6YQJ
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![BU of 6yqj by Molmil](/molmil-images/mine/6yqj) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) | Descriptor: | 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, 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 (1.58 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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6TM4
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![BU of 6tm4 by Molmil](/molmil-images/mine/6tm4) | NatL2 in complex with two molecules of salicylic acid | Descriptor: | 2-HYDROXYBENZOIC ACID, ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, ... | Authors: | Naismith, J.H, Song, H. | Deposit date: | 2019-12-03 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility. Angew.Chem.Int.Ed.Engl., 59, 2020
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1T9G
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![BU of 1t9g by Molmil](/molmil-images/mine/1t9g) | Structure of the human MCAD:ETF complex | Descriptor: | ADENOSINE MONOPHOSPHATE, Acyl-CoA dehydrogenase, medium-chain specific, ... | Authors: | Toogood, H.S, van Thiel, A, Basran, J, Sutcliffe, M.J, Scrutton, N.S, Leys, D. | Deposit date: | 2004-05-17 | Release date: | 2004-06-08 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Extensive domain motion and electron transfer in the human electron transferring flavoprotein-medium chain Acyl-CoA dehydrogenase complex J.Biol.Chem., 279, 2004
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6LOY
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![BU of 6loy by Molmil](/molmil-images/mine/6loy) | crystal structure of alpha-momorcharin in complex with dAMP | Descriptor: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, Ribosome-inactivating protein momordin I | Authors: | Fan, X, Jin, T. | Deposit date: | 2020-01-07 | Release date: | 2020-11-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Atomic-resolution structures of type I ribosome inactivating protein alpha-momorcharin with different substrate analogs. Int.J.Biol.Macromol., 164, 2020
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8THB
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![BU of 8thb by Molmil](/molmil-images/mine/8thb) | Structure of the Saccharomyces cerevisiae PCNA clamp unloader Elg1-RFC complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ELG1 isoform 1, MAGNESIUM ION, ... | Authors: | Zheng, F, Yao, Y.N, Georgescu, R, O'Donnell, M.E, Li, H. | Deposit date: | 2023-07-14 | Release date: | 2024-05-22 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of the PCNA unloader Elg1-RFC. Sci Adv, 10, 2024
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6YPS
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![BU of 6yps by Molmil](/molmil-images/mine/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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5TSH
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![BU of 5tsh by Molmil](/molmil-images/mine/5tsh) | PilB from Geobacter metallireducens bound to AMP-PNP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | McCallum, M, Tammam, S, Khan, A, Burrows, L, Howell, P.L. | Deposit date: | 2016-10-28 | Release date: | 2017-05-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The molecular mechanism of the type IVa pilus motors. Nat Commun, 8, 2017
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7AXV
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![BU of 7axv by Molmil](/molmil-images/mine/7axv) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) | Descriptor: | DIMETHYL SULFOXIDE, 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: | 2020-11-10 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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7AXW
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6O70
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![BU of 6o70 by Molmil](/molmil-images/mine/6o70) | Crystal structure of Csm6 H132A mutant in complex with cA4 by cocrystallization of cA4 and Csm6 H132A mutant | Descriptor: | 2',3'- cyclic AMP, 3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine, Csm6 | Authors: | Jia, N, Patel, D.J. | Deposit date: | 2019-03-07 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | CRISPR-Cas III-A Csm6 CARF Domain Is a Ring Nuclease Triggering Stepwise cA4Cleavage with ApA>p Formation Terminating RNase Activity. Mol.Cell, 75, 2019
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8THC
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![BU of 8thc by Molmil](/molmil-images/mine/8thc) | Structure of the Saccharomyces cerevisiae clamp unloader Elg1-RFC bound to a cracked PCNA | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ELG1 isoform 1, MAGNESIUM ION, ... | Authors: | Zheng, F, Yao, Y.N, Georgescu, R, O'Donnell, M.E, Li, H. | Deposit date: | 2023-07-14 | Release date: | 2024-05-22 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.67 Å) | Cite: | Structure of the PCNA unloader Elg1-RFC. Sci Adv, 10, 2024
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8THD
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![BU of 8thd by Molmil](/molmil-images/mine/8thd) | Structure of the Saccharomyces cerevisiae clamp unloader Elg1-RFC bound to PCNA | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ELG1 isoform 1, MAGNESIUM ION, ... | Authors: | Zheng, F, Yao, Y.N, Georgescu, R, O'Donnell, M.E, Li, H. | Deposit date: | 2023-07-14 | Release date: | 2024-05-22 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.25 Å) | Cite: | Structure of the PCNA unloader Elg1-RFC. Sci Adv, 10, 2024
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5O6M
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6MMQ
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![BU of 6mmq by Molmil](/molmil-images/mine/6mmq) | |
5O6K
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6Z08
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![BU of 6z08 by Molmil](/molmil-images/mine/6z08) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol | Descriptor: | P-NITROPHENOL, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2020-05-08 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 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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6Z44
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![BU of 6z44 by Molmil](/molmil-images/mine/6z44) | Crystal structure of the cAMP-dependent protein kinase A in complex with phenol | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, PHENOL, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-05-22 | Release date: | 2020-12-09 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.38 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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6ZN0
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![BU of 6zn0 by Molmil](/molmil-images/mine/6zn0) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-07-06 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.59 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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8OTO
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6PB4
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6PB5
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6PB6
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7UQ1
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![BU of 7uq1 by Molmil](/molmil-images/mine/7uq1) | The X-ray crystal structure of the N-terminal domain of Staphylococcus aureus Fatty Acid Kinase A (FakA, residues 1-208) in complex with AMP and a single Mg ion at the dinuclear binding site | Descriptor: | ADENOSINE MONOPHOSPHATE, Fatty Acid Kinase A, GLYCEROL, ... | Authors: | Cuypers, M.G, Subramanian, C, Seetharaman, J, Rock, C.O, White, S.W. | Deposit date: | 2022-04-18 | Release date: | 2022-05-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Domain architecture and catalysis of the Staphylococcus aureus fatty acid kinase. J.Biol.Chem., 298, 2022
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6OMS
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![BU of 6oms by Molmil](/molmil-images/mine/6oms) | Arabidopsis GH3.12 with Chorismate | Descriptor: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid, 4-substituted benzoates-glutamate ligase GH3.12, ADENOSINE MONOPHOSPHATE | Authors: | Zubieta, C, Westfall, C.S, Holland, C.K, Jez, J.M. | Deposit date: | 2019-04-19 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.942 Å) | Cite: | Brassicaceae-specific Gretchen Hagen 3 acyl acid amido synthetases conjugate amino acids to chorismate, a precursor of aromatic amino acids and salicylic acid. J.Biol.Chem., 294, 2019
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6OFB
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![BU of 6ofb by Molmil](/molmil-images/mine/6ofb) | Crystal structure of human glutamine-dependent NAD+ synthetase complexed with NaAD+, AMP, pyrophosphate, and Mg2+ | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, Glutamine-dependent NAD(+) synthetase, ... | Authors: | Chuenchor, W, Doukov, T.I, Gerratana, B. | Deposit date: | 2019-03-28 | Release date: | 2020-01-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.84 Å) | Cite: | Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+synthetases. Nat Commun, 11, 2020
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