4XW6
 
 | | X-ray structure of PKAc with ADP, free phosphate ion, CP20, magnesium ions | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Gerlits, O, Tian, J, Das, A, Taylor, S, Langan, P, Heller, T.W, Kovalevsky, A. | | Deposit date: | 2015-01-28 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.
J.Biol.Chem., 290, 2015
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4Y21
 | | Crystal Structure of Munc13-1 MUN domain | | Descriptor: | Protein unc-13 homolog A | | Authors: | Yang, X.Y, Wang, S, Sheng, Y, Zhang, M, Zou, W.J, Wu, L.J, Kang, L.J, Rizo, J, Zhang, R.G, Xu, T, Ma, C. | | Deposit date: | 2015-02-09 | | Release date: | 2015-06-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Syntaxin opening by the MUN domain underlies the function of Munc13 in synaptic-vesicle priming.
Nat.Struct.Mol.Biol., 22, 2015
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7PRR
 | | Structure of the ligand binding domain of the PctD (PA4633) chemoreceptor of Pseudomonas aeruginosa PAO1 in complex with acetylcholine | | Descriptor: | ACETYLCHOLINE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Matilla, M.A, Martin-Mora, D, Krell, T. | | Deposit date: | 2021-09-22 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Chemotaxis of the Human Pathogen Pseudomonas aeruginosa to the Neurotransmitter Acetylcholine.
Mbio, 13, 2022
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7PRQ
 | | Structure of the ligand binding domain of the PctD (PA4633) chemoreceptor of Pseudomonas aeruginosa PAO1 in complex with choline. | | Descriptor: | 1,2-ETHANEDIOL, CHOLINE ION, GLYCEROL, ... | | Authors: | Gavira, J.A, Matilla, M.A, Martin-Mora, D, Krell, T. | | Deposit date: | 2021-09-22 | | Release date: | 2022-05-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Chemotaxis of the Human Pathogen Pseudomonas aeruginosa to the Neurotransmitter Acetylcholine.
Mbio, 13, 2022
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7A56
 | | Schmallenberg Virus Envelope Glycoprotein Gc Fusion Domains in Postfusion Conformation | | Descriptor: | CHLORIDE ION, Envelopment polyprotein, PHOSPHATE ION, ... | | Authors: | Hellert, J, Guardado-Calvo, P, Rey, F.A. | | Deposit date: | 2020-08-20 | | Release date: | 2021-09-01 | | Last modified: | 2023-03-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure, function, and evolution of the Orthobunyavirus membrane fusion glycoprotein.
Cell Rep, 42, 2023
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7A57
 | | La Crosse Virus Envelope Glycoprotein Gc W1066H Mutant Fusion Domains in Postfusion Conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Envelopment polyprotein | | Authors: | Hellert, J, Guardado-Calvo, P, Rey, F.A. | | Deposit date: | 2020-08-20 | | Release date: | 2021-09-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.155 Å) | | Cite: | Structure, function, and evolution of the Orthobunyavirus membrane fusion glycoprotein.
Cell Rep, 42, 2023
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4XW5
 | | X-ray structure of PKAc with ATP, CP20, calcium ions | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Gerlits, O, Tian, J, Das, A, Taylor, S, Langan, P, Heller, T.W, Kovalevsky, A. | | Deposit date: | 2015-01-28 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.
J.Biol.Chem., 290, 2015
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7PID
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIE
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.427 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIF
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.395 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIH
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.374 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIG
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PNS
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-09-07 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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6SOX
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-aminocarbonylbenzoic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2019-08-30 | | Release date: | 2020-09-09 | | 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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4X9R
 | | PLK-1 polo-box domain in complex with Bioactive Imidazolium-containing phosphopeptide macrocycle 3B | | Descriptor: | Phosphopeptide macrocycle 3B, Serine/threonine-protein kinase PLK1 | | Authors: | Grant, R.A, Qian, W.-J, Yaffe, M.B, Burke, T.R. | | Deposit date: | 2014-12-11 | | Release date: | 2015-07-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.398 Å) | | Cite: | Neighbor-directed histidine N ( tau )-alkylation: A route to imidazolium-containing phosphopeptide macrocycles.
Biopolymers, 104, 2015
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6MM5
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6MM7
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6MM6
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6MM8
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6SNN
 | | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid | | Descriptor: | BENZOIC ACID, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Oebbeke, M, Merkl, S, Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2019-08-27 | | Release date: | 2020-09-09 | | Last modified: | 2020-12-30 | | Method: | X-RAY DIFFRACTION (1.817 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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1FDG
 | | BINDING OF A MACROCYCLIC BISACRIDINE AND AMETANTRONE TO CGTACG INVOLVES SIMILAR UNUSUAL INTERCALATION PLATFORMS (AMETANTRONE COMPLEX) | | Descriptor: | 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUINONE, COBALT (II) ION, DNA (5'-D(*CP*GP*TP*AP*CP*G)-3'), ... | | Authors: | Yang, X.-L, Robinson, H, Gao, Y.-G, Wang, A.H.-J. | | Deposit date: | 2000-07-20 | | Release date: | 2000-08-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Binding of a macrocyclic bisacridine and ametantrone to CGTACG involves similar unusual intercalation platforms.
Biochemistry, 39, 2000
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4XW4
 | | X-ray structure of PKAc with AMPPNP, SP20, calcium ions | | Descriptor: | CALCIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Gerlits, O, Tian, J, Das, A, Taylor, S, Langan, P, Heller, T.W, Kovalevsky, A. | | Deposit date: | 2015-01-28 | | Release date: | 2015-05-06 | | Last modified: | 2015-07-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.
J.Biol.Chem., 290, 2015
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7QHB
 | | Active state of GluA1/2 in complex with TARP gamma 8, L-glutamate and CTZ | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate, CYCLOTHIAZIDE, ... | | Authors: | Herguedas, B, Kohegyi, B, Zhang, D, Greger, I.H. | | Deposit date: | 2021-12-11 | | Release date: | 2022-02-23 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Mechanisms underlying TARP modulation of the GluA1/2-gamma 8 AMPA receptor.
Nat Commun, 13, 2022
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7QHH
 | | Desensitized state of GluA1/2 AMPA receptor in complex with TARP-gamma 8 (TMD-LBD) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate, GLUTAMIC ACID, ... | | Authors: | Herguedas, B, Kohegyi, B, Dohrke, J.N, Watson, J.F, Zhang, D, Ho, H, Shaikh, S, Lape, R, Krieger, J.M, Greger, I.H. | | Deposit date: | 2021-12-12 | | Release date: | 2022-02-23 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mechanisms underlying TARP modulation of the GluA1/2-gamma 8 AMPA receptor.
Nat Commun, 13, 2022
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7BEY
 | | Het-N2-SO3- - De novo designed three-helix heterodimer with Cysteine S-sulfate at the N2 position of the alpha-helix | | Descriptor: | 'Cys-N2-SO3-' Strand, 'Positive' Strand, SULFATE ION | | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V. | | Deposit date: | 2021-01-06 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site.
J.Am.Chem.Soc., 143, 2021
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