3AGL
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![BU of 3agl by Molmil](/molmil-images/mine/3agl) | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1039 | Descriptor: | (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Pflug, A, Ragozina, J, Uri, A, Bossemeyer, D, Engh, R.A. | Deposit date: | 2010-04-02 | Release date: | 2010-09-01 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions. J.Mol.Biol., 403, 2010
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3AGM
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![BU of 3agm by Molmil](/molmil-images/mine/3agm) | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-670 | Descriptor: | N~2~-{8-OXO-8-[4-(9H-PURIN-6-YL)PIPERAZIN-1-YL]OCTANOYL}-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGININAMIDE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Pflug, A, Ragozina, J, Uri, A, Bossemeyer, D, Engh, R.A. | Deposit date: | 2010-04-02 | Release date: | 2010-09-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions. J.Mol.Biol., 403, 2010
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1MQW
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![BU of 1mqw by Molmil](/molmil-images/mine/1mqw) | Structure of the MT-ADPRase in complex with three Mn2+ ions and AMPCPR, a Nudix enzyme | Descriptor: | ADPR pyrophosphatase, ALPHA-BETA METHYLENE ADP-RIBOSE, MANGANESE (II) ION | Authors: | Kang, L.-W, Gabelli, S.B, Bianchet, M.A, Cunningham, J.E, O'Handley, S.F, Amzel, L.M. | Deposit date: | 2002-09-17 | Release date: | 2003-08-05 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and mechanism of MT-ADPRase, a Nudix hydrolase from Mycobacterium tuberculosis Structure, 11, 2003
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8T4M
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![BU of 8t4m by Molmil](/molmil-images/mine/8t4m) | Closed human HCN1 F186C S264C bound to cAMP, reconstituted in LMNG + SPL | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 | Authors: | Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B. | Deposit date: | 2023-06-09 | Release date: | 2024-06-12 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.16 Å) | Cite: | Structural basis for hyperpolarization-dependent opening of human HCN1 channel. Nat Commun, 15, 2024
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7SUM
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![BU of 7sum by Molmil](/molmil-images/mine/7sum) | Crystal structure of human ligase I with nick duplexes containing cognate A:T | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA ligase 1, DNA(5'-*GP*CP*TP*GP*AP*TP*GP*CP*GP*TP*A-3'), ... | Authors: | Tang, Q, Gulkis, M, McKenna, R, Caglayan, M. | Deposit date: | 2021-11-17 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structures of LIG1 that engage with mutagenic mismatches inserted by pol beta in base excision repair. Nat Commun, 13, 2022
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6RAU
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![BU of 6rau by Molmil](/molmil-images/mine/6rau) | PostS3_Pmar_lig4_WT | Descriptor: | ADENOSINE MONOPHOSPHATE, ATP-dependent DNA ligase, DNA (5'-D(*AP*TP*TP*GP*CP*GP*AP*CP*CP*CP*CP*AP*CP*TP*AP*TP*CP*GP*GP*AP*A)-3'), ... | Authors: | Leiros, H.K.S, Williamson, A. | Deposit date: | 2019-04-08 | Release date: | 2019-07-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structural intermediates of a DNA-ligase complex illuminate the role of the catalytic metal ion and mechanism of phosphodiester bond formation. Nucleic Acids Res., 47, 2019
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7SX5
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![BU of 7sx5 by Molmil](/molmil-images/mine/7sx5) | Crystal structure of ligase I with nick duplexes containing mismatch A:C | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA chain 1, DNA chain 2, ... | Authors: | Tang, Q, Gulkis, M, McKenna, R, Caglayan, M. | Deposit date: | 2021-11-22 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of LIG1 that engage with mutagenic mismatches inserted by pol beta in base excision repair. Nat Commun, 13, 2022
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7SXE
