5EKW
 
 | | A. thaliana IGPD2 in complex with the racemate of the triazole-phosphonate inhibitor, C348 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Bisson, C, Britton, K.L, Sedelnikova, S.E, Rodgers, H.F, Eadsforth, T.C, Viner, R.C, Hawkes, T.R, Baker, P.J, Rice, D.W. | | Deposit date: | 2015-11-04 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Mirror-Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide.
Angew.Chem.Int.Ed.Engl., 55, 2016
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7GHU
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-29506327-1 (Mpro-P0022) | | Descriptor: | (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.638 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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4C4O
 | | Structure of carbonyl reductase CPCR2 from Candida parapsilosis in complex with NADH | | Descriptor: | 1,2-ETHANEDIOL, CARBONYL REDUCTASE CPCR2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Man, H, Loderer, C, Ansorge-Schumacher, M, Grogan, G. | | Deposit date: | 2013-09-06 | | Release date: | 2014-07-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of Nadh-Dependent Carbonyl Reductase (Cpcr2) from Candida Parapsilosis Provides Insight Into Mutations that Improve Catalytic Properties
Chemcatchem, 6, 2014
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3T41
 | | 1.95 Angstrom Resolution Crystal Structure of Epidermin Leader Peptide Processing Serine Protease (EpiP) S393A Mutant from Staphylococcus aureus | | Descriptor: | CALCIUM ION, CHLORIDE ION, Epidermin leader peptide processing serine protease EpiP | | Authors: | Minasov, G, Kuhn, M, Ruan, J, Halavaty, A, Shuvalova, L, Dubrovska, I, Winsor, J, Bagnoli, F, Falugi, F, Bottomley, M, Grandi, G, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-07-25 | | Release date: | 2011-08-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 1.95 Angstrom Resolution Crystal Structure of Epidermin Leader Peptide Processing Serine Protease (EpiP) S393A Mutant from Staphylococcus aureus.
TO BE PUBLISHED
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3ZGN
 | | Crystal structures of Escherichia coli IspH in complex with TMBPP a potent inhibitor of the methylerythritol phosphate pathway | | Descriptor: | (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate, 4-HYDROXY-3-METHYLBUT-2-ENYL DIPHOSPHATE REDUCTASE, IRON/SULFUR CLUSTER | | Authors: | Borel, F, Barbier, E, Kratsutsky, S, Janthawornpong, K, Rohmer, M, Dale Poulter, C, Ferrer, J.L, Seemann, M. | | Deposit date: | 2012-12-18 | | Release date: | 2013-01-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Further Insight into Crystal Structures of Escherichia coli IspH/LytB in Complex with Two Potent Inhibitors of the MEP Pathway: A Starting Point for Rational Design of New Antimicrobials.
Chembiochem, 18, 2017
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4MZ1
 | | Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Campylobacter jejuni complexed with inhibitor compound P12 | | Descriptor: | 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea, ACETIC ACID, INOSINIC ACID, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-09-28 | | Release date: | 2014-01-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3991 Å) | | Cite: | Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a Internal Deletion of CBS Domain from Campylobacter jejuni complexed with inhibitor compound P12
To be Published, 2013
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4RQX
 | | Crystal structure of human peroxiredoxin 4(THIOREDOXIN PEROXIDASE) with MESNA | | Descriptor: | 1-THIOETHANESULFONIC ACID, Peroxiredoxin-4 | | Authors: | Badger, J, Sridhar, V, Logan, C, Hausheer, F.H, Nienaber, V.L. | | Deposit date: | 2014-11-05 | | Release date: | 2015-04-01 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.256 Å) | | Cite: | Cysteine Specific Targeting of the Functionally Distinct Peroxiredoxin and Glutaredoxin Proteins by the Investigational Disulfide BNP7787.
Molecules, 20, 2015
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4S38
 | | IspG in complex MEcPP | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPHOSPHATE, 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase, ... | | Authors: | Quitterer, F, Frank, A, Wang, K, Guodong, R, O'Dowd, B, Li, J, Guerra, F, Abdel-Azeim, S, Bacher, A, Eppinger, J, Oldfield, E, Groll, M. | | Deposit date: | 2015-01-26 | | Release date: | 2015-04-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Atomic-Resolution Structures of Discrete Stages on the Reaction Coordinate of the [Fe4S4] Enzyme IspG (GcpE).
J.Mol.Biol., 427, 2015
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1C9U
 | | CRYSTAL STRUCTURE OF THE SOLUBLE QUINOPROTEIN GLUCOSE DEHYDROGENASE IN COMPLEX WITH PQQ | | Descriptor: | CALCIUM ION, GLYCEROL, PYRROLOQUINOLINE QUINONE, ... | | Authors: | Oubrie, A, Rozeboom, H.J, Dijkstra, B.W. | | Deposit date: | 1999-08-03 | | Release date: | 2000-02-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and mechanism of soluble quinoprotein glucose dehydrogenase.
