8HBI
 
 | | FMDV (A/TUR/14/98) in complex with M688F | | Descriptor: | M688F nab, VP1 of capsid protein, VP2 of capsid protein, ... | | Authors: | Li, H.Z, Dong, H, Liu, P. | | Deposit date: | 2022-10-28 | | Release date: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural and in vivo studies of neutralizing antibody topographical classifications reveal mechanisms underlying differences in immunogenicity and antigenicity between 146S and 12S of foot-and-mouth disease virus
To Be Published
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3PHM
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6USD
 | | Barrier-to-autointegration factor soaked in ethanol: 1 of 14 in MSCS set | | Descriptor: | Barrier-to-autointegration factor, ETHANOL | | Authors: | Agarwal, S, Smith, M, De La Rosa, I, Kliment, A.V, Swartz, P, Segura-Totten, M, Mattos, C. | | Deposit date: | 2019-10-25 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | Development of a structure-analysis pipeline using multiple-solvent crystal structures of barrier-to-autointegration factor.
Acta Crystallogr D Struct Biol, 76, 2020
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3RQP
 | | Structure of the endothelial nitric oxide synthase heme domain in complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2011-04-28 | | Release date: | 2012-05-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase.
Bioorg.Med.Chem., 21, 2013
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3RPD
 | | The structure of a B12-independent methionine synthase from Shewanella sp. W3-18-1 in complex with Selenomethionine. | | Descriptor: | GLYCEROL, Methionine synthase (B12-independent), SELENOMETHIONINE, ... | | Authors: | Cuff, M.E, Li, H, Hatzos-Skintges, C, Tesar, C, Bearden, J, Clancy, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-04-26 | | Release date: | 2011-08-31 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The structure of a B12-independent methionine synthase from Shewanella sp. W3-18-1 in complex with Selenomethionine.
TO BE PUBLISHED
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3ZV8
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3ZVF
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 85 | | Descriptor: | 3C PROTEASE, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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3RM9
 | | AMCase in complex with Compound 3 | | Descriptor: | 4-(4-chlorophenyl)piperazine-1-carboximidamide, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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3PVJ
 | | Crystal structure of the Fe(II)/alpha-ketoglutarate dependent taurine dioxygenase from Pseudomonas putida KT2440 | | Descriptor: | Alpha-ketoglutarate-dependent taurine dioxygenase, CHLORIDE ION | | Authors: | Knauer, S.H, Spiegelhauer, O, Schwarzinger, S, Haenzelmann, P, Dobbek, H. | | Deposit date: | 2010-12-07 | | Release date: | 2011-12-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biochemical and structural characterization of the Fe(II)/alpha-ketoglutarate dependent taurine dioxygenase from Pseudomonas putida KT2440
To be Published
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6WTI
 | | The Cryo-EM structure of the ubiquinol oxidase from Escherichia coli | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, COPPER (II) ION, Cytochrome o ubiquinol oxidase, ... | | Authors: | Su, C.-C. | | Deposit date: | 2020-05-02 | | Release date: | 2021-01-20 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (2.38 Å) | | Cite: | A 'Build and Retrieve' methodology to simultaneously solve cryo-EM structures of membrane proteins.
Nat.Methods, 18, 2021
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3PIU
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4C3A
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy) methyl)pyrrolidin-3-yl)oxy) methyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-08-22 | | Release date: | 2014-04-02 | | Last modified: | 2017-03-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | An Accessible Chiral Linker to Enhance Potency and Selectivity of Neuronal Nitric Oxide Synthase Inhibitors.
Acs Med.Chem.Lett., 5, 2014
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3Q3M
 | | Toluene 4 monooxygenase HD Complex with Inhibitor 4-Bromobenzoate | | Descriptor: | 4-bromobenzoic acid, FE (III) ION, Toluene-4-monooxygenase system protein A, ... | | Authors: | Acheson, J.F, Bailey, L.J, Fox, B.G. | | Deposit date: | 2010-12-22 | | Release date: | 2011-12-28 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.748 Å) | | Cite: | Crystallographic analysis of active site contributions to regiospecificity in the diiron enzyme toluene 4-monooxygenase.
Biochemistry, 51, 2012
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3RA7
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3ZV9
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 74 | | Descriptor: | 3C PROTEASE, ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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2NB7
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2NPQ
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4CAM
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)methyl)quinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2013-10-08 | | Release date: | 2014-02-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Simplified 2-Aminoquinoline-Based Scaffold for Potent and Selective Neuronal Nitric Oxide Synthase Inhibition.
J.Med.Chem., 57, 2014
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3R9C
 | | Crystal structure of Mycobacterium smegmatis CYP164A2 with Econazole bound | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole, Cytochrome P450 164A2, ... | | Authors: | Agnew, C.R.J, Kelly, S.L, Brady, R.L. | | Deposit date: | 2011-03-25 | | Release date: | 2012-03-28 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | An enlarged, adaptable active site in CYP164 family P450 enzymes, the sole P450 in Mycobacterium leprae.
Antimicrob.Agents Chemother., 56, 2012
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3R20
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4BPT
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3RM4
 | | AMCase in complex with Compound 1 | | Descriptor: | 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine, Acidic mammalian chitinase | | Authors: | Olland, A. | | Deposit date: | 2011-04-20 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification and Characterization of Acidic Mammalian Chitinase Inhibitors
J.Med.Chem., 53, 2010
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4CG8
 | | Human choline kinase a1 in complex with compound 14 | | Descriptor: | 1-benzyl-4-(dimethylamino)pyridinium, 4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, CHOLINE KINASE ALPHA | | Authors: | Rubio-Ruiz, B, Figuerola-Conchas, A, Entrena-Guadix, A, Hurtado-Guerrero, R, Conejo-Garcia, A. | | Deposit date: | 2013-11-21 | | Release date: | 2014-01-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
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4CX1
 | | Structure of bovine endothelial nitric oxide synthase L111A mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(4- METHYLPYRIDIN-2-YL)PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-2-AMINE | | Descriptor: | 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE, 4-methyl-6-{[(3R,4R)-4-{[5-(4-methylpyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}pyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2014-04-03 | | Release date: | 2014-08-13 | | Last modified: | 2014-09-03 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Biochemistry, 53, 2014
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4CL3
 | | 1.70 A resolution structure of the malate dehydrogenase from Chloroflexus aurantiacus | | Descriptor: | ACETATE ION, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Talon, R, Madern, D, Girard, E. | | Deposit date: | 2014-01-11 | | Release date: | 2014-02-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | An Experimental Point of View on Hydration/Solvation in Halophilic Proteins.
Front.Microbiol., 5, 2014
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