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![BU of 7sxe by Molmil](/molmil-images/mine/7sxe) | Crystal structure of ligase I with nick duplexes containing cognate G:T | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA chain 1, DNA chain 2, ... | Authors: | Tang, Q, Gulkis, M, McKenna, R, Caglayan, M. | Deposit date: | 2021-11-22 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of LIG1 that engage with mutagenic mismatches inserted by pol beta in base excision repair. Nat Commun, 13, 2022
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6RAR
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![BU of 6rar by Molmil](/molmil-images/mine/6rar) | Pmar-Lig_PreS3-Mn | Descriptor: | ADENOSINE MONOPHOSPHATE, ATP-dependent DNA ligase, DNA (5'-D(*TP*TP*CP*CP*GP*AP*CP*AP*GP*TP*GP*GP*GP*GP*TP*CP*GP*CP*AP*AP*T)-3'), ... | Authors: | Leiros, H.K.S, Williamson, A. | Deposit date: | 2019-04-07 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.785 Å) | Cite: | Structural intermediates of a DNA-ligase complex illuminate the role of the catalytic metal ion and mechanism of phosphodiester bond formation. Nucleic Acids Res., 47, 2019
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6RAS
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![BU of 6ras by Molmil](/molmil-images/mine/6ras) | Pmar-Lig_Pre. | Descriptor: | ADENOSINE MONOPHOSPHATE, ATP-dependent DNA ligase, DNA, ... | Authors: | Leiros, H.K.S, Williamson, A. | Deposit date: | 2019-04-07 | Release date: | 2019-07-10 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structural intermediates of a DNA-ligase complex illuminate the role of the catalytic metal ion and mechanism of phosphodiester bond formation. Nucleic Acids Res., 47, 2019
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8POS
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![BU of 8pos by Molmil](/molmil-images/mine/8pos) | Crystal structure of wolbachia leucyl-tRNA synthetase editing domain bound to cmpd9-AMP adduct | Descriptor: | Leucine--tRNA ligase, SULFATE ION, [(1R,3'S,5S,6R,8R)-3'-(aminomethyl)-8-(6-aminopurin-9-yl)-4'-bromanyl-7'-[3-[methyl-(phenylmethyl)amino]propoxy]spiro[2,4,7-trioxa-3$l^{4}-borabicyclo[3.3.0]octane-3,1'-3H-2,1$l^{4}-benzoxaborole]-6-yl]methyl dihydrogen phosphate | Authors: | Palencia, A, Hoffmann, G. | Deposit date: | 2023-07-05 | Release date: | 2024-06-12 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (2.137 Å) | Cite: | Targeting a microbiota Wolbachian aminoacyl-tRNA synthetase to block its pathogenic host. Sci Adv, 10, 2024
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6OZV
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![BU of 6ozv by Molmil](/molmil-images/mine/6ozv) | The structure of condensation and adenylation domains of teixobactin-producing nonribosomal peptide synthetase Txo1 serine module in complex with AMP | Descriptor: | ADENOSINE MONOPHOSPHATE, GLYCEROL, SULFATE ION, ... | Authors: | Tan, K, Zhou, M, Jedrzejczak, R, Babnigg, G, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-05-16 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structures of teixobactin-producing nonribosomal peptide synthetase condensation and adenylation domains. Curr Res Struct Biol, 2, 2020
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6RCE
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![BU of 6rce by Molmil](/molmil-images/mine/6rce) | Pmar-Lig_PreS3 | Descriptor: | ADENOSINE MONOPHOSPHATE, ATP-dependent DNA ligase, DNA (5'-D(*TP*TP*CP*CP*GP*AP*CP*AP*GP*TP*GP*GP*GP*GP*TP*CP*GP*CP*AP*AP*T)-3'), ... | Authors: | Leiros, H.K.S, Williamson, A. | Deposit date: | 2019-04-11 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.946 Å) | Cite: | Structural intermediates of a DNA-ligase complex illuminate the role of the catalytic metal ion and mechanism of phosphodiester bond formation. Nucleic Acids Res., 47, 2019
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1JNK
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![BU of 1jnk by Molmil](/molmil-images/mine/1jnk) | |
4DIN
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![BU of 4din by Molmil](/molmil-images/mine/4din) | Novel Localization and Quaternary Structure of the PKA RI beta Holoenzyme | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Ilouz, R, Bubis, J, Wu, J, Yim, Y.Y, Deal, M.S, Kornev, A.P, Ma, Y, Blumenthal, D.K, Taylor, S.S. | Deposit date: | 2012-01-31 | Release date: | 2012-07-04 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.7 Å) | Cite: | Localization and quaternary structure of the PKA RI Beta holoenzyme Proc.Natl.Acad.Sci.USA, 109, 2012