EMBO J., 18, 1999
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4PUW
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4FA9
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4FA5
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2W44
 | | Structure DeltaA1-A4 insulin | | Descriptor: | CHLORIDE ION, INSULIN, RESORCINOL, ... | | Authors: | Thorsoee, K.S, Schlein, M, Brandt, J, Schluckebier, G, Naver, H. | | Deposit date: | 2008-11-21 | | Release date: | 2009-12-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic Evidence for the Sequential Association of Insulin Binding Sites 1 and 2 to the Insulin Receptor and the Influence of Receptor Isoform.
Biochemistry, 49, 2010
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1DSO
 | | CYTOCHROME C PEROXIDASE H175G MUTANT, IMIDAZOLE COMPLEX AT PH 6, ROOM TEMPERATURE. | | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hirst, J, Wilcox, S.K, Williams, P.A, McRee, D.E, Goodin, D.B. | | Deposit date: | 2000-01-07 | | Release date: | 2001-03-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Replacement of the axial histidine ligand with imidazole in cytochrome c peroxidase. 1. Effects on structure.
Biochemistry, 40, 2001
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7Z7S
 | | Complex I from E. coli, LMNG-purified, under Turnover at pH 6, Closed state | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione, ... | | Authors: | Kravchuk, V, Kampjut, D, Sazanov, L. | | Deposit date: | 2022-03-16 | | Release date: | 2022-09-21 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | A universal coupling mechanism of respiratory complex I.
Nature, 609, 2022
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6MYS
 | | Avian mitochondrial complex II with Atpenin A5 bound, sidechain outside | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Berry, E.A, Huang, L.-S. | | Deposit date: | 2018-11-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
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4TRJ
 | | Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide, refined with new ligand restraints | | Descriptor: | (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | He, X, Alian, A, Stroud, R.M, Ortiz de Montellano, P.R. | | Deposit date: | 2014-06-17 | | Release date: | 2014-08-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis
J. Med. Chem., 2006
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4I1I
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4FAN
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1KMS
 | | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9439), A LIPOPHILIC ANTIFOLATE | | Descriptor: | 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE, DIHYDROFOLATE REDUCTASE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Klon, A.E, Heroux, A, Ross, L.J, Pathak, V, Johnson, C.A, Piper, J.R, Borhani, D.W. | | Deposit date: | 2001-12-17 | | Release date: | 2002-07-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution.
J.Mol.Biol., 320, 2002
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3E0B
 | | Bacillus anthracis Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B) | | Descriptor: | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Anderson, A.C, Beierlein, J.M, Frey, K.M. | | Deposit date: | 2008-07-31 | | Release date: | 2008-11-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Synthetic and Crystallographic Studies of a New Inhibitor Series Targeting Bacillus anthracis Dihydrofolate Reductase
J.Med.Chem., 51, 2008
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1PWL
 | | Crystal structure of human Aldose Reductase complexed with NADP and Minalrestat | | Descriptor: | 2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, aldose reductase | | Authors: | El-Kabbani, O, Darmanin, C, Schneider, T.R, Hazemann, I, Ruiz, F, Oka, M, Joachimiak, A, Schulze-Briese, C, Tomizaki, T, Mitschler, A, Podjarny, A. | | Deposit date: | 2003-07-02 | | Release date: | 2004-02-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Ultrahigh resolution drug design. II. Atomic resolution structures of human aldose reductase holoenzyme complexed with Fidarestat and Minalrestat: implications for the binding of cyclic imide inhibitors
PROTEINS, 55, 2004
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3RSH
 | | Structure of 3-ketoacyl-(acyl-carrier-protein)reductase (FabG) from Vibrio cholerae O1 complexed with NADP+ (space group P62) | | Descriptor: | 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier protein] reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Hou, J, Chruszcz, M, Cooper, D.R, Grabowski, M, Zheng, H, Osinski, T, Shumilin, I, Anderson, W, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-05-02 | | Release date: | 2011-05-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Dissecting the Structural Elements for the Activation of beta-Ketoacyl-(Acyl Carrier Protein) Reductase from Vibrio cholerae.
J.Bacteriol., 198, 2015
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2EFZ
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4S3F
 | | IspG in complex with Inhibitor 8 (compound 1077) | | Descriptor: | 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase, FE3-S4 CLUSTER, but-3-yn-1-yl trihydrogen diphosphate | | Authors: | Quitterer, F, Frank, A, Wang, K, Rao, G, O'Dowd, B, Li, J, Guerra, F, Abdel-Azeim, S, Bacher, A, Eppinger, J, Oldfield, E, Groll, M. | | Deposit date: | 2015-01-26 | | Release date: | 2015-04-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Atomic-Resolution Structures of Discrete Stages on the Reaction Coordinate of the [Fe4S4] Enzyme IspG (GcpE).
J.Mol.Biol., 427, 2015
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