6D2R
 
 | | HLA-B*57:01 presenting GSFDYSGVHLW | | Descriptor: | Beta-2-microglobulin, GLY-SER-PHE-ASP-TYR-SER-GLY-VAL-HIS-LEU-TRP, HLA class I histocompatibility antigen, ... | | Authors: | Vivian, J.P, Rossjohn, J. | | Deposit date: | 2018-04-13 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | A subset of HLA-I peptides are not genomically templated: Evidence for cis- and trans-spliced peptide ligands.
Sci Immunol, 3, 2018
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6CCL
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine | | Descriptor: | 1-benzyl-1H-imidazo[4,5-b]pyridine, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-07 | | Release date: | 2018-03-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
J. Med. Chem., 61, 2018
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2PM5
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4HVB
 | | Catalytic unit of PI3Kg in complex with PI3K/mTOR dual inhibitor PF-04979064 | | Descriptor: | 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Knighton, D.R, Cheng, H. | | Deposit date: | 2012-11-05 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
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5FEQ
 | | EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE | | Descriptor: | Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2015-12-17 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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2PM1
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6D2T
 | | HLA-B*57:01 presenting LALLTGVRW | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-57 alpha chain, ... | | Authors: | Vivian, J.P, Rossjohn, J. | | Deposit date: | 2018-04-13 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A subset of HLA-I peptides are not genomically templated: Evidence for cis- and trans-spliced peptide ligands.
Sci Immunol, 3, 2018
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6D29
 | | HLA-B*57:01 presenting TSMSFVPRPW | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-57 alpha chain, ... | | Authors: | Vivian, J.P, Rossjohn, J. | | Deposit date: | 2018-04-13 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | A subset of HLA-I peptides are not genomically templated: Evidence for cis- and trans-spliced peptide ligands.
Sci Immunol, 3, 2018
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5FED
 | | EGFR kinase domain in complex with a covalent aminobenzimidazole inhibitor. | | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2015-12-16 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.651 Å) | | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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5FEE
 | | EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. | | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2015-12-16 | | Release date: | 2016-07-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers.
J.Med.Chem., 59, 2016
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6M0K
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor 11b | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | | Deposit date: | 2020-02-22 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.504 Å) | | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
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6DQG
 | | Human glutamate dehydrogenase, H454Y mutant | | Descriptor: | Glutamate dehydrogenase 1, mitochondrial, PHOSPHATE ION | | Authors: | Smith, T.J. | | Deposit date: | 2018-06-10 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Glutamate dehydrogenase: Structure of a hyperinsulinism mutant, corrections to the atomic model, and insights into a regulatory site.
Proteins, 87, 2019
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6LZE
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | | Authors: | Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | | Deposit date: | 2020-02-19 | | Release date: | 2020-04-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.505 Å) | | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
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6E58
 | | Crystal structure of Streptococcus pyogenes endo-beta-N-acetylglucosaminidase (EndoS2) | | Descriptor: | CALCIUM ION, Secreted Endo-beta-N-acetylglucosaminidase (EndoS) | | Authors: | Klontz, E.H, Trastoy, B, Gunther, S, Guerin, M.E, Sundberg, E.J. | | Deposit date: | 2018-07-19 | | Release date: | 2019-02-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Molecular Basis of Broad SpectrumN-Glycan Specificity and Processing of Therapeutic IgG Monoclonal Antibodies by Endoglycosidase S2.
ACS Cent Sci, 5, 2019
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6EI3
 | | Crystal structure of auto inhibited POT family peptide transporter | | Descriptor: | (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, Proton-dependent oligopeptide transporter family protein | | Authors: | Newstead, S, Brinth, A, Vogeley, L, Caffrey, M. | | Deposit date: | 2017-09-17 | | Release date: | 2017-11-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Proton movement and coupling in the POT family of peptide transporters.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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3ML9
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4QO8
 | | Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | | Descriptor: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-06-19 | | Release date: | 2014-07-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
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4QO7
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3ML8
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5IXY
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | | Descriptor: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Chen, Z, Eigenbrot, C. | | Deposit date: | 2016-03-23 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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5IXS
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one | | Descriptor: | (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2016-03-23 | | Release date: | 2016-09-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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2I4H
 | | Structural studies of protein tyrosine phosphatase beta catalytic domain co-crystallized with a sulfamic acid inhibitor | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE, ... | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-08-21 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Acta Crystallogr.,Sect.D, 62, 2006
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2I3U
 | | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | | Descriptor: | Receptor-type tyrosine-protein phosphatase beta | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-08-20 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Acta Crystallogr.,Sect.D, 62, 2006
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2I4E
 | | Structural studies of protein tyrosine phosphatase beta catalytic domain in complex with inhibitors | | Descriptor: | Receptor-type tyrosine-protein phosphatase beta, VANADATE ION | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-08-21 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Acta Crystallogr.,Sect.D, 62, 2006
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2I3R
 | | Engineered catalytic domain of protein tyrosine phosphatase HPTPbeta | | Descriptor: | CHLORIDE ION, Receptor-type tyrosine-protein phosphatase beta | | Authors: | Evdokimov, A.G, Pokross, M.E, Walter, R.L, Mekel, M. | | Deposit date: | 2006-08-20 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Acta Crystallogr.,Sect.D, 62, 2006
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