6HTD
 
 | | Yeast 20S proteasome with human beta2c (S171G) in complex with 4 | | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-03 | | Release date: | 2019-01-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HUU
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6HVW
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with 43 | | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-[(4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HWF
 | | Yeast 20S proteasome beta2-G45A mutant in complex with ONX 0914 | | Descriptor: | (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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5LVU
 | | XiaF (apo) from Streptomyces sp. | | Descriptor: | SULFATE ION, XiaF protein | | Authors: | Kugel, S, Baunach, M, Baer, P, Ishida-Ito, M, Sundaram, S, Xu, Z, Groll, M, Hertweck, C. | | Deposit date: | 2016-09-14 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Cryptic indole hydroxylation by a non-canonical terpenoid cyclase parallels bacterial xenobiotic detoxification.
Nat Commun, 8, 2017
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6SJ8
 | | Methyltransferase MtgA from Desulfitobacterium hafniense in complex with tetrahydrofolate | | Descriptor: | (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one, GLYCEROL, SODIUM ION, ... | | Authors: | Badmann, T, Groll, M. | | Deposit date: | 2019-08-13 | | Release date: | 2019-09-25 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structures in Tetrahydrofolate Methylation in Desulfitobacterial Glycine Betaine Metabolism at Atomic Resolution.
Chembiochem, 21, 2020
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6SJK
 | | Methyltransferase MtgA from Desulfitobacterium hafniense | | Descriptor: | GLYCEROL, Tetrahydromethanopterin S-methyltransferase | | Authors: | Badmann, T, Groll, M. | | Deposit date: | 2019-08-13 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structures in Tetrahydrofolate Methylation in Desulfitobacterial Glycine Betaine Metabolism at Atomic Resolution.
Chembiochem, 21, 2020
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6SJP
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4JK3
 | | PylD holoenzyme (SeMet) | | Descriptor: | MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PylD, ... | | Authors: | Quitterer, F, Beck, P, Bacher, A, Groll, M. | | Deposit date: | 2013-03-09 | | Release date: | 2013-06-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure and Reaction Mechanism of Pyrrolysine Synthase (PylD).
Angew.Chem.Int.Ed.Engl., 52, 2013
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6SJS
 | | Methyltransferase of the MtgA N227A mutant from Desulfitobacterium hafniense in complex with methyl-tetrahydrofolate | | Descriptor: | GLYCEROL, N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID, SODIUM ION, ... | | Authors: | Badmann, T, Groll, M. | | Deposit date: | 2019-08-13 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structures in Tetrahydrofolate Methylation in Desulfitobacterial Glycine Betaine Metabolism at Atomic Resolution.
Chembiochem, 21, 2020
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3UV7
 | | Ec_IspH in complex with buta-2,3-dienyl diphosphate (1300) | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER, buta-2,3-dien-1-yl trihydrogen diphosphate | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-11-29 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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3UPV
 | | TPR2B-domain:pHsp70-complex of yeast Sti1 | | Descriptor: | Heat shock protein SSA4, Heat shock protein STI1 | | Authors: | Schmid, A.B, Lagleder, S, Graewert, M.A, Roehl, A, Hagn, F, Wandinger, S.K, Cox, M.B, Demmer, O, Richter, K, Groll, M, Kessler, H. | | Deposit date: | 2011-11-18 | | Release date: | 2012-01-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The architecture of functional modules in the Hsp90 co-chaperone Sti1/Hop.
Embo J., 31, 2012
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3UV6
 | | Ec_IspH in complex with 4-hydroxybutyl diphosphate (1301) | | Descriptor: | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, 4-hydroxybutyl trihydrogen diphosphate, IRON/SULFUR CLUSTER | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-11-29 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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3UWM
 | | Ec_IspH in complex with 4-oxobutyl diphosphate (1302) | | Descriptor: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, 4-oxobutyl trihydrogen diphosphate, ... | | Authors: | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Schulz, C, Oldfield, E, Groll, M. | | Deposit date: | 2011-12-02 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Nat Commun, 3, 2012
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5MR6
 | | XiaF from Streptomyces sp. in complex with FADH2 and Glycerol | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, XiaF protein | | Authors: | Kugel, S, Baunach, M, Baer, P, Ishida-Ito, M, Sundaram, S, Xu, Z, Groll, M, Hertweck, C. | | Deposit date: | 2016-12-21 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Cryptic indole hydroxylation by a non-canonical terpenoid cyclase parallels bacterial xenobiotic detoxification.
Nat Commun, 8, 2017
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3SZO
 | | IspH:HMBPP complex after 3 minutes X-ray pre-exposure | | Descriptor: | (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | | Authors: | Span, I, Graewert, T, Bacher, A, Eisenreich, W, Groll, M. | | Deposit date: | 2011-07-19 | | Release date: | 2011-11-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of Mutant IspH Proteins Reveal a Rotation of the Substrate's Hydroxymethyl Group during Catalysis.
J.Mol.Biol., 416, 2012
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6HVA
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with 13 | | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-10 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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4J43
 | | PylD holoenzyme | | Descriptor: | MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PylD, ... | | Authors: | Quitterer, F, Beck, P, Bacher, A, Groll, M. | | Deposit date: | 2013-02-06 | | Release date: | 2013-06-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Reaction Mechanism of Pyrrolysine Synthase (PylD).
Angew.Chem.Int.Ed.Engl., 52, 2013
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6HTR
 | | Yeast 20S proteasome with human beta2c (S171G) in complex with 13 | | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, MAGNESIUM ION, PROTEASOME SUBUNIT ALPHA TYPE-1, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HW3
 | | Yeast 20S proteasome in complex with 13 | | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HVV
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with 39 | | Descriptor: | (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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4J4H
 | | PylD in complex with pyrroline-carboxy-lysine and NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, MAGNESIUM ION, N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine, ... | | Authors: | Quitterer, F, Beck, P, Bacher, A, Groll, M. | | Deposit date: | 2013-02-06 | | Release date: | 2013-06-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and Reaction Mechanism of Pyrrolysine Synthase (PylD).
Angew.Chem.Int.Ed.Engl., 52, 2013
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4J4B
 | | PylD in complex with L-lysine-Ne-D-ornithine and NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, MAGNESIUM ION, N~6~-D-ornithyl-L-lysine, ... | | Authors: | Quitterer, F, Beck, P, Bacher, A, Groll, M. | | Deposit date: | 2013-02-06 | | Release date: | 2013-06-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure and Reaction Mechanism of Pyrrolysine Synthase (PylD).
Angew.Chem.Int.Ed.Engl., 52, 2013
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4KTS
 | | Bovine trypsin in complex with microviridin J at pH 8.5 | | Descriptor: | CALCIUM ION, Cationic trypsin, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Quitterer, F, Groll, M, Hertweck, C, Dittmann, E. | | Deposit date: | 2013-05-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Harnessing the evolvability of tricyclic microviridins to dissect protease-inhibitor interactions.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4KTU
 | | Bovine trypsin in complex with microviridin J at pH 6.5 | | Descriptor: | CALCIUM ION, Cationic trypsin, microviridin j | | Authors: | Quitterer, F, Groll, M, Hertweck, C, Dittmann, E. | | Deposit date: | 2013-05-21 | | Release date: | 2014-04-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Harnessing the evolvability of tricyclic microviridins to dissect protease-inhibitor interactions.
Angew.Chem.Int.Ed.Engl., 53, 2014
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