3EGW
 
 | | The crystal structure of the NarGHI mutant NarH - C16A | | Descriptor: | (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ... | | Authors: | Bertero, M.G, Rothery, R.A, Weiner, J.H, Strynadka, N.C.J. | | Deposit date: | 2008-09-11 | | Release date: | 2010-03-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | When width is more important than height: Barriers to electron transfer in E.coli nitrate reductase
To be Published
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3DPE
 | | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | | Descriptor: | CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, Neutrophil collagenase, ... | | Authors: | Pochetti, G, Montanari, R, Mazza, F. | | Deposit date: | 2008-07-08 | | Release date: | 2009-03-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
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3F6B
 | | Crystal structure of benzoylformate decarboxylase in complex with the pyridyl inhibitor PAA | | Descriptor: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, MAGNESIUM ION | | Authors: | Brandt, G.S, McLeish, M.J, Kenyon, G.L, Petsko, G.A, Ringe, D, Jordan, F. | | Deposit date: | 2008-11-05 | | Release date: | 2008-12-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Detection and time course of formation of major thiamin diphosphate-bound covalent intermediates derived from a chromophoric substrate analogue on benzoylformate decarboxylase.
Biochemistry, 48, 2009
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3FKT
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3FO9
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3FMR
 | | Crystal structure of an Encephalitozoon cuniculi methionine aminopeptidase type 2 with angiogenesis inhibitor TNP470 bound | | Descriptor: | (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate, FE (III) ION, Methionine aminopeptidase 2, ... | | Authors: | Alvarado, J.J, Russell, M, Zhang, A, Adams, J, Toro, R, Burley, S.K, Weiss, L.M, Almo, S.C, New York SGX Research Center for Structural Genomics (NYSGXRC) | | Deposit date: | 2008-12-22 | | Release date: | 2009-01-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Structure of a microsporidian methionine aminopeptidase type 2 complexed with fumagillin and TNP-470.
Mol.Biochem.Parasitol., 168, 2009
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3FP0
 | | Structural and Functional Characterization of TRI3 Trichothecene 15-O-acetyltransferase from Fusarium sporotrichioides | | Descriptor: | (3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate, 15-O-acetyltransferase, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Garvey, G.S, Rayment, I, McCormick, S.P, Alexander, N.J. | | Deposit date: | 2009-01-02 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and functional characterization of TRI3 trichothecene 15-O-acetyltransferase from Fusarium sporotrichioides
Protein Sci., 18, 2009
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4CE9
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, GLYCEROL, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CEZ
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CRT
 | | Crystal structure of human monoamine oxidase B in complex with the multi-target inhibitor ASS234 | | Descriptor: | (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine, AMINE OXIDASE [FLAVIN-CONTAINING] B, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Esteban, G, Allan, J, Samadi, A, Mattevi, A, Unzeta, M, Marco-Contelles, J, Binda, C, Ramsay, R.R. | | Deposit date: | 2014-02-28 | | Release date: | 2014-04-02 | | Last modified: | 2014-05-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Kinetic and Structural Analysis of the Irreversible Inhibition of Human Monoamine Oxidases by Ass234, a Multi-Target Compound Designed for Use in Alzheimer'S Disease.
Biochim.Biophys.Acta, 1844, 2014
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3W37
 | | Sugar beet alpha-glucosidase with acarbose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | | Authors: | Tagami, T, Yamashita, K, Okuyama, M, Mori, H, Yao, M, Kimura, A. | | Deposit date: | 2012-12-13 | | Release date: | 2013-05-29 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular basis for the recognition of long-chain substrates by plant & alpha-glucosidase
J.Biol.Chem., 288, 2013
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4D9T
 | | Rsk2 C-terminal Kinase Domain with inhibitor (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | | Descriptor: | Ribosomal protein S6 kinase alpha-3, SODIUM ION, methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate | | Authors: | Serafimova, I.M, Pufall, M.A, Krishnan, S, Duda, K, Cohen, M.S, Maglathlin, R.L, McFarland, J.M, Miller, R.M, Frodin, M, Taunton, J. | | Deposit date: | 2012-01-12 | | Release date: | 2012-04-25 | | Last modified: | 2012-05-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles.
