylalanine flipping enhance the efficacy of oral BRD9 inhibitors for AML treatment
Acta Pharm Sin B, 2025
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4RJD
 | | TFP bound in alternate orientations to calcium-saturated Calmodulin C-Domains | | Descriptor: | 10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Feldkamp, M.D, Gakhar, L, Pandey, N, Shea, M.A. | | Deposit date: | 2014-10-08 | | Release date: | 2015-08-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Opposing orientations of the anti-psychotic drug trifluoperazine selected by alternate conformations of M144 in calmodulin.
Proteins, 83, 2015
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8F5Y
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1 | | Descriptor: | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Chen, T. | | Deposit date: | 2022-11-15 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A bromodomain-independent mechanism of gene regulation by the BET inhibitor JQ1: direct activation of nuclear receptor PXR.
Nucleic Acids Res., 52, 2024
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9KAI
 | | Crystal Structure of Chalcone Isomerase-like Protein from Physcomitrella patens | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Chalcone-flavonone isomerase family protein, ... | | Authors: | Imaizumi, R, Waki, T, Yasuda, A, Yanai, T, Takeshita, K, Sakai, N, Yamamoto, M, Nakayama, T, Yamashita, S. | | Deposit date: | 2024-10-28 | | Release date: | 2025-10-29 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structural basis, dynamics, and mode of action of enhancer of flavonoid production in metabolon
To Be Published
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8XJI
 | | Structure of chimeric RyR complex with flubendiamide | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, CALCIUM ION, ... | | Authors: | Lin, L, Wang, C, Wang, W, Jiang, H, Yuchi, Z. | | Deposit date: | 2023-12-21 | | Release date: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.91 Å) | | Cite: | Cryo-EM structures of ryanodine receptors and diamide insecticides reveal the mechanisms of selectivity and resistance.
Nat Commun, 15, 2024
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6ASA
 | | KRAS mutant-D33E in GDP-bound | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Lu, J, Westover, K. | | Deposit date: | 2017-08-24 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.545 Å) | | Cite: | KRAS Switch Mutants D33E and A59G Crystallize in the State 1 Conformation.
Biochemistry, 57, 2018
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5N0H
 | | Crystal structure of NDM-1 in complex with hydrolyzed meropenem - new refinement | | Descriptor: | (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, King, D.T, Strynadka, N.C.J. | | Deposit date: | 2017-02-03 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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6SOG
 | | BamABCDE in MSP1D1 nanodisc ensemble 1-6 | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Iadanza, M.G, Ranson, N.A, Radford, S.E, Higgins, A.J, Calabrese, A.N, Schiffrin, B, White, P. | | Deposit date: | 2019-08-29 | | Release date: | 2021-03-31 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (8.3 Å) | | Cite: | BamABCDE in MSP1D1 nanodisc ensemble 1-6
To Be Published
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6SO8
 | | BamABCDE in MSP1D1 nanodisc ensemble 1-3 | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Iadanza, M.G, Ranson, N.A, Radford, S.E, Higgins, A.J, Calabrese, A.N, Schiffrin, B, White, P. | | Deposit date: | 2019-08-29 | | Release date: | 2021-03-31 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (9.8 Å) | | Cite: | BamABCDE in MSP1D1 nanodisc ensemble 1-3
To Be Published
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1L63
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6SOH
 | | BamABCDE in MSP1D1 nanodisc ensemble 1-7 | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Iadanza, M.G, Ranson, N.A, Radford, S.E, Higgins, A.J, Calabrese, A.N, Schiffrin, B, White, P. | | Deposit date: | 2019-08-29 | | Release date: | 2021-03-31 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (9.5 Å) | | Cite: | BamABCDE in MSP1D1 nanodisc ensemble 1-7
To Be Published
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4Y40
 | | Structure of Vaspin mutant D305C V383C | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Serpin A12 | | Authors: | Pippel, J, Strater, N, Ulbricht, D, Schultz, S, Meier, R, Heiker, J.T. | | Deposit date: | 2015-02-10 | | Release date: | 2015-08-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A unique serpin P1' glutamate and a conserved beta-sheet C arginine are key residues for activity, protease recognition and stability of serpinA12 (vaspin).
Biochem.J., 470, 2015
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6SOC
 | | BamABCDE in MSP1D1 nanodisc ensemble 1-5 | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Iadanza, M.G, Ranson, N.A, Radford, S.E, Higgins, A.J, Calabrese, A.N, Schiffrin, B, White, P. | | Deposit date: | 2019-08-29 | | Release date: | 2021-03-31 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (9 Å) | | Cite: | BamABCDE in MSP1D1 nanodisc ensemble 1-5
To Be Published
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2ATZ
 | | Crystal structure of protein HP0184 from Helicobacter pylori | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, H. pylori predicted coding region HP0184 | | Authors: | Chang, C, Xu, X, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2005-08-26 | | Release date: | 2005-10-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of protein HP0184 from Helicobacter pylori
To be Published
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6CZ4
 | | Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide | | Descriptor: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, Protein-tyrosine kinase 6 | | Authors: | Gajiwala, K.S, Johnson, E, Cronin, C.N. | | Deposit date: | 2018-04-07 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.
PLoS ONE, 13, 2018
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9G38
 | | CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH SALVIANOLIC ACID P | | Descriptor: | Carbonic anhydrase 2, GLYCEROL, Salvianolic acid P, ... | | Authors: | Alterio, V, De Simone, G. | | Deposit date: | 2024-07-11 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Depsides from Origanum dictamnus and Satureja pilosa as selective inhibitors of carbonic anhydrases: Isolation, structure elucidation, X-ray crystallography.
Arch Pharm, 358, 2025
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6SN0
 | | BamABCDE in MSP1D1 nanodisc ensemble 0-1 | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Iadanza, M.G, Ranson, N.A, Radford, S.E, Higgins, A.J, Calabrese, A.N, Schiffrin, B, White, P. | | Deposit date: | 2019-08-23 | | Release date: | 2021-03-31 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (10.8 Å) | | Cite: | BamABCDE in MSP1D1 nanodisc ensemble 0-1
To Be Published
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5OF1
 | | The structural versatility of TasA in B. subtilis biofilm formation | | Descriptor: | 1,2-ETHANEDIOL, 2-HYDROXYBENZOIC ACID, Spore coat-associated protein N | | Authors: | Roske, Y, Diehl, A, Ball, L, Chowdhury, A, Hiller, M, Moliere, N, Kramer, R, Nagaraj, M, Stoeppler, D, Worth, C.L, Schlegel, B, Leidert, M, Cremer, N, Eisenmenger, F, Lopez, D, Schmieder, P, Heinemann, U, Turgay, K, Akbey, U, Oschkinat, H. | | Deposit date: | 2017-07-10 | | Release date: | 2018-03-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural changes of TasA in biofilm formation ofBacillus subtilis.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6ASE
 | | KRAS mutant-A59G in GDP-bound | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Westover, K, Lu, J. | | Deposit date: | 2017-08-24 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.554 Å) | | Cite: | KRAS Switch Mutants D33E and A59G Crystallize in the State 1 Conformation.
Biochemistry, 57, 2018
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1DK9
 | | SOLUTION STRUCTURE ANALYSIS OF THE DNA DUPLEX D(CATGAGTAC)D(GTACTCATG) | | Descriptor: | 5'-D(CP*AP*TP*GP*AP*GP*TP*AP*CP*)-3', 5'-D(GP*TP*AP*CP*TP*CP*AP*TP*GP*)-3' | | Authors: | Klewer, D.A, Hoskins, A, Davisson, V.J, Bergstrom, D.E, LiWang, A.C. | | Deposit date: | 1999-12-06 | | Release date: | 1999-12-16 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | NMR structure of a DNA duplex containing nucleoside analog 1-(2'-deoxy-beta-D-ribofuranosyl)-3-nitropyrrole and the structure of the unmodified control.
Nucleic Acids Res., 28, 2000
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6D18
 | | Crystal structure of KPC-2 complexed with compound 6 | | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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7MWC
 | | ERAP1 binds peptide C-terminus of a LPF sequence (AAAAFKARKF) | | Descriptor: | Endoplasmic reticulum aminopeptidase 1,LPF sequence | | Authors: | Guo, H.C, Sui, L. | | Deposit date: | 2021-05-16 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | ERAP1 binds peptide C-termini of different sequences and/or lengths by a common recognition mechanism.
Immunobiology, 226, 2021
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1L23
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4YKQ
 | | Heat Shock Protein 90 Bound to CS301 | | Descriptor: | 1-(5-ethyl-2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one, Heat shock protein HSP 90-alpha | | Authors: | Kang, Y.N, Stuckey, J.A. | | Deposit date: | 2015-03-04 | | Release date: | 2016-03-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure of Heat Shock Protein 90 Bound to CS301
To Be Published
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6AWG
 | | Staphylococcus aureus Type II pantothenate kinase in complex with nucleotides and pantothenate analog Deoxy-N190Pan | | Descriptor: | (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Chen, Y, Antoshchenko, T, Strauss, E, Barnard, L, Huang, Y.H. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
To Be Published
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