7OFE
 
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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5JWE
 | | Crystal structure of H-2Db in complex with the LCMV-derived GP92-101 peptide | | Descriptor: | Beta-2-microglobulin, GLYCEROL, H-2 class I histocompatibility antigen, ... | | Authors: | Buratto, J, Badia-Martinez, D, Norstrom, M, Sandalova, T, Achour, A. | | Deposit date: | 2016-05-12 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structures of H-2Db in complex with the LCMV-derived peptides GP92 and GP392 explain pleiotropic effects of glycosylation on antigen presentation and immunogenicity.
PLoS ONE, 12, 2017
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5JRG
 | | Crystal structure of the nucleosome containing the DNA with tetrahydrofuran (THF) | | Descriptor: | CHLORIDE ION, DNA (145-MER), Histone H2A type 1-B/E, ... | | Authors: | Osakabe, A, Arimura, Y, Horikoshi, N, Kurumizaka, H. | | Deposit date: | 2016-05-06 | | Release date: | 2017-03-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Polymorphism of apyrimidinic DNA structures in the nucleosome
Sci Rep, 7, 2017
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7OFC
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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4R3J
 | | Structure of a putative peptidoglycan glycosyltransferase from Atopobium parvulum in complex with cefapirin | | Descriptor: | (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Filippova, E.V, Minasov, G, Kiryukhina, O, Clancy, S, Joachimiak, A, Anderson, W.F, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-08-15 | | Release date: | 2014-09-17 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structure of a putative peptidoglycan glycosyltransferase from Atopobium parvulum in complex with cefapirin
To be Published
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7OFB
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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7OF8
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | (2~{S})-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2021-05-04 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
J.Med.Chem., 65, 2022
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5JT9
 | | Thermolysin in complex with JC106. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-09 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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7O4D
 | | QR2 inhibitor from a novel sulfanamide series to tackle age related oxidative stress and cognitive decline | | Descriptor: | 8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Gould, N.L, Scherer, G.R, Carvalh, S, Shurrush, K, Edry, E, Elkobi, A, David, O, Dym, O, Albeck, S, Peleg, Y, Germain, N, Babaev, I, Sharir, H, Lefker, B, Subramanyam, C, Barr, H, Rosenblum, K. | | Deposit date: | 2021-04-06 | | Release date: | 2022-08-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.249 Å) | | Cite: | Specific quinone reductase 2 inhibitors reduce metabolic burden and reverse Alzheimer's disease phenotype in mice.
J.Clin.Invest., 133, 2023
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5JXX
 | | Crystal structure of UDP-N-acetylglucosamine O-acyltransferase (LpxA) from Moraxella catarrhalis RH4. | | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CITRATE ANION, GLYCEROL | | Authors: | Pratap, S, Kesari, P, Yadav, R, Narwal, M, Dev, A, Kumar, P. | | Deposit date: | 2016-05-13 | | Release date: | 2017-06-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.001 Å) | | Cite: | Acyl chain preference and inhibitor identification of Moraxella catarrhalis LpxA: Insight through crystal structure and computational studies.
Int. J. Biol. Macromol., 96, 2017
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2KIN
 | | KINESIN (MONOMERIC) FROM RATTUS NORVEGICUS | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN, SULFATE ION | | Authors: | Sack, S, Muller, J, Kozielski, F, Marx, A, Thormahlen, M, Biou, V, Mandelkow, E.-M, Brady, S.T, Mandelkow, E. | | Deposit date: | 1997-04-28 | | Release date: | 1998-04-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structure of motor and neck domains from rat brain kinesin.
Biochemistry, 36, 1997
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2C12
 | | Crystal Structure of Nitroalkane Oxidase in Complex with Spermine, a Competitive Inhibitor | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Nagpal, A, Valley, M.P, Fitzpatrick, P.F, Orville, A.M. | | Deposit date: | 2005-09-10 | | Release date: | 2006-02-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal Structures of Nitroalkane Oxidase: Insights Into the Reaction Mechanism from a Covalent Complex of the Flavoenzyme Trapped During Turnover.
Biochemistry, 45, 2006
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4R6Y
 | | Crystal structure of solute-binding protein stm0429 from salmonella enterica subsp. enterica serovar typhimurium str. lt2, target efi-510776, a closed conformation, in complex with glycerol and acetate | | Descriptor: | ACETATE ION, GLYCEROL, Putative 2-aminoethylphosphonate-binding periplasmic protein | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Al obaidi, N, Chamala, S, Attonito, J.D, Scott glenn, A, Chowdhury, S, Lafleur, J, Siedel, R.D, Hillerich, B, Love, J, Whalen, K.L, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2014-08-26 | | Release date: | 2014-09-10 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Crystal Structure of Transporter STM0429 from Salmonella Enterica
To be Published
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5JVX
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7OFN
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5K01
 | | Crystal Structure of COMT in complex with 2,7-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine | | Descriptor: | 2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.383 Å) | | Cite: | Crystal Structure of COMT
To Be Published
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4R7T
 | | Crystal structure of glucosamine-6-phosphate deaminase from Vibrio cholerae | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Maltseva, N, Kim, Y, Kwon, K, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-08-28 | | Release date: | 2014-10-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of glucosamine-6-phosphate deaminase from Vibrio cholerae
To be Published
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5K0B
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5JXN
 | | Thermolysin in complex with JC240. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-13 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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4R8L
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7OOH
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023818 | | Descriptor: | 4-IODOPYRAZOLE, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-05-27 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023818
To Be Published
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5K0E
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of COMT
To Be Published
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7OOG
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023823 | | Descriptor: | 4-bromanylpyridin-2-amine, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-05-27 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023823
To Be Published
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5K0L
 | | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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5K1X
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