Nat.Chem.Biol., 8, 2012
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4AJ4
 | | rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid | | Descriptor: | 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION | | Authors: | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G. | | Deposit date: | 2012-02-15 | | Release date: | 2012-03-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation
J.Med.Chem., 55, 2012
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4D06
 | | Bacterial chalcone isomerase complexed with naringenin | | Descriptor: | (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, CHALCONE ISOMERASE, CHLORIDE ION, ... | | Authors: | Thomsen, M, Palm, G.J, Hinrichs, W. | | Deposit date: | 2014-04-24 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and Catalytic Mechanism of the Evolutionarily Unique Bacterial Chalcone Isomerase
Acta Crystallogr.,Sect.D, 71, 2015
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4AFE
 | | Nek2 bound to hybrid compound 21 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | | Authors: | Yeoh, S, Innocenti, P, Hoelder, S, Bayliss, R. | | Deposit date: | 2012-01-19 | | Release date: | 2012-04-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.597 Å) | | Cite: | Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity.
J.Med.Chem., 55, 2012
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4DSB
 | | Complex Structure of Abscisic Acid Receptor PYL3 with (+)-ABA in Spacegroup of I 212121 at 2.70A | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3 | | Authors: | Zhang, X, Zhang, Q, Chen, Z. | | Deposit date: | 2012-02-18 | | Release date: | 2012-06-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism
Structure, 20, 2012
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4DSC
 | | Complex structure of abscisic acid receptor PYL3 with (+)-ABA in spacegroup of H32 at 1.95A | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3, MAGNESIUM ION | | Authors: | Zhang, X, Chen, Z. | | Deposit date: | 2012-02-18 | | Release date: | 2012-06-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism
Structure, 20, 2012
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4A9N
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN CONTAINING 2, DIMETHYL SULFOXIDE, ... | | Authors: | Chung, C, Bamborough, P. | | Deposit date: | 2011-11-26 | | Release date: | 2012-02-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides.
J.Med.Chem., 55, 2012
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4DQM
 | | Revealing a marine natural product as a novel agonist for retinoic acid receptors with a unique binding mode and antitumor activity | | Descriptor: | (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one, Nuclear receptor coactivator 1, Retinoic acid receptor alpha | | Authors: | Wang, S, Wang, Z, Lin, S, Zheng, W, Wang, R, Jin, S, Chen, J, Jin, L, Li, Y. | | Deposit date: | 2012-02-16 | | Release date: | 2012-10-03 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Revealing a natural marine product as a novel agonist for retinoic acid receptors with a unique binding mode and inhibitory effects on cancer cells.
Biochem.J., 446, 2012
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3ZK5
 | | PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group | | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M. | | Deposit date: | 2013-01-21 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation.
J.Am.Chem.Soc., 136, 2014
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4DS8
 | | Complex structure of abscisic acid receptor PYL3-(+)-ABA-HAB1 in the presence of Mn2+ | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3, GLYCEROL, ... | | Authors: | Zhang, X, Zhang, Q, Wang, G, Chen, Z. | | Deposit date: | 2012-02-18 | | Release date: | 2012-06-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism
Structure, 20, 2012
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4TRI
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4UMZ
 | | PikC D50N mutant in complex with the engineered substrate mimic bearing a 2-dimethylaminomethylbenzoate group | | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M, Vieira, D.F. | | Deposit date: | 2014-05-22 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Recognition of Synthetic Substrates by P450 Pikc
To be Published
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2Q9M
 | | 4-Substituted Trinems as Broad Spectrum-Lactamase Inhibitors: Structure-based Design, Synthesis and Biological Activity | | Descriptor: | (1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID, Beta-lactamase | | Authors: | Plantan, I, Selic, L, Mesar, T, Stefanic Anderluh, P, Oblak, M, Prezelj, A, Hesse, L, Andrejasic, M, Vilar, M, Turk, D, Kocijan, A, Prevec, T, Vilfan, G, Kocjan, D, Copar, A, Urleb, U, Solmajer, T. | | Deposit date: | 2007-06-13 | | Release date: | 2007-08-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 4-Substituted Trinems as Broad Spectrum beta-Lactamase Inhibitors: Structure-Based Design, Synthesis, and Biological Activity
J.Med.Chem., 50, 2007
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3OKL
 | | Crystal structure of S25-39 in complex with Kdo(2.8)Kdo | | Descriptor: | 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-8)-prop-2-en-1-yl 3-deoxy-alpha-D-manno-oct-2-ulopyranosidonic acid, S25-39 Fab (IgG1k) heavy chain, S25-39 Fab (IgG1k) light chain, ... | | Authors: | Blackler, R.J, Evans, S.V. | | Deposit date: | 2010-08-25 | | Release date: | 2011-04-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Common NH53K Mutation in the Combining Site of Antibodies Raised against Chlamydial LPS Glycoconjugates Significantly Increases Avidity.
Biochemistry, 50, 2011
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