3F7T
 
 | | Structure of active IspH shows a novel fold with a [3Fe-4S] cluster in the catalytic centre | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, FE3-S4 CLUSTER, PHOSPHATE ION, ... | | Authors: | Graewert, T, Eppinger, J, Rohdich, F, Bacher, A, Eisenreich, W, Groll, M. | | Deposit date: | 2008-11-10 | | Release date: | 2009-07-07 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of active IspH enzyme from Escherichia coli provides mechanistic insights into substrate reduction.
Angew.Chem.Int.Ed.Engl., 48, 2009
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7PCE
 | | BurG (apo): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Ketol-acid reductoisomerase, PHOSPHATE ION | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7PCO
 | | BurG E232Q mutant (holo) in complex with 2R,3R-2,3-dihydroxy-6-methyl-heptanoate (12): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | (2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid, GLYCEROL, Ketol-acid reductoisomerase, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7PCC
 | | BurG in complex with Mg2+ and NAD+ (holo): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | GLYCEROL, Ketol-acid reductoisomerase, MAGNESIUM ION, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7PCG
 | | BurG (holo) in complex with cyclopropane-1,1-dicarboxylate (7): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | GLYCEROL, Ketol-acid reductoisomerase, MAGNESIUM ION, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7PCT
 | | BurG E232Q mutant (holo) in complex with enol-oxalacetate (15): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | (~{Z})-2-oxidanylbut-2-enedioic acid, GLYCEROL, Ketol-acid reductoisomerase, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-04 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7PCN
 | | BurG (holo) in complex with gonyenediol (14), trigonic acid (6) and DMS: Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | (2R)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid, (METHYLSULFANYL)METHANE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7PCL
 | | BurG (holo) in complex with 2-hydroxy-2-(hydroxy(isopropyl)amino)acetate (11): Biosynthesis of cyclopropanolrings in bacterial toxins | | Descriptor: | (2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid, Ketol-acid reductoisomerase, MAGNESIUM ION, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7PCM
 | | BurG (holo) in complex with (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate (13): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Ketol-acid reductoisomerase, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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7PCI
 | | BurG (holo) in complex with hydroxypyruvate-enol (8): Biosynthesis of cyclopropanol rings in bacterial toxins | | Descriptor: | (Z)-2,3-bis(oxidanyl)prop-2-enoic acid, IMIDAZOLE, Ketol-acid reductoisomerase, ... | | Authors: | Trottmann, F, Ishida, K, Ishida, M, Kries, H, Groll, M, Hertweck, C. | | Deposit date: | 2021-08-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Pathogenic bacteria remodel central metabolic enzyme to build a cyclopropanol warhead.
Nat.Chem., 14, 2022
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8R05
 | | Photorhabdus lamondii ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.5 A resolution | | Descriptor: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | | Deposit date: | 2023-10-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8R03
 | | Staphylococcus aureus ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.0 A resolution | | Descriptor: | 1,2-ETHANEDIOL, ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | | Deposit date: | 2023-10-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8R04
 | | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active Site Inhibitor Cystargolide A | | Descriptor: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | | Deposit date: | 2023-10-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A.
Angew.Chem.Int.Ed.Engl., 63, 2024
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8QD2
 | | Ayg1p in complex with 1,3-Dihydroxynaphthalene | | Descriptor: | Pigment biosynthesis protein yellowish-green 1, naphthalene-1,3-diol | | Authors: | Schmalhofer, M, Vagstad, A.L, Zhou, Q, Bode, H.B, Groll, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-03-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Polyketide Trimming Shapes Dihydroxynaphthalene-Melanin and Anthraquinone Pigments.
Adv Sci, 11, 2024
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8QDB
 | | Wdyg1p Ser256DHA (PSF) | | Descriptor: | 1,2-ETHANEDIOL, Yellowish-green 1-like protein | | Authors: | Schmalhofer, M, Vagstad, A.L, Zhou, Q, Bode, H.B, Groll, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-03-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Polyketide Trimming Shapes Dihydroxynaphthalene-Melanin and Anthraquinone Pigments.
