6S9X
| Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{H}-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide | Authors: | Landel, I, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-15 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Covalent-Allosteric Inhibitors to Achieve Akt Isoform-Selectivity. Angew.Chem.Int.Ed.Engl., 58, 2019
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6Y8Y
| Structure of Baltic Herring (Clupea Harengus) Phosphoglucomutase 5 (PGM5) with bound Glucose-1-Phosphate | Descriptor: | 1-O-phosphono-alpha-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | Authors: | Gustafsson, R, Eckhard, U, Selmer, M. | Deposit date: | 2020-03-06 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure and Characterization of Phosphoglucomutase 5 from Atlantic and Baltic Herring-An Inactive Enzyme with Intact Substrate Binding. Biomolecules, 10, 2020
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7E0Z
| Crystal structure of PKAc-PLN complex | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PLN, ... | Authors: | Qin, J, Yuchi, Z. | Deposit date: | 2021-01-28 | Release date: | 2022-04-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.162 Å) | Cite: | Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy. Elife, 11, 2022
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7E12
| Crystal structure of PKAc-A11E complex | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, THR-ARG-SER-GLU-ILE-ARG-ARG-ALA-SER-THR-ILE-GLU, ... | Authors: | Qin, J, Lin, L, Yuchi, Z. | Deposit date: | 2021-01-28 | Release date: | 2022-04-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy. Elife, 11, 2022
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7E11
| Crystal structure of PKAc-PLN R9C complex | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, PLN, ... | Authors: | Qin, J, Lin, L, Yuchi, Z. | Deposit date: | 2021-01-28 | Release date: | 2022-04-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.43 Å) | Cite: | Structures of PKA-phospholamban complexes reveal a mechanism of familial dilated cardiomyopathy. Elife, 11, 2022
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4X22
| Crystal structure of Leptospira Interrogans Triosephosphate Isomerase (LiTIM) | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, Triosephosphate isomerase | Authors: | Pareek, V, Balaram, P, Murthy, M.R.N. | Deposit date: | 2014-11-25 | Release date: | 2016-02-10 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.084 Å) | Cite: | Connecting Active-Site Loop Conformations and Catalysis in Triosephosphate Isomerase: Insights from a Rare Variation at Residue 96 in the Plasmodial Enzyme Chembiochem, 17, 2016
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6SEH
| Recognition and processing of branched DNA substrates by Slx1-Slx4 nuclease | Descriptor: | Structure-specific endonuclease subunit SLX1, Structure-specific endonuclease subunit SLX4, ZINC ION | Authors: | Gaur, V, Zajko, W, Nirwal, S, Szlachcic, A, Gapinska, M, Nowotny, M. | Deposit date: | 2019-07-30 | Release date: | 2019-09-25 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Recognition and processing of branched DNA substrates by Slx1-Slx4 nuclease. Nucleic Acids Res., 47, 2019
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6YNT
| Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | Deposit date: | 2020-04-14 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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4GIG
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6YNA
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-13 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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6SKL
| Cryo-EM structure of the CMG Fork Protection Complex at a replication fork - Conformation 1 | Descriptor: | Cell division control protein 45, Chromosome segregation in meiosis protein 3, DNA fork, ... | Authors: | Yeeles, J, Baretic, D, Jenkyn-Bedford, M. | Deposit date: | 2019-08-16 | Release date: | 2020-05-06 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Cryo-EM Structure of the Fork Protection Complex Bound to CMG at a Replication Fork. Mol.Cell, 78, 2020
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4WX4
| Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCINE, N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide, ... | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (1.03 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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6YQK
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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4WXJ
| Drosophila muscle GluRIIB complex with glutamate | Descriptor: | GLUTAMIC ACID, Glutamate receptor IIB,Glutamate receptor IIB | Authors: | Dharkar, P, Mayer, M.L. | Deposit date: | 2014-11-13 | Release date: | 2015-04-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Functional reconstitution of Drosophila melanogaster NMJ glutamate receptors. Proc.Natl.Acad.Sci.USA, 112, 2015
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6YPS
| Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine | Descriptor: | 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2020-04-16 | Release date: | 2020-12-09 | Last modified: | 2020-12-30 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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4WX6
| Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor | Descriptor: | N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide, PVI, Protease | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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4X20
| Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | Descriptor: | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Parris, K.D. | Deposit date: | 2014-11-25 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem., 57, 2014
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5ZCW
| Structure of the Methanosarcina mazei class II CPD-photolyase in complex with intact, phosphodiester linked, CPD-lesion | Descriptor: | 5'-D(*AP*TP*CP*GP*GP*CP*(TTD)P*CP*GP*CP*GP*CP*AP*A)-3', 5'-D(*TP*GP*CP*GP*CP*GP*AP*AP*GP*CP*CP*GP*AP*T)-3', ACETATE ION, ... | Authors: | Maestre-Reyna, M, Bessho, Y. | Deposit date: | 2018-02-21 | Release date: | 2018-08-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Twist and turn: a revised structural view on the unpaired bubble of class II CPD photolyase in complex with damaged DNA. IUCrJ, 5, 2018
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4G69
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4X1I
| Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | Descriptor: | 2-methyl-L-alanyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Parris, K.D. | Deposit date: | 2014-11-24 | Release date: | 2015-03-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications. J.Med.Chem., 57, 2014
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1HME
| STRUCTURE OF THE HMG BOX MOTIF IN THE B-DOMAIN OF HMG1 | Descriptor: | HIGH MOBILITY GROUP PROTEIN FRAGMENT-B | Authors: | Weir, H.M, Kraulis, P.J, Hill, C.S, Raine, A.R.C, Laue, E.D, Thomas, J.O. | Deposit date: | 1994-02-10 | Release date: | 1994-05-31 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structure of the HMG box motif in the B-domain of HMG1. EMBO J., 12, 1993
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4WX7
| Crystal structure of adenovirus 8 protease with a nitrile inhibitor | Descriptor: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease | Authors: | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | Deposit date: | 2014-11-13 | Release date: | 2015-01-14 | Last modified: | 2015-01-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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4X1Y
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6SLG
| HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | Authors: | Breed, J, Phillips, C. | Deposit date: | 2019-08-19 | Release date: | 2019-11-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem., 62, 2019
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6YQI
| Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) | Descriptor: | cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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