4I97
 
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3QAI
 | | X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3 | | Descriptor: | Ketohexokinase, N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine, SULFATE ION | | Authors: | Abad, M.C. | | Deposit date: | 2011-01-11 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Inhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site.
ACS Med Chem Lett, 2, 2011
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3Q92
 | | X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 1 | | Descriptor: | Ketohexokinase, N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine, SULFATE ION | | Authors: | Abad, M.C. | | Deposit date: | 2011-01-07 | | Release date: | 2012-01-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Inhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site.
ACS Med Chem Lett, 2, 2011
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3QO9
 | | Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with TSAO-T, a non-nucleoside RT inhibitor (NNRTI) | | Descriptor: | 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, Reverse transcriptase/ ribonuclease H, p51 RT | | Authors: | Das, K, Arnold, E. | | Deposit date: | 2011-02-09 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of tert-Butyldimethylsilyl-spiroaminooxathioledioxide-thymine (TSAO-T) in Complex with HIV-1 Reverse Transcriptase (RT) Redefines the Elastic Limits of the Non-nucleoside Inhibitor-Binding Pocket.
J.Med.Chem., 54, 2011
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6TXS
 | | The structure of the FERM domain and helical linker of human moesin bound to a CD44 peptide | | Descriptor: | CD44 antigen, Moesin | | Authors: | Bradshaw, W.J, Katis, V.L, Kelly, J.J, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-01-14 | | Release date: | 2020-01-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease.
J.Biol.Chem., 299, 2023
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6TXQ
 | | The high resolution structure of the FERM domain and helical linker of human moesin | | Descriptor: | ACETATE ION, Moesin | | Authors: | Bradshaw, W.J, Katis, V.L, Kelly, J.J, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-01-14 | | Release date: | 2020-01-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease.
J.Biol.Chem., 299, 2023
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1O80
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6UJ8
 | | Crystal structure of HLA-B*07:02 with wild-type IDH2 peptide | | Descriptor: | Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, HLA class I histocompatibility antigen, ... | | Authors: | Miller, M.S, Thirawatananond, P, Gabelli, S.B. | | Deposit date: | 2019-10-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural engineering of chimeric antigen receptors targeting HLA-restricted neoantigens.
Nat Commun, 12, 2021
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6UJ9
 | | Crystal structure of HLA-B*07:02 with R140Q mutant IDH2 peptide in complex with Fab | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Beta-2-microglobulin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Miller, M.S, Thirawatananond, P, Aytenfisu, T.Y, Wright, K, Gabelli, S.B. | | Deposit date: | 2019-10-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural engineering of chimeric antigen receptors targeting HLA-restricted neoantigens.
Nat Commun, 12, 2021
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6UJ7
 | | Crystal structure of HLA-B*07:02 with R140Q mutant IDH2 peptide | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-7 alpha chain, ... | | Authors: | Miller, M.S, Thirawatananond, P, Gabelli, S.B. | | Deposit date: | 2019-10-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural engineering of chimeric antigen receptors targeting HLA-restricted neoantigens.
Nat Commun, 12, 2021
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5JC9
 | | Structure of the Escherichia coli ribosome with the U1052G mutation in the 16S rRNA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, ... | | Authors: | Cocozaki, A, Ferguson, A. | | Deposit date: | 2016-04-14 | | Release date: | 2016-07-06 | | Last modified: | 2016-08-03 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.
Proc.Natl.Acad.Sci.USA, 113, 2016
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5J7L
 | | Structure of the 70S E coli ribosome with the U1052G mutation in the 16S rRNA bound to tetracycline | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, ... | | Authors: | Cocozaki, A, Ferguson, A. | | Deposit date: | 2016-04-06 | | Release date: | 2016-07-27 | | Last modified: | 2018-08-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.
Proc.Natl.Acad.Sci.USA, 113, 2016
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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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6V8I
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5JY3
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4YO9
 | | HKU4 3CLpro unbound structure | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3C-like proteinase, ACETATE ION, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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4YOJ
 | | HKU4 3CLpro bound to non-covalent inhibitor 2A | | Descriptor: | 3C-like proteinase, ACETATE ION, FORMIC ACID, ... | | Authors: | St John, S.E, Mesecar, A. | | Deposit date: | 2015-03-11 | | Release date: | 2015-08-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting zoonotic viruses: Structure-based inhibition of the 3C-like protease from bat coronavirus HKU4-The likely reservoir host to the human coronavirus that causes Middle East Respiratory Syndrome (MERS).
Bioorg.Med.Chem., 23, 2015
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5J88
 | | Structure of the E coli 70S ribosome with the U1060A mutation in 16S rRNA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, ... | | Authors: | Cocozaki, A, Ferguson, A. | | Deposit date: | 2016-04-07 | | Release date: | 2016-07-06 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Resistance mutations generate divergent antibiotic susceptibility profiles against translation inhibitors.
Proc.Natl.Acad.Sci.USA, 113, 2016
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1O7Z
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4YGY
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5KBR
 | | Pak1 in complex with 7-azaindole inhibitor | | Descriptor: | (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone, Serine/threonine-protein kinase PAK 1 | | Authors: | Ferguson, A. | | Deposit date: | 2016-06-03 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Optimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
ACS Med Chem Lett, 7, 2016
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5JQ0
 | | Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH=8.7 | | Descriptor: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, Carbonic anhydrase 2, ZINC ION | | Authors: | Alterio, V, Esposito, D, Di Fiore, A, De Simone, G. | | Deposit date: | 2016-05-04 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
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1C7U
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1AI2
 | | ISOCITRATE DEHYDROGENASE COMPLEXED WITH ISOCITRATE, NADP+, AND CALCIUM (FLASH-COOLED) | | Descriptor: | ISOCITRATE CALCIUM COMPLEX, ISOCITRATE DEHYDROGENASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Stoddard, B.L, Mesecar, A, Koshland Junior, D.E. | | Deposit date: | 1997-04-30 | | Release date: | 1997-10-15 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences.
Science, 277, 1997
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5K7K
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