3KRY
 
 | | Crystal structure of MMP-13 in complex with SC-78080 | | Descriptor: | 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide, CALCIUM ION, Collagenase 3, ... | | Authors: | Kiefer, J.R, Williams, J.M, Becker, D.P. | | Deposit date: | 2009-11-19 | | Release date: | 2010-10-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Orally-active MMP-1 sparing alpha-tetrahydropyranyl and alpha-piperidinyl sulfone matrix metalloproteinase (MMP) inhibitors with efficacy in cancer, arthritis, and cardiovascular disease
J.Med.Chem., 53, 2010
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3L1Y
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3KXO
 | | An orally active inhibitor bound at the active site of HPGDS | | Descriptor: | 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide, GLUTATHIONE, Glutathione-requiring prostaglandin D synthase, ... | | Authors: | Kiefer, J.R, Day, J.E, Thorarensen, A. | | Deposit date: | 2009-12-03 | | Release date: | 2010-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase
TO BE PUBLISHED
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3L8S
 | | Human p38 MAP Kinase in Complex with CP-547632 | | Descriptor: | 3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Gruetter, C, Simard, J.R, Rauh, D. | | Deposit date: | 2010-01-03 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fluorophore labeling of the glycine-rich loop as a method of identifying inhibitors that bind to active and inactive kinase conformations.
J.Am.Chem.Soc., 132, 2010
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1DQU
 | | CRYSTAL STRUCTURE OF THE ISOCITRATE LYASE FROM ASPERGILLUS NIDULANS | | Descriptor: | ISOCITRATE LYASE | | Authors: | Britton, K.L, Langridge, S.J, Baker, P.J, Weeradechapon, K, Sedelnikova, S.E, De Lucas, J.R, Rice, D.W, Turner, G. | | Deposit date: | 2000-01-05 | | Release date: | 2000-05-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The crystal structure and active site location of isocitrate lyase from the fungus Aspergillus nidulans.
Structure Fold.Des., 8, 2000
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1H91
 | | The crystal structure of lobster apocrustacyanin A1 using softer X-rays. | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CRUSTACYANIN A1 SUBUNIT | | Authors: | Cianci, M, Rizkallah, P.J, Olczak, A, Raftery, J, Chayen, N.E, Zagalsky, P.F, Helliwell, J.R. | | Deposit date: | 2001-02-21 | | Release date: | 2001-09-06 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure of Lobster Apocrustacyanin A1 Using Softer X-Rays
Acta Crystallogr.,Sect.D, 57, 2001
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1H0S
 | | 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with 3-hydroxyimino-quinic acid | | Descriptor: | 3-DEHYDROQUINATE DEHYDRATASE, 3-HYDROXYIMINO QUINIC ACID, GLYCEROL, ... | | Authors: | Roszak, A.W, Frederickson, M, Abell, C, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-07-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis for Specificity of Oxime Based Inhibitors Towards Type II Dehydroquinase from Mycobacterium Tuberculosis
To be Published
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1H5O
 | | Solution structure of Crotamine, a neurotoxin from Crotalus durissus terrificus | | Descriptor: | MYOTOXIN | | Authors: | Nicastro, G, Franzoni, L, De Chiara, C, Mancin, C.A, Giglio, J.R, Spisni, A. | | Deposit date: | 2001-05-23 | | Release date: | 2003-05-09 | | Last modified: | 2013-07-24 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of Crotamine, a Na+ Channel Affecting Toxin from Crotalus Durissus Terrificus Venom
Eur.J.Biochem., 270, 2003
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1E6C
 | | K15M MUTANT OF SHIKIMATE KINASE FROM ERWINIA CHRYSANTHEMI | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, ... | | Authors: | Maclean, J, Krell, T, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 2000-08-10 | | Release date: | 2001-06-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Biochemical and X-Ray Crystallographic Studies on Shikimate Kinase: The Important Structural Role of the P-Loop Lysine
Protein Sci., 10, 2001
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1GTK
 | | Time-resolved and static-ensemble structural chemistry of hydroxymethylbilane synthase | | Descriptor: | 3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid, PORPHOBILINOGEN DEAMINASE | | Authors: | Helliwell, J.R, Nieh, Y.P, Raftery, J, Cassetta, A, Habash, J, Carr, P.D, Ursby, T, Wulff, M, Thompson, A.W, Niemann, A.C, Haedener, A. | | Deposit date: | 2002-01-16 | | Release date: | 2003-01-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Time-Resolved and Static-Ensemble Structural Chemistry of Hydroxymethylbilane Synthase
Faraday Discuss., 122, 2003
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1H0R
 | | Type II Dehydroquinase from Mycobacterium tuberculosis complexed with 2,3-anhydro-quinic acid | | Descriptor: | 2,3 -ANHYDRO-QUINIC ACID, 3-DEHYDROQUINATE DEHYDRATASE, CHLORIDE ION, ... | | Authors: | Roszak, A.W, Robinson, D.A, Frederickson, M, Abell, C, Coggins, J.R, Lapthorn, A.J. | | Deposit date: | 2002-06-27 | | Release date: | 2003-10-23 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for Selectivity of Oxime Based Inhibitors Towards Type II Dehydroquinase from Mycobacterium Tuberculosis
To be Published
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6WF7
 | | Methylmalonyl-CoA epimerase in complex with methylmalonyl-CoA and NH4+ | | Descriptor: | (S)-Methylmalonyl-Coenzyme A, AMMONIUM ION, METHYLMALONYