5DGT
 
 | | BENZOYLFORMATE DECARBOXYLASE H70A MUTANT at pH 8.5 FROM PSEUDOMONAS PUTIDA | | Descriptor: | 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Benzoylformate decarboxylase, CALCIUM ION, ... | | Authors: | Bera, A.K, Hasson, M.S. | | Deposit date: | 2015-08-28 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.081 Å) | | Cite: | BENZOYLFORMATE DECARBOXYLASE H70A MUTANT at pH 8.5 FROM PSEUDOMONAS PUTIDA
to be published
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9GZH
 | | PDGFRA-T674I in complex with covalent ponatinib derivative 19 | | Descriptor: | 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-~{N}-[4-(propanoylamino)-3-(trifluoromethyl)phenyl]benzamide, Platelet-derived growth factor receptor alpha | | Authors: | Teuber, A, Rauh, D, Mueller, M.P. | | Deposit date: | 2024-10-04 | | Release date: | 2025-02-12 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, Synthesis, and SAR of Covalent KIT and PDGFRA Inhibitors─Exploring Their Potential in Targeting GIST.
J.Med.Chem., 68, 2025
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2YOL
 | | West Nile Virus NS2B-NS3 protease in complex with 3,4- dichlorophenylacetyl-Lys-Lys-GCMA | | Descriptor: | (S)-6-amino-N-((S)-6-amino-1-(((1r,4S)-4-guanidinocyclohexyl)methylamino)-1-oxohexan-2-yl)-2-(2-(3,4-dichlorophenyl)acetamido)hexanamide, CHLORIDE ION, NICKEL (II) ION, ... | | Authors: | Hammamy, M.Z, Haase, C, Hammami, M, Hilgenfeld, R, Steinmetzer, T. | | Deposit date: | 2012-10-25 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Development and Characterization of New Peptidomimetic Inhibitors of the West Nile Virus Ns2B-Ns3 Protease.
Chemmedchem, 8, 2013
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6FUM
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5V7U
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5V8T
 | | Crystal structure of SMT fusion Peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with SF354 | | Descriptor: | 2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Lorimer, D.D, Dranow, D.M, Seufert, F, Abendroth, J, Holzgrabe, U. | | Deposit date: | 2017-03-22 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of SMT fusion Peptidyl-prolyl cis-trans isomerase from Burkholderia pseudomallei complexed with SF354
to be published
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6LXY
 | | IRAK4 in complex with inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION | | Authors: | Ghosh, K, Bose, S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-11-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.
Acs Med.Chem.Lett., 11, 2020
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3GXP
 | | Crystal structure of acid-alpha-galactosidase A complexed with galactose at pH 4.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-galactosidase A, ... | | Authors: | Lieberman, R.L. | | Deposit date: | 2009-04-02 | | Release date: | 2009-05-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Effects of pH and iminosugar pharmacological chaperones on lysosomal glycosidase structure and stability.
Biochemistry, 48, 2009
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5D1M
 | | Crystal Structure of UbcH5B in Complex with the RING-U5BR Fragment of AO7 (P199A) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase RNF25, ... | | Authors: | Liang, Y.-H, Li, S, Weissman, A.M, Ji, X. | | Deposit date: | 2015-08-04 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.581 Å) | | Cite: | Insights into Ubiquitination from the Unique Clamp-like Binding of the RING E3 AO7 to the E2 UbcH5B.
J.Biol.Chem., 290, 2015
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4P42
 | | Extended-Synaptotagmin 2, SMP - C2A - C2B Domains | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL, Extended synaptotagmin-2 | | Authors: | Schauder, C.M, Wu, X, Reinisch, K.M. | | Deposit date: | 2014-03-10 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structure of a lipid-bound extended synaptotagmin indicates a role in lipid transfer.
Nature, 510, 2014
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2WGD
 | | Crystal structure of KasA of Mycobacterium tuberculosis | | Descriptor: | 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Luckner, S.R, Kisker, C. | | Deposit date: | 2009-04-17 | | Release date: | 2009-07-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Crystal Structures of Mycobacterium Tuberculosis Kasa Show Mode of Action within Cell Wall Biosynthesis and its Inhibition by Thiolactomycin
Structure, 17, 2009
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5VBS
 | | Structural basis for a six letter alphabet including GATCKX | | Descriptor: | DNA (5'-D(*CP*TP*TP*AP*TP*(DX)P*(DX)P*T)-3'), DNA (5'-D(P*AP*(93D)P*(93D)P*AP*TP*AP*AP*G)-3'), reverse transcriptase catalytic fragment | | Authors: | Singh, I, Georgiadis, M.M. | | Deposit date: | 2017-03-30 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.749 Å) | | Cite: | Structure and Biophysics for a Six Letter DNA Alphabet that Includes Imidazo[1,2-a]-1,3,5-triazine-2(8H)-4(3H)-dione (X) and 2,4-Diaminopyrimidine (K).
ACS Synth Biol, 6, 2017
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5D60
 | | Structure of Chaetomium thermophilum Skn7 coiled-coil domain, crystal form III | | Descriptor: | Putative transcription factor | | Authors: | Neudegger, T, Verghese, J, Hayer-Hartl, M, Hartl, F.U, Bracher, A. | | Deposit date: | 2015-08-11 | | Release date: | 2016-06-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of human heat-shock transcription factor 1 in complex with DNA.
Nat.Struct.Mol.Biol., 23, 2016
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7ANT
 | | Structure of CYP153A from Polaromonas sp. | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450, HEME C | | Authors: | Zukic, E, Rowlinson, B, Sharma, M, Hoffman, S, Hauer, B, Grogan, G. | | Deposit date: | 2020-10-12 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Substrate Anchoring and Flexibility Reduction in CYP153AM.aq Leads to Highly Improved Efficiency toward Octanoic Acid
Acs Catalysis, 11, 2021
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5YIP
 | | Crystal Structure of AnkG LIR/GABARAPL1 complex | | Descriptor: | Ankyrin-3, GLYCEROL, Gamma-aminobutyric acid receptor-associated protein-like 1 | | Authors: | Li, J, Zhu, R, Chen, K, Zheng, H, Yuan, C, Zhang, H, Wang, C, Zhang, M. | | Deposit date: | 2017-10-06 | | Release date: | 2018-05-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Potent and specific Atg8-targeting autophagy inhibitory peptides from giant ankyrins.
Nat. Chem. Biol., 14, 2018
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6G4R
 | | Corynebacterium glutamicum OxyR C206S mutant, H2O2-bound | | Descriptor: | 1,2-ETHANEDIOL, HYDROGEN PEROXIDE, Hydrogen peroxide-inducible genes activator, ... | | Authors: | Young, D.R, Pedre, B.P, Messens, J.M. | | Deposit date: | 2018-03-28 | | Release date: | 2018-12-05 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structural snapshots of OxyR reveal the peroxidatic mechanism of H2O2sensing.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7AO7
 | | Structure of CYP153A from Polaromonas sp. in complex with octan-1-ol | | Descriptor: | Cytochrome P450, OCTAN-1-OL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Zukic, E, Rowlinson, B, Sharma, M, Hoffmann, S, Hauer, B, Grogan, G. | | Deposit date: | 2020-10-13 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Substrate Anchoring and Flexibility Reduction in CYP153AM.aq Leads to Highly Improved Efficiency toward Octanoic Acid
Acs Catalysis, 11, 2021
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4S0W
 | | Wild type T4 lysozyme structure | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Snell, E.H, Snell, M.E. | | Deposit date: | 2015-01-07 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | Wild type T4 lysozyme structure
To be Published
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4CP9
 | | Crystal structure OF lecA lectin complexed with a divalent galactoside at 1.65 angstrom | | Descriptor: | (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Topin, J, Varrot, A, Imberty, A, Wissinger, N. | | Deposit date: | 2014-02-04 | | Release date: | 2014-10-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A Leca Ligand Identified from a Galactoside-Conjugate Array Inhibits Host Cell Invasion by Pseudomonas Aeruginosa.
Angew.Chem.Int.Ed.Engl., 53, 2014
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6M9G
 | | BbvCI B2 dimer with Ta6Br14 clusters | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BROMIDE ION, ... | | Authors: | Shen, B.W, Stoddard, B.L. | | Deposit date: | 2018-08-23 | | Release date: | 2018-11-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure, subunit organization and behavior of the asymmetric Type IIT restriction endonuclease BbvCI.
Nucleic Acids Res., 47, 2019
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4OW5
 | | Structural basis for the enhancement of virulence by entomopoxvirus fusolin and its in vivo crystallization into viral spindles | | Descriptor: | 1,2-ETHANEDIOL, Fusolin | | Authors: | Hijnen, M, Boudes, M, Aizel, K, Coulibaly, F. | | Deposit date: | 2014-01-31 | | Release date: | 2015-03-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for the enhancement of virulence by viral spindles and their in vivo crystallization.
Proc.Natl.Acad.Sci.USA, 112, 2015
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3HV5
 | | Human p38 MAP Kinase in Complex with RL24 | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(6-nitroquinolin-4-yl)amino]phenyl}urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | | Authors: | Gruetter, C, Simard, J.R, Getlik, M, Rauh, D. | | Deposit date: | 2009-06-15 | | Release date: | 2009-11-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Displacement assay for the detection of stabilizers of inactive kinase conformations.
J.Med.Chem., 53, 2010
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5URA
 | | Enantiomer-Specific Binding of the Potent Antinociceptive Agent SBFI-26 to Anandamide transporters FABP7 | | Descriptor: | (1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid, Fatty acid-binding protein, brain, ... | | Authors: | Hsu, H.-C, Li, H. | | Deposit date: | 2017-02-09 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85002172 Å) | | Cite: | The Antinociceptive Agent SBFI-26 Binds to Anandamide Transporters FABP5 and FABP7 at Two Different Sites.
Biochemistry, 56, 2017
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6BRU
 | | Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor | | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Aquino, B, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-12-01 | | Release date: | 2017-12-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a (S)-2-phenylaminopteridinone inhibitor
To Be Published
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3O49
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