PDB: 442 resultsInfo pagesStatus searchChemie searchBIRD

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6TN0	Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Descriptor: 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. Deposit date: 2019-12-05 Release date: 2020-10-14 Last modified: 2024-05-15 Method: X-RAY DIFFRACTION (1.905 Å) Cite: Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020
6TMQ	Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Descriptor: DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... Authors: Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. Deposit date: 2019-12-05 Release date: 2020-10-14 Last modified: 2024-05-15 Method: X-RAY DIFFRACTION (2.112 Å) Cite: Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures Commun Chem, 2020
4DZY	Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(S)-2-chloro-3-phenylpropanoic acid complex with ADP Descriptor: (S)-2-chloro-3-phenylpropanoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. Deposit date: 2012-03-01 Release date: 2013-03-27 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.101 Å) Cite: Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase. Proc.Natl.Acad.Sci.USA, 110, 2013
4E02	Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(S)-2-chloro-3-phenylpropanoic acid complex with AMPPNP Descriptor: (S)-2-chloro-3-phenylpropanoic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... Authors: Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. Deposit date: 2012-03-02 Release date: 2013-03-13 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.1547 Å) Cite: Structures of branched-chain alpha-ketoacid dehydrogenase kinase-inhibitor complexes To be Published
4E00	Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with ADP Descriptor: 3,6-dichloro-1-benzothiophene-2-carboxylic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. Deposit date: 2012-03-01 Release date: 2013-03-27 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with ADP To be Published
4E01	Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with AMPPNP Descriptor: 3,6-dichloro-1-benzothiophene-2-carboxylic acid, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... Authors: Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. Deposit date: 2012-03-02 Release date: 2013-03-27 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.97 Å) Cite: Structures of branched-chain alpha-ketoacid dehydrogenase kinase-inhibitor complexes To be Published
7EAT	Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1 Descriptor: 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ... Authors: Orita, T, Doi, S, Iwanaga, T, Adachi, T. Deposit date: 2021-03-08 Release date: 2021-08-04 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
7EBG	Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7 Descriptor: 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Orita, T, Doi, S, Iwanaga, T, Adachi, T. Deposit date: 2021-03-09 Release date: 2021-08-04 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
7EBB	Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2 Descriptor: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Orita, T, Doi, S, Iwanaga, T, Adachi, T. Deposit date: 2021-03-09 Release date: 2021-08-04 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
7EA0	Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1 Descriptor: 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ... Authors: Orita, T, Doi, S, Iwanaga, T, Adachi, T. Deposit date: 2021-03-05 Release date: 2021-08-04 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.34 Å) Cite: Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
7EBH	Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 13 Descriptor: 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE ION, ... Authors: Orita, T, Doi, S, Iwanaga, T, Adachi, T. Deposit date: 2021-03-09 Release date: 2021-08-04 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.96 Å) Cite: Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
7EAS	Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 Descriptor: 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ... Authors: Orita, T, Doi, S, Iwanaga, T, Adachi, T. Deposit date: 2021-03-08 Release date: 2021-08-04 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (1.97 Å) Cite: Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
4H7Q	Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase in complex with alpha-ketoisocaproic acid and ADP Descriptor: 2-OXO-4-METHYLPENTANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. Deposit date: 2012-09-20 Release date: 2013-06-05 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase. Proc.Natl.Acad.Sci.USA, 110, 2013
4H85	Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-alpha-chloroisocaproate complex with ADP Descriptor: ADENOSINE-5'-DIPHOSPHATE, ALPHA-CHLOROISOCAPROIC ACID, MAGNESIUM ION, ... Authors: Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. Deposit date: 2012-09-21 Release date: 2013-06-05 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase. Proc.Natl.Acad.Sci.USA, 110, 2013
