6S5J
 
 | | Strictosidine Synthase from Ophiorrhiza pumila in complex with (S)-1-Ethyl-2,3,4,9-tetrahydro-1H-beta-carboline | | Descriptor: | (1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, Strictosidine synthase | | Authors: | Eger, E, Sharma, M, Kroutil, W, Grogan, G. | | Deposit date: | 2019-07-01 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Inverted Binding of Non-natural Substrates in Strictosidine Synthase Leads to a Switch of Stereochemical Outcome in Enzyme-Catalyzed Pictet-Spengler Reactions.
J.Am.Chem.Soc., 142, 2020
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6S5Q
 | | Strictosidine Synthase from Ophiorrhiza pumila in complex with (S)-1-isobutyl-2,3,4,9-tetrahydro-1H-beta-carboline | | Descriptor: | (1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, Strictosidine synthase | | Authors: | Eger, E, Sharma, M, Kroutil, W, Grogan, G. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Inverted Binding of Non-natural Substrates in Strictosidine Synthase Leads to a Switch of Stereochemical Outcome in Enzyme-Catalyzed Pictet-Spengler Reactions.
J.Am.Chem.Soc., 142, 2020
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6S5M
 | | Strictosidine Synthase from Ophiorrhiza pumila in complex with (S)-1-n-propyl-2,3,4,9-tetrahydro-1H-beta-carboline | | Descriptor: | (1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, Strictosidine synthase | | Authors: | Eger, E, Sharma, M, Kroutil, W, Grogan, G. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inverted Binding of Non-natural Substrates in Strictosidine Synthase Leads to a Switch of Stereochemical Outcome in Enzyme-Catalyzed Pictet-Spengler Reactions.
J.Am.Chem.Soc., 142, 2020
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3IQE
 | | Structure of F420 dependent methylene-tetrahydromethanopterin dehydrogenase in complex with methylene-tetrahydromethanopterin and coenzyme F420 | | Descriptor: | 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN, CALCIUM ION, COENZYME F420, ... | | Authors: | Ceh, K.E, Demmer, U, Warkentin, E, Moll, J, Thauer, R.K, Shima, S, Ermler, U. | | Deposit date: | 2009-08-20 | | Release date: | 2009-10-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of the hydride transfer mechanism in F(420)-dependent methylenetetrahydromethanopterin dehydrogenase
Biochemistry, 48, 2009
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7B4R
 | | Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea | | Descriptor: | COENZYME A, MANGANESE (II) ION, N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea, ... | | Authors: | Maveyraud, L, Carivenc, C, Blanger, C, Mourey, L. | | Deposit date: | 2020-12-02 | | Release date: | 2021-11-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Phosphopantetheinyl transferase binding and inhibition by amidino-urea and hydroxypyrimidinethione compounds.
Sci Rep, 11, 2021
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7B4S
 | | Structure of the 4'-phosphopantetheinyl transferase PptAb from Mycobacterium abscessus in complex with Coenzyme A and compound 153786 from the NCI Open Database | | Descriptor: | 5-[(4-chlorophenyl)methyl]-6-[[2-(dimethylamino)ethylamino]methyl]-4-oxidanyl-1~{H}-pyrimidine-2-thione, COENZYME A, MANGANESE (II) ION, ... | | Authors: | Maveyraud, L, Carivenc, C, Mourey, L. | | Deposit date: | 2020-12-02 | | Release date: | 2021-11-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Phosphopantetheinyl transferase binding and inhibition by amidino-urea and hydroxypyrimidinethione compounds.
Sci Rep, 11, 2021
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7BF8
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8BBS
 | | Structure of AKR1C3 in complex with a bile acid fused tetrazole inhibitor | | Descriptor: | (4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Petri, E.T, Skerlova, J, Marinovic, M, Brynda, J, Kugler, M, Skoric, D, Bekic, S, Celic, A.S, Rezacova, P. | | Deposit date: | 2022-10-14 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis.
Rsc Med Chem, 14, 2023
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7BF7
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8U2Y
 | | Solution structure of the PHD6 finger of MLL4 bound to TET3 | | Descriptor: | Histone-lysine N-methyltransferase 2D, Methylcytosine dioxygenase TET3, ZINC ION | | Authors: | Mohid, S.A, Zandian, M, Zhang, Y, Kutateladze, T.G. | | Deposit date: | 2023-09-06 | | Release date: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | MLL4 binds TET3.
Structure, 32, 2024
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3KEJ
 | | Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound | | Descriptor: | 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid, CALCIUM ION, Collagenase 3, ... | | Authors: | Shieh, H.-S, Collins, B, Schnute, M.E. | | Deposit date: | 2009-10-26 | | Release date: | 2010-11-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment of osteoarthritis.
