6DKM
 
 | | DHD131 | | Descriptor: | DHD131_A, DHD131_B | | Authors: | Bick, M.J, Chen, Z, Baker, D. | | Deposit date: | 2018-05-29 | | Release date: | 2018-12-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Programmable design of orthogonal protein heterodimers.
Nature, 565, 2019
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6DM9
 | | DHD15_extended | | Descriptor: | DHD15_extended_A, DHD15_extended_B, SULFATE ION | | Authors: | Bick, M.J, Chen, Z, Baker, D. | | Deposit date: | 2018-06-04 | | Release date: | 2018-12-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Programmable design of orthogonal protein heterodimers.
Nature, 565, 2019
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4CFO
 | | Structure of Lytic Transglycosylase MltC from Escherichia coli in complex with tetrasaccharide at 2.9 A resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranoside, MLTC | | Authors: | Artola-Recolons, C, Bernardo-Garcia, N, Mobashery, S, Hermoso, J.A. | | Deposit date: | 2013-11-19 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure and Cell Wall Cleavage by Modular Lytic Transglycosylase Mltc of Escherichia Coli.
Acs Chem.Biol., 9, 2014
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4CFP
 | | Crystal structure of MltC in complex with tetrasaccharide at 2.15 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside, CITRIC ACID, HEXAETHYLENE GLYCOL, ... | | Authors: | Bernardo-Garcia, N, Artola-Recolons, C, Hermoso, J.A. | | Deposit date: | 2013-11-19 | | Release date: | 2014-07-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure and Cell Wall Cleavage by Modular Lytic Transglycosylase Mltc of Escherichia Coli.
Acs Chem.Biol., 9, 2014
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8UPV
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 33 | | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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8UPS
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 5 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | | Authors: | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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8UPW
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 34 | | Descriptor: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-23 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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8UTE
 | | Structure of SARS-Cov2 3CLPro in complex with Compound 27 | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | | Authors: | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | | Deposit date: | 2023-10-31 | | Release date: | 2024-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic.
J.Med.Chem., 67, 2024
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4CHX
 | | Crystal structure of MltC in complex with disaccharide pentapeptide DHl89 | | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Membrane-bound lytic murein transglycosylase C, ... | | Authors: | Artola-Recolons, C, Bernardo-Garcia, N, Hermoso, J.A. | | Deposit date: | 2013-12-04 | | Release date: | 2014-07-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure and Cell Wall Cleavage by Modular Lytic Transglycosylase Mltc of Escherichia Coli.
Acs Chem.Biol., 9, 2014
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2QWD
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4C5F
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1GIJ
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR | | Descriptor: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Ikuta, M, Nishimura, S. | | Deposit date: | 2001-02-06 | | Release date: | 2002-02-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein.
J.Biol.Chem., 276, 2002
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1GII
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR | | Descriptor: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Ikuta, M, Nishimura, S. | | Deposit date: | 2001-02-06 | | Release date: | 2002-02-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein.
J.Biol.Chem., 276, 2001
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1GIH
 | | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR | | Descriptor: | 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Ikuta, M, Nishimura, S. | | Deposit date: | 2001-02-06 | | Release date: | 2002-02-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein.
J.Biol.Chem., 276, 2001
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8ETR
 | | CryoEM Structure of NLRP3 NACHT domain in complex with G2394 | | Descriptor: | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Murray, J.M, Johnson, M.C. | | Deposit date: | 2022-10-17 | | Release date: | 2022-11-02 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor.
J.Med.Chem., 65, 2022
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6LF1
 | | SeviL, a GM1b/asialo-GM1 binding lectin | | Descriptor: | CHLORIDE ION, SeviL | | Authors: | Kamata, K, Ozeki, Y, Park, S.-Y, Tame, J.R.H. | | Deposit date: | 2019-11-28 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The structure of SeviL, a GM1b/asialo-GM1 binding R-type lectin from the mussel Mytilisepta virgata.
Sci Rep, 10, 2020
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6LF2
 | | SeviL bound to asialo-GM1 saccharide | | Descriptor: | SeviL, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Kamata, K, Ozeki, Y, Park, S.-Y, Tame, J.R.H. | | Deposit date: | 2019-11-28 | | Release date: | 2020-12-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The structure of SeviL, a GM1b/asialo-GM1 binding R-type lectin from the mussel Mytilisepta virgata.
Sci Rep, 10, 2020
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6L98
 | | Crystalline cast nephropathy-causing Bence-Jones protein AK: An entire immunoglobulin lambda light chain dimer | | Descriptor: | Bence-Jones protein lambda light chain AK | | Authors: | Nakagaki, T, Noguchi, K, Yohda, M, Odaka, M, Wakui, H, Matsumura, H. | | Deposit date: | 2019-11-08 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Multiple Myeloma-Associated Ig Light Chain Crystalline Cast Nephropathy.
Kidney Int Rep, 5, 2020
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8EGQ
 | | Branched chain ketoacid dehydrogenase kinase complexes | | Descriptor: | (2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine, ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | | Authors: | Liu, S. | | Deposit date: | 2022-09-13 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.955 Å) | | Cite: | Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
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8EGD
 | | Branched chain ketoacid dehydrogenase kinase in complex with inhibitor | | Descriptor: | 5-(4-methoxyphenyl)-1H-tetrazole, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2022-09-12 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.047 Å) | | Cite: | Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
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8EGU
 | | Branched chain ketoacid dehydrogenase kinase complexes | | Descriptor: | (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid, ADENOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | | Authors: | Liu, S. | | Deposit date: | 2022-09-13 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.923 Å) | | Cite: | Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
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8EGF
 | | Branched chain ketoacid dehydrogenase kinase in complex with inhibitor | | Descriptor: | (5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole, ADENOSINE-5'-DIPHOSPHATE, POTASSIUM ION, ... | | Authors: | Liu, S. | | Deposit date: | 2022-09-12 | | Release date: | 2023-03-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
J.Biol.Chem., 299, 2023
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8F5F
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | (2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-14 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.149 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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8F5J
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-14 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.545 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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8F5S
 | | human branched chain ketoacid dehydrogenase kinase in complex with inhibitors | | Descriptor: | (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Liu, S, Roth Flach, R, Bollinger, E, Filipski, K. | | Deposit date: | 2022-11-15 | | Release date: | 2023-07-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.793 Å) | | Cite: | Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Nat Commun, 14, 2023
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