6NLL
 
 | | 1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14) | | Descriptor: | 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | Deposit date: | 2019-01-08 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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6NLK
 | | 1.85 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 13) | | Descriptor: | 4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione, FE (II) ION, Ferroxidase, ... | | Authors: | Lovell, S, Punchi-Hewage, A, Battaile, K.P, Yao, H, Nammalwar, B, Gnanasekaran, K.K, Bunce, R.A, Reitz, A.B, Rivera, M. | | Deposit date: | 2019-01-08 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity.
J.Am.Chem.Soc., 141, 2019
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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
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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
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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
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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
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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
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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
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8DVQ
 | | CA domain of VanSA histidine kinase | | Descriptor: | CADMIUM ION, Sensor protein VanS | | Authors: | Loll, P.J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
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8DX0
 | | VanSC CA domain | | Descriptor: | Histidine kinase, MAGNESIUM ION | | Authors: | Loll, P.J. | | Deposit date: | 2022-08-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
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8DWZ
 | | CA domain of VanSA histidine kinase, 7 keV data | | Descriptor: | CADMIUM ION, Sensor protein VanS | | Authors: | Loll, P.J. | | Deposit date: | 2022-08-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
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6V0T
 | | Crystal Structure of Catalytic Subunit of Bovine Pyruvate Dehydrogenase Phosphatase 1 - Catalytic Domain | | Descriptor: | MANGANESE (II) ION, SULFATE ION, [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, ... | | Authors: | Guo, Y, Qiu, W, Ernst, S.R, Carroll, D.W, Hackert, M.L. | | Deposit date: | 2019-11-19 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the catalytic subunit of bovine pyruvate dehydrogenase phosphatase.
Acta Crystallogr.,Sect.F, 76, 2020
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7QH2
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5XT6
 | | A sulfur-transferring catalytic intermediate of SufS-SufU complex from Bacillus subtilis | | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-PROPIONIC ACID, Cysteine desulfurase SufS, ZINC ION, ... | | Authors: | Fujishiro, T, Kunichika, K, Takahashi, Y. | | Deposit date: | 2017-06-17 | | Release date: | 2017-12-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Zinc-Ligand Swapping Mediated Complex Formation and Sulfur Transfer between SufS and SufU for Iron-Sulfur Cluster Biogenesis in Bacillus subtilis
J. Am. Chem. Soc., 139, 2017
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6KMA
 | | Crystal structure of SucA with glycolaldehyde-1-13C from Vibrio vulnificus | | Descriptor: | 2-oxidanylethanal, CALCIUM ION, HEXAETHYLENE GLYCOL, ... | | Authors: | Seo, P.W, Kim, J.S. | | Deposit date: | 2019-07-31 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.282 Å) | | Cite: | Understanding the molecular properties of the E1 subunit (SucA) of alpha-ketoglutarate dehydrogenase complex from Vibrio vulnificus for the enantioselective ligation of acetaldehydes into (R)-acetoin.
Catalysis Science And Technology, 2020
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2HD4
 | | Crystal structure of proteinase K inhibited by a lactoferrin octapeptide Gly-Asp-Glu-Gln-Gly-Glu-Asn-Lys at 2.15 A resolution | | Descriptor: | 8-mer Peptide from Lactotransferrin, ACETIC ACID, CALCIUM ION, ... | | Authors: | Prem Kumar, R, Singh, A.K, Singh, N, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2006-06-20 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of proteinase K inhibited by a lactoferrin octapeptide Gly-Asp-Glu-Gln-Gly-Glu-Asn-Lys at 2.15 A resolution
To be Published
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3TA8
 | | Crystal structure HP-NAP from strain YS39 iron loaded (cocrystallization 5mM) | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Neutrophil-activating protein | | Authors: | Tsuruta, O, Yokoyama, H, Fujii, S. | | Deposit date: | 2011-08-03 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A new crystal lattice structure of Helicobacter pylori neutrophil-activating protein (HP-NAP)
Acta Crystallogr.,Sect.F, 68, 2012
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3T9J
 | | Crystal structure HP-NAP from strain YS39 in apo form | | Descriptor: | 1,2-ETHANEDIOL, Neutrophil-activating protein | | Authors: | Tsuruta, O, Yokoyama, H, Fujii, S. | | Deposit date: | 2011-08-03 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A new crystal lattice structure of Helicobacter pylori neutrophil-activating protein (HP-NAP)
Acta Crystallogr.,Sect.F, 68, 2012
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5YGE
 | | ArgA complexed with AceCoA and glutamate | | Descriptor: | ACETYL COENZYME *A, Amino-acid acetyltransferase, CACODYLIC ACID, ... | | Authors: | Yang, X, Wu, L, Ran, Y, Xu, A, Zhang, B, Yang, X, Zhang, R, Rao, Z, Li, J. | | Deposit date: | 2017-09-22 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.039 Å) | | Cite: | Crystal structure of l-glutamate N-acetyltransferase ArgA from Mycobacterium tuberculosis
Biochim. Biophys. Acta, 1865, 2017
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4PV6
 | | Crystal Structure Analysis of Ard1 from Thermoplasma volcanium | | Descriptor: | ACETYL COENZYME *A, COENZYME A, N-terminal acetyltransferase complex subunit [ARD1] | | Authors: | Ma, C, Lee, S.J, Lee, B.J. | | Deposit date: | 2014-03-15 | | Release date: | 2015-01-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Structure of Thermoplasma volcanium Ard1 belongs to N-acetyltransferase family member suggesting multiple ligand binding modes with acetyl coenzyme A and coenzyme A.
Biochim.Biophys.Acta, 1844, 2014
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1V1B
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1JL4
 | | CRYSTAL STRUCTURE OF THE HUMAN CD4 N-TERMINAL TWO DOMAIN FRAGMENT COMPLEXED TO A CLASS II MHC MOLECULE | | Descriptor: | H-2 CLASS II HISTOCOMPATIBILITY ANTIGEN, A-K ALPHA CHAIN, A-K BETA CHAIN, ... | | Authors: | Wang, J.-H, Meijers, R, Reinherz, E.L. | | Deposit date: | 2001-07-15 | | Release date: | 2001-09-19 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (4.3 Å) | | Cite: | Crystal structure of the human CD4 N-terminal two-domain fragment complexed to a class II MHC molecule.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1V1S
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1V19
 | | 2-KETO-3-DEOXYGLUCONATE KINASE FROM THERMUS THERMOPHILUS | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-KETO-3-DEOXYGLUCONATE KINASE | | Authors: | Tahirov, T.H, Inagaki, E. | | Deposit date: | 2004-04-12 | | Release date: | 2004-04-14 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of Thermus Thermophilus 2-Keto-3-Deoxygluconate Kinase: Evidence for Recognition of an Open Chain Substrate
J.Mol.Biol., 340, 2004
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1V1A
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