4H81	Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/(R)-2-chloro-3-phenylpropanoic acid complex with ADP Descriptor: (2R)-2-chloro-3-phenylpropanoic acid, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Tso, S.C, Chuang, J.L, Gui, W.J, Wynn, R.M, Li, J, Chuang, D.T. Deposit date: 2012-09-21 Release date: 2013-06-05 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase. Proc.Natl.Acad.Sci.USA, 110, 2013
3UR1	The structure of a ternary complex between CheA domains P4 and P5 with CheW and with a truncated fragment of TM14, a chemoreceptor analog from Thermotoga maritima. Descriptor: Chemotaxis protein CheA, Chemotaxis protein CheW, Methyl-accepting chemotaxis protein Authors: Li, X, Crane, B.R, Bilwes, A.M. Deposit date: 2011-11-21 Release date: 2012-03-07 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (4.5 Å) Cite: The structure of native bacterial chemoreceptor arrays Proc.Natl.Acad.Sci.USA, 2012
8SGK	CryoEM structure of Deinococcus radiodurans BphP photosensory module in Pr state Descriptor: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome Authors: Li, H, Li, H. Deposit date: 2023-04-12 Release date: 2024-05-22 Method: ELECTRON MICROSCOPY (3.7 Å) Cite: CryoEM structure of Deinococcus radiodurans BphP photosensory module in Pr state To Be Published
6QRJ	Crystal structure of ShkA full-length in complex with AMPPNP Descriptor: Hybrid kinase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER Authors: Dubey, B.N, Schirmer, T. Deposit date: 2019-02-19 Release date: 2020-01-08 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.65 Å) Cite: Hybrid histidine kinase activation by cyclic di-GMP-mediated domain liberation. Proc.Natl.Acad.Sci.USA, 117, 2020
6J90	Crystal Structure of GyraseB N-Terminal Domain complex with ATP from Salmonella Typhi at 2.2A Resolution Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Kaur, G, Sachdeva, E, Tiwari, P, Gupta, D, Ethayathulla, A.S, Kaur, P. Deposit date: 2019-01-21 Release date: 2020-01-22 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Crystal Structure of GyraseB N-Terminal Domain complex with ATP from Salmonella Typhi at 2.2A Resolution To Be Published
5UHT	Structure of the Thermotoga maritima HK853-BeF3-RR468 complex at pH 5.0 Descriptor: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... Authors: Liu, Y, Rose, J, Jiang, L, Zhou, P. Deposit date: 2017-01-12 Release date: 2017-12-27 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.68 Å) Cite: A pH-gated conformational switch regulates the phosphatase activity of bifunctional HisKA-family histidine kinases. Nat Commun, 8, 2017
7N0E	Co-complex of the histidine kinase region of RetS and the dimerization and histidine phosphotransfer domain of GacS Descriptor: Histidine kinase Authors: Ryan Kaler, K, Schubot, F.D, Nix, J. Deposit date: 2021-05-25 Release date: 2022-03-09 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.3 Å) Cite: RetS inhibits Pseudomonas aeruginosa biofilm formation by disrupting the canonical histidine kinase dimerization interface of GacS. J.Biol.Chem., 297, 2021
6PAJ	Structure of the SrrAB Histidine Kinase DHp-CA domain Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, Sensor protein SrrB Authors: Lopez Redondo, M.L, Marina Moreno, A. Deposit date: 2019-06-11 Release date: 2020-04-22 Last modified: 2020-06-03 Method: X-RAY DIFFRACTION (2 Å) Cite: The SrrAB two-component system regulatesStaphylococcus aureuspathogenicity through redox sensitive cysteines. Proc.Natl.Acad.Sci.USA, 117, 2020
8C5V	Chemotaxis core signalling unit from E protein lysed E. coli cells Descriptor: Chemotaxis protein CheA, Chemotaxis protein CheW, Methyl-accepting chemotaxis protein I Authors: Cassidy, C.K, Qin, Z, Zhang, P. Deposit date: 2023-01-10 Release date: 2023-09-13 Last modified: 2023-11-29 Method: ELECTRON MICROSCOPY (12 Å) Cite: Structure of the native chemotaxis core signaling unit from phage E-protein lysed E. coli cells. Mbio, 14, 2023
7RZW	CryoEM structure of Arabidopsis thaliana phytochrome B Descriptor: 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, Phytochrome B Authors: Li, H, Burgie, E.S, Vierstra, R.D, Li, H. Deposit date: 2021-08-27 Release date: 2022-04-13 Last modified: 2022-04-20 Method: ELECTRON MICROSCOPY (3.3 Å) Cite: Plant phytochrome B is an asymmetric dimer with unique signalling potential. Nature, 604, 2022
7SSI	CRYSTAL STRUCTURE OF THE DESK:DESR-Q10A COMPLEX IN THE PHOSPHOTRANSFER STATE Descriptor: MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, Sensor histidine kinase DesK, ... Authors: Trajtenberg, F, Buschiazzo, A. Deposit date: 2021-11-11 Release date: 2022-11-16 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (3.41 Å) Cite: An allosteric switch ensures efficient unidirectional information transmission by the histidine kinase DesK from Bacillus subtilis. Sci.Signal., 16, 2023

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