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5MST
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![BU of 5mst by Molmil](/molmil-images/mine/5mst) | |
8CRJ
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![BU of 8crj by Molmil](/molmil-images/mine/8crj) | Crystal structure of LplA1 in complex with lipoyl-AMP (Listeria monocytogenes) | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(HYDROXY)PHOSPHORYL]ADENOSINE, GLYCEROL, ... | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | Deposit date: | 2023-03-08 | Release date: | 2023-06-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites. Angew.Chem.Int.Ed.Engl., 62, 2023
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1O0B
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8T4Y
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![BU of 8t4y by Molmil](/molmil-images/mine/8t4y) | Human HCN1 F186C S264C C309A bound to cAMP, reconstituted in LMNG + SPL | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 | Authors: | Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B. | Deposit date: | 2023-06-12 | Release date: | 2024-06-19 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.58 Å) | Cite: | Structural basis for hyperpolarization-dependent opening of human HCN1 channel. Nat Commun, 15, 2024
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4Z1I
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![BU of 4z1i by Molmil](/molmil-images/mine/4z1i) | Crystal structure of human Trap1 with AMPPNP | Descriptor: | Heat shock protein 75 kDa, mitochondrial, MAGNESIUM ION, ... | Authors: | Lee, C, Park, H.K, Ryu, J.H, Kang, B.H. | Deposit date: | 2015-03-27 | Release date: | 2015-04-29 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Development of a Mitochondria-Targeted Hsp90 Inhibitor Based on the Crystal Structures of Human TRAP1 J.Am.Chem.Soc., 137, 2015
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8T50
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![BU of 8t50 by Molmil](/molmil-images/mine/8t50) | Open human HCN1 F186C S264C bound to cAMP, reconstituted in LMNG + SPL | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 | Authors: | Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B. | Deposit date: | 2023-06-12 | Release date: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structural basis for hyperpolarization-dependent opening of human HCN1 channel. Nat Commun, 15, 2024
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1O0C
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5N81
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![BU of 5n81 by Molmil](/molmil-images/mine/5n81) | Crystal structure of an engineered TycA variant in complex with an O-propargyl-beta-Tyr-AMP analog | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Tyrocidine synthase 1, ... | Authors: | Niquille, D.L, Hansen, D.A, Mori, T, Fercher, D, Kries, H, Hilvert, D. | Deposit date: | 2017-02-22 | Release date: | 2017-12-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Nonribosomal biosynthesis of backbone-modified peptides. Nat Chem, 10, 2018
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5N82
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![BU of 5n82 by Molmil](/molmil-images/mine/5n82) | Crystal structure of an engineered TycA variant in complex with an beta-Phe-AMP analog | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, Tyrocidine synthase 1, ... | Authors: | Niquille, D.L, Hansen, D.L, Mori, T, Fercher, D, Kries, H, Hilvert, D. | Deposit date: | 2017-02-22 | Release date: | 2017-12-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.708 Å) | Cite: | Nonribosomal biosynthesis of backbone-modified peptides. Nat Chem, 10, 2018
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6NAO
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![BU of 6nao by Molmil](/molmil-images/mine/6nao) | Discovery of a high affinity inhibitor of cGAS | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION | Authors: | Hall, J. | Deposit date: | 2018-12-06 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.23 Å) | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay. PLoS ONE, 12, 2017
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