Bioorg.Med.Chem.Lett., 20, 2010
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7BF9
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3K3B
 | | Co-crystal structure of the human kinesin Eg5 with a novel tetrahydro-beta-carboline | | Descriptor: | 3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Bussiere, D.E, Bellamacina, C, Le, V. | | Deposit date: | 2009-10-02 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5.
Bioorg.Med.Chem.Lett., 20, 2010
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3KL6
 | | Discovery of Tetrahydropyrimidin-2(1H)-one derivative TAK-442: A potent, selective and orally active factor Xa inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one, CALCIUM ION, ... | | Authors: | Aertgeerts, K. | | Deposit date: | 2009-11-06 | | Release date: | 2009-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of a tetrahydropyrimidin-2(1H)-one derivative (TAK-442) as a potent, selective, and orally active factor Xa inhibitor.
J.Med.Chem., 53, 2010
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6TGE
 | | NADP dependent methylene-tetrahydromethanopterin dehydrogenase-NADP+-methenyl-H4MPT+ complex | | Descriptor: | 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN, Bifunctional NADP-dependent methylenetetrahydromethanopterin dehydrogenase/methylenetetrahydrofolate dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Ermler, U, Shima, S. | | Deposit date: | 2019-11-15 | | Release date: | 2020-02-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Hydride Transfer Process in NADP-dependent Methylene-tetrahydromethanopterin Dehydrogenase.
J.Mol.Biol., 432, 2020
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7TOL
 | | X-ray crystal structure of glycerol dibiphytanyl glycerol tetraether - macrocyclic archaeol synthase (GDGT-MAS) from Methanocaldococcus jannaschii with archaeal lipid, 5'deoxyadenosine, and methionine bound | | Descriptor: | 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL, 3-[GLYCEROLYLPHOSPHONYL]-[1,2-DI-PHYTANYL]GLYCEROL, 5'-DEOXYADENOSINE, ... | | Authors: | Lloyd, C.T, Booker, S.J, Boal, A.K. | | Deposit date: | 2022-01-24 | | Release date: | 2022-08-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery, structure and mechanism of a tetraether lipid synthase.
Nature, 609, 2022
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6TSG
 | | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG) in complex with TETRAC | | Descriptor: | 3,3',5,5'-TETRAIODOTHYROACETIC ACID, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Gellrich, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | l-Thyroxin and the Nonclassical Thyroid Hormone TETRAC Are Potent Activators of PPAR gamma.
J.Med.Chem., 63, 2020
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7YY0
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7YY1
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5T18
 | | Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide | | Descriptor: | 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, Tyrosine-protein kinase BTK | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2016-08-18 | | Release date: | 2017-03-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers.
J. Med. Chem., 59, 2016
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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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5FHO
 | | Crystal structure of the GluA2 ligand-binding domain (S1S2J) in complex with (S)-2-Amino-3-(5-(2-(3-chlorobenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid at 2.3 A resolution | | Descriptor: | (1S)-1-carboxy-2-(5-{2-[(3-chlorophenyl)methyl]-2H-tetrazol-5-yl}-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)ethan-1-aminium, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-12-22 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tweaking Subtype Selectivity and Agonist Efficacy at (S)-2-Amino-3-(3-hydroxy-5-methyl-isoxazol-4-yl)propionic acid (AMPA) Receptors in a Small Series of BnTetAMPA Analogues.
J.Med.Chem., 59, 2016
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6BT6
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3L2B
 | | Crystal structure of the CBS and DRTGG domains of the regulatory region of Clostridium perfringens pyrophosphatase complexed with activator, diadenosine tetraphosphate | | Descriptor: | BIS(ADENOSINE)-5'-TETRAPHOSPHATE, Probable manganase-dependent inorganic pyrophosphatase | | Authors: | Tuominen, H, Salminen, A, Oksanen, E, Jamsen, J, Heikkila, O, Lehtio, L, Magretova, N.N, Goldman, A, Baykov, A.A, Lahti, R. | | Deposit date: | 2009-12-15 | | Release date: | 2010-04-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal Structures of the CBS and DRTGG Domains of the Regulatory Region of Clostridiumperfringens Pyrophosphatase Complexed with the Inhibitor, AMP, and Activator, Diadenosine Tetraphosphate.
J.Mol.Biol., 2010
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6TLK
 | | Structure of methylene-tetrahydromethanopterin dehydrogenase from Methylorubrum extorquens AM1 in an open conformation containing NADP+ and methylene-H4MPT | | Descriptor: | 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN, Bifunctional protein MdtA, CHLORIDE ION, ... | | Authors: | Wagner, T, Huang, G, Demmer, U, Warkentin, E, Ermler, U, Shima, S. | | Deposit date: | 2019-12-02 | | Release date: | 2020-02-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Hydride Transfer Process in NADP-dependent Methylene-tetrahydromethanopterin Dehydrogenase.
J.Mol.Biol., 432, 2020
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