1VYR
 
 | | Structure of pentaerythritol tetranitrate reductase complexed with picric acid | | Descriptor: | FLAVIN MONONUCLEOTIDE, PENTAERYTHRITOL TETRANITRATE REDUCTASE, PICRIC ACID | | Authors: | Barna, T, Moody, P.C.E. | | Deposit date: | 2004-05-05 | | Release date: | 2004-06-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (0.9 Å) | | Cite: | Atomic Resolution Structures and Solution Behavior of Enzyme-Substrate Complexes of Enterobacter Cloacae Pb2 Pentaerythritol Tetranitrate Reductase: Multiple Conformational States and Implications for the Mechanism of Nitroaromatic Explosive Degradation
J.Biol.Chem., 279, 2004
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1VYP
 | | Structure of pentaerythritol tetranitrate reductase W102F mutant and complexed with picric acid | | Descriptor: | FLAVIN MONONUCLEOTIDE, PENTAERYTHRITOL TETRANITRATE REDUCTASE, PICRIC ACID | | Authors: | Barna, T, Moody, P.C.E. | | Deposit date: | 2004-05-04 | | Release date: | 2004-05-26 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Atomic Resolution Structures and Solution Behavior of Enzyme-Substrate Complexes of Enterobacter Cloacae Pb2 Pentaerythritol Tetranitrate Reductase: Multiple Conformational States and Implications for the Mechanism of Nitroaromatic Explosive Degradation
J.Biol.Chem., 279, 2004
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5QQP
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QQO
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-05-20 | | Release date: | 2019-09-18 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
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5QTT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-10-16 | | Release date: | 2019-12-25 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
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5QTW
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTV
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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5QTX
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-01-29 | | Last modified: | 2021-05-12 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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1LUA
 | | Structure of methylene-tetrahydromethanopterin dehydrogenase from Methylobacterium extorquens AM1 complexed with NADP | | Descriptor: | Methylene Tetrahydromethanopterin Dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Ermler, U, Hagemeier, C.H, Roth, A, Demmer, U, Grabarse, W, Warkentin, E, Vorholt, J.A. | | Deposit date: | 2002-05-22 | | Release date: | 2002-09-11 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of methylene-tetrahydromethanopterin dehydrogenase from methylobacterium extorquens AM1.
Structure, 10, 2002
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2G8N
 | | Structure of hPNMT with inhibitor 3-Hydroxymethyl-7-(N-4-chlorophenylaminosulfonyl)-THIQ and AdoHcy | | Descriptor: | (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE, Phenylethanolamine N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Drinkwater, N, Gee, C.L, Martin, J.L. | | Deposit date: | 2006-03-02 | | Release date: | 2006-09-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Comparison of the Binding of 3-Fluoromethyl-7-sulfonyl-1,2,3,4-tetrahydroisoquinolines with Their Isosteric Sulfonamides to the Active Site of Phenylethanolamine N-Methyltransferase
J.Med.Chem., 49, 2006
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1TLR
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1U6I
 | | The Structure of native coenzyme F420-dependent methylenetetrahydromethanopterin dehydrogenase at 2.2A resolution | | Descriptor: | F420-dependent methylenetetrahydromethanopterin dehydrogenase, MAGNESIUM ION | | Authors: | Warkentin, E, Hagemeier, C.H, Shima, S, Thauer, R.K, Ermler, U. | | Deposit date: | 2004-07-30 | | Release date: | 2005-02-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structure of F420-dependent methylenetetrahydromethanopterin dehydrogenase: a crystallographic 'superstructure' of the selenomethionine-labelled protein crystal structure.
Acta Crystallogr.,Sect.D, 61, 2005
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1QI3
 | | MUTANT (D193N) MALTOTETRAOSE-FORMING EXO-AMYLASE IN COMPLEX WITH MALTOTETRAOSE | | Descriptor: | CALCIUM ION, PROTEIN (EXO-MALTOTETRAOHYDROLASE), alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Hasegawa, K, Kubota, M, Matsuura, Y. | | Deposit date: | 1999-06-01 | | Release date: | 1999-11-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Roles of catalytic residues in alpha-amylases as evidenced by the structures of the product-complexed mutants of a maltotetraose-forming amylase.
Protein Eng., 12, 1999
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1KD0
 | | Crystal Structure of beta-methylaspartase from Clostridium tetanomorphum. Apo-structure. | | Descriptor: | 1,2-ETHANEDIOL, beta-methylaspartase | | Authors: | Asuncion, M, Blankenfeldt, W, Barlow, J.N, Gani, D, Naismith, J.H. | | Deposit date: | 2001-11-12 | | Release date: | 2001-12-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The structure of 3-methylaspartase from Clostridium tetanomorphum functions via the common enolase chemical step.
