8I0C
 
 | | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S0703 | | Descriptor: | 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jiang, J, He, S, Liu, Y, Fang, P, Sun, H. | | Deposit date: | 2023-01-10 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment.
J.Med.Chem., 66, 2023
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5IE2
 | | Crystal structure of a plant enzyme | | Descriptor: | ACETIC ACID, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Fan, M.R, Li, M, Chang, W.R. | | Deposit date: | 2016-02-24 | | Release date: | 2016-12-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structures of Arabidopsis thaliana Oxalyl-CoA Synthetase Essential for Oxalate Degradation
Mol Plant, 9, 2016
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5IE0
 | | Crystal structure of a plant enzyme | | Descriptor: | Oxalate--CoA ligase, S,R MESO-TARTARIC ACID | | Authors: | Ran, M.R, Li, M, Chang, W.R. | | Deposit date: | 2016-02-24 | | Release date: | 2016-12-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Arabidopsis thaliana Oxalyl-CoA Synthetase Essential for Oxalate Degradation
Mol Plant, 9, 2016
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7N91
 | | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | | Descriptor: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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7N93
 | | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | | Descriptor: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | Authors: | Mochalkin, I. | | Deposit date: | 2021-06-16 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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5MQS
 | | Sialidase BT_1020 | | Descriptor: | Beta-L-arabinobiosidase, CALCIUM ION, SODIUM ION, ... | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MQR
 | | Sialidase BT_1020 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-L-arabinobiosidase, ... | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-22 | | Last modified: | 2017-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MQP
 | | Glycoside hydrolase BT_1002 | | Descriptor: | CALCIUM ION, Glycoside hydrolase BT_1002 | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The most complex carbohydrate known is degraded in the human gut by single organisms and not bacterial consortia
To Be Published
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5MT2
 | | Glycoside hydrolase BT_0996 | | Descriptor: | Beta-galactosidase, GLYCEROL | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2017-01-06 | | Release date: | 2017-03-22 | | Last modified: | 2017-08-30 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MUJ
 | | BT0996 RGII Chain B Complex | | Descriptor: | ACETATE ION, Beta-galactosidase, alpha-L-rhamnopyranose-(1-2)-[alpha-L-rhamnopyranose-(1-3)]alpha-L-arabinopyranose-(1-4)-[4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fucopyranose-(1-2)]beta-D-galactopyranose-(1-2)-alpha-D-aceric acid-(1-4)-alpha-L-rhamnopyranose-(1-3)-3-C-(hydroxylmethyl)-alpha-D-erythrofuranose | | Authors: | Cartmell, A, Basle, A, Ndeh, D, Luis, A.S, Venditto, I, Labourel, A, Rogowski, A, Gilbert, H.J. | | Deposit date: | 2017-01-13 | | Release date: | 2017-04-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MSX
 | | Glycoside hydrolase BT_3662 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2017-01-06 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MUI
 | | Glycoside hydrolase BT_0996 | | Descriptor: | Beta-galactosidase, beta-L-arabinofuranose-(1-2)-alpha-L-rhamnopyranose-(1-2)-[alpha-L-rhamnopyranose-(1-3)]alpha-L-arabinopyranose-(1-4)-[4-O-[(1R)-1-hydroxyethyl]-2-O-methyl-alpha-L-fucopyranose-(1-2)]beta-D-galactopyranose-(1-2)-alpha-D-aceric acid-(1-3)-alpha-L-rhamnopyranose | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2017-01-13 | | Release date: | 2017-03-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MWK
 | | Glycoside hydrolase BT_0986 | | Descriptor: | BROMIDE ION, CALCIUM ION, Glycoside hydrolase family 2, ... | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2017-01-18 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MQN
 | | Glycoside hydrolase BT_0986 | | Descriptor: | CALCIUM ION, Glycosyl hydrolases family 2, sugar binding domain | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MQO
 | | Glycoside hydrolase BT_1003 | | Descriptor: | Non-reducing end beta-L-arabinofuranosidase | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MSY
 | | Glycoside hydrolase BT_1012 | | Descriptor: | AMMONIA, Glycoside hydrolase, PHOSPHATE ION | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2017-01-06 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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5MQM
 | | Glycoside hydrolase BT_0986 | | Descriptor: | CALCIUM ION, D-rhamnopyranose tetrazole, Glycosyl hydrolases family 2, ... | | Authors: | Basle, A, Ndeh, D, Rogowski, A, Cartmell, A, Luis, A.S, Venditto, I, Labourel, A, Gilbert, H.J. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-22 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Complex pectin metabolism by gut bacteria reveals novel catalytic functions.
Nature, 544, 2017
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8I4S
 | | the complex structure of SARS-CoV-2 Mpro with D8 | | Descriptor: | 3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one, ORF1a polyprotein | | Authors: | Lu, M. | | Deposit date: | 2023-01-21 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of quinazolin-4-one-based non-covalent inhibitors targeting the severe acute respiratory syndrome coronavirus 2 main protease (SARS-CoV-2 M pro ).
Eur.J.Med.Chem., 257, 2023
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8GU4
 | | Poly(ethylene terephthalate) hydrolase (IsPETase)-linker | | Descriptor: | Poly(ethylene terephthalate) hydrolase | | Authors: | Xiao, Y.J, Wang, Z.F. | | Deposit date: | 2022-09-09 | | Release date: | 2022-11-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Biodegradation of highly crystallized poly(ethylene terephthalate) through cell surface codisplay of bacterial PETase and hydrophobin.
Nat Commun, 13, 2022
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8GU5
 | | Wild type poly(ethylene terephthalate) hydrolase | | Descriptor: | Poly(ethylene terephthalate) hydrolase | | Authors: | Xiao, Y.J, Wang, Z.F. | | Deposit date: | 2022-09-09 | | Release date: | 2022-11-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Biodegradation of highly crystallized poly(ethylene terephthalate) through cell surface codisplay of bacterial PETase and hydrophobin.
Nat Commun, 13, 2022
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6OPK
 | | Phosphorylated ERK2 with Vertex-11e | | Descriptor: | 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Rudolph, J. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OQO
 | | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | | Descriptor: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | | Authors: | Murray, J.M, Boenig, G.D.L. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.977 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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6OQL
 | | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | | Authors: | Murray, J.M. | | Deposit date: | 2019-04-26 | | Release date: | 2020-07-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.707 Å) | | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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4YRB
 | | mouse TDH mutant R180K with NAD+ bound | | Descriptor: | L-threonine 3-dehydrogenase, mitochondrial, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | He, C, Li, F. | | Deposit date: | 2015-03-14 | | Release date: | 2016-02-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Structural insights on mouse l-threonine dehydrogenase: A regulatory role of Arg180 in catalysis
J.Struct.Biol., 192, 2015
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4YRA
 | | mouse TDH in the apo form | | Descriptor: | L-threonine 3-dehydrogenase, mitochondrial | | Authors: | He, C, Li, F. | | Deposit date: | 2015-03-14 | | Release date: | 2016-02-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural insights on mouse l-threonine dehydrogenase: A regulatory role of Arg180 in catalysis
J.Struct.Biol., 192, 2015
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