Adv Sci, 11, 2024
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8QD8
 | | Wdyg1p in complex with 1,3-Dihydroxynaphthalene | | Descriptor: | 1,2-ETHANEDIOL, Yellowish-green 1-like protein, naphthalene-1,3-diol | | Authors: | Schmalhofer, M, Vagstad, A.L, Zhou, Q, Bode, H.B, Groll, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-03-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Polyketide Trimming Shapes Dihydroxynaphthalene-Melanin and Anthraquinone Pigments.
Adv Sci, 11, 2024
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8QD6
 | | AntI Ser245DHA (PMSF) | | Descriptor: | ACETATE ION, Photorhabdus luminescens subsp. laumondii TTO1 complete genome segment 15/17, SODIUM ION, ... | | Authors: | Schmalhofer, M, Vagstad, A.L, Zhou, Q, Bode, H.B, Groll, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-03-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Polyketide Trimming Shapes Dihydroxynaphthalene-Melanin and Anthraquinone Pigments.
Adv Sci, 11, 2024
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7OLO
 | | Dioxygenase AsqJ mutant (V72I) in complex with 2b and glycerol | | Descriptor: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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8QD7
 | | Wdyg1p from W. dermatitidis catalyzes polyketide shortening in the biosynthesis of DHN-melanin | | Descriptor: | Yellowish-green 1-like protein | | Authors: | Schmalhofer, M, Vagstad, A.L, Zhou, Q, Bode, H.B, Groll, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-03-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Polyketide Trimming Shapes Dihydroxynaphthalene-Melanin and Anthraquinone Pigments.
Adv Sci, 11, 2024
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8QD1
 | | Ayg1p from A. fumigatus catalyzes polyketide shortening in the biosynthesis of DHN-melanin | | Descriptor: | Pigment biosynthesis protein yellowish-green 1 | | Authors: | Schmalhofer, M, Vagstad, A.L, Zhou, Q, Bode, H.B, Groll, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-03-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Polyketide Trimming Shapes Dihydroxynaphthalene-Melanin and Anthraquinone Pigments.
Adv Sci, 11, 2024
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8QD4
 | | Ayg1p active site converted to tetrahedral sulfonate ester | | Descriptor: | Pigment biosynthesis protein yellowish-green 1, phenylmethanesulfonic acid | | Authors: | Schmalhofer, M, Vagstad, A.L, Zhou, Q, Bode, H.B, Groll, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-03-13 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Polyketide Trimming Shapes Dihydroxynaphthalene-Melanin and Anthraquinone Pigments.
Adv Sci, 11, 2024
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7OLR
 | | Dioxygenase AsqJ in complex with 2 and alpha-ketoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, 4-Methoxydehydrocyclopeptin, Iron/alpha-ketoglutarate-dependent dioxygenase asqJ, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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7OLL
 | | Dioxygenase AsqJ mutant (V72I) in complex with 2b and Tris | | Descriptor: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BROMIDE ION, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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7OLM
 | | Dioxygenase AsqJ mutant (V72I) in complex with 2b-O-O and Tris | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[(S)-dioxidanyl(phenyl)methyl]-4-methyl-2-oxidanyl-1H-1,4-benzodiazepin-5-one, BROMIDE ION, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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7OLP
 | | Dioxygenase AsqJ mutant (V72I) in complex with 2 and alpha-ketoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, 4-Methoxydehydrocyclopeptin, Iron/alpha-ketoglutarate-dependent dioxygenase asqJ, ... | | Authors: | Auman, D, Mader, S.L, Ecker, F, Dorst, K, Braeuer, A, Widmalm, G, Groll, M, Kaila, V.R.I. | | Deposit date: | 2021-05-20 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ.
J.Am.Chem.Soc., 144, 2022
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