J.Biol.Chem., 277, 2002
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2NOD
 | | MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DIMER (DELTA 65) WITH TETRAHYDROBIOPTERIN AND WATER BOUND IN ACTIVE CENTER | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, NITRIC OXIDE SYNTHASE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Crane, B.R, Arvai, A.S, Getzoff, E.D, Stuehr, D.J, Tainer, J.A. | | Deposit date: | 1998-03-05 | | Release date: | 1999-03-23 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of nitric oxide synthase oxygenase dimer with pterin and substrate.
Science, 279, 1998
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1L2J
 | | Human Estrogen Receptor beta Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol | | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, ESTROGEN RECEPTOR BETA | | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | | Deposit date: | 2002-02-21 | | Release date: | 2002-05-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
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1U6J
 | | The Structure of native coenzyme F420-dependent methylenetetrahydromethanopterin dehydrogenase at 2.4A resolution | | Descriptor: | F420-dependent methylenetetrahydromethanopterin dehydrogenase, MAGNESIUM ION | | Authors: | Warkentin, E, Hagemeier, C.H, Shima, S, Thauer, R.K, Ermler, U. | | Deposit date: | 2004-07-30 | | Release date: | 2005-02-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The structure of F420-dependent methylenetetrahydromethanopterin dehydrogenase: a crystallographic 'superstructure' of the selenomethionine-labelled protein crystal structure.
Acta Crystallogr.,Sect.D, 61, 2005
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1A8N
 | | SOLUTION STRUCTURE OF A NA+ CATION STABILIZED DNA QUADRUPLEX CONTAINING G.G.G.G AND G.C.G.C TETRADS FORMED BY G-G-G-C REPEATS OBSERVED IN AAV AND HUMAN CHROMOSOME 19, NMR, 8 STRUCTURES | | Descriptor: | DNA QUADRUPLEX CONTAINING G.G.G.G AND G.C.G.C TETRADS | | Authors: | Kettani, A, Bouaziz, S, Gorin, A, Zhao, H, Jones, R, Patel, D.J. | | Deposit date: | 1998-03-27 | | Release date: | 1998-10-14 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a Na cation stabilized DNA quadruplex containing G.G.G.G and G.C.G.C tetrads formed by G-G-G-C repeats observed in adeno-associated viral DNA.
J.Mol.Biol., 282, 1998
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1B6Z
 | | 6-PYRUVOYL TETRAHYDROPTERIN SYNTHASE | | Descriptor: | 6-pyruvoyl tetrahydropterin synthase, ZINC ION | | Authors: | Ploom, T, Thoeny, B, Yim, J, Lee, S, Nar, H, Leimbacher, W, Huber, R, Richardson, J, Auerbach, G. | | Deposit date: | 1999-01-18 | | Release date: | 2000-01-21 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic and kinetic investigations on the mechanism of 6-pyruvoyl tetrahydropterin synthase.
J.Mol.Biol., 286, 1999
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7XQE
 | | Crystal Structure of human RORgamma (C455E) LBD in complex with compound XY039 | | Descriptor: | 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide, ETHANOL, GLYCEROL, ... | | Authors: | Wu, X, Li, C, Zhang, Y, Xu, Y. | | Deposit date: | 2022-05-07 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Discovery and pharmacological characterization of 1,2,3,4-tetrahydroquinoline derivatives as ROR gamma inverse agonists against prostate cancer.
Acta Pharmacol.Sin., 2024
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1JCR
 | | CRYSTAL STRUCTURE OF RAT PROTEIN FARNESYLTRANSFERASE COMPLEXED WITH THE NON-SUBSTRATE TETRAPEPTIDE INHIBITOR CVFM AND FARNESYL DIPHOSPHATE SUBSTRATE | | Descriptor: | ACETIC ACID, FARNESYL DIPHOSPHATE, PROTEIN FARNESYLTRANSFERASE, ... | | Authors: | Long, S.B, Casey, P.J, Beese, L.S. | | Deposit date: | 2001-06-11 | | Release date: | 2001-11-02 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of human protein farnesyltransferase reveals the basis for inhibition by CaaX tetrapeptides and their mimetics.
Proc.Natl.Acad.Sci.USA, 98, 2001
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201D
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2F7R
 | | Golgi alpha-mannosidase II complex with benzyl-aminocyclopentitetrol | | Descriptor: | (1R,2R,3S,4S,5R)-5-(BENZYLAMINO)CYCLOPENTANE-1,2,3,4-TETROL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2005-12-01 | | Release date: | 2006-12-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Golgi alpha-mannosidase II complex with benzyl-aminocyclopentitetrol
To be Published
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1QI4
 | | MUTANT (E219G) MALTOTETRAOSE-FORMING EXO-AMYLASE IN COMPLEX WITH MALTOTETRAOSE | | Descriptor: | CALCIUM ION, PROTEIN (EXO-MALTOTETRAOHYDROLASE), alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Hasegawa, K, Kubota, M, Matsuura, Y. | | Deposit date: | 1999-06-01 | | Release date: | 1999-11-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Roles of catalytic residues in alpha-amylases as evidenced by the structures of the product-complexed mutants of a maltotetraose-forming amylase.
Protein Eng., 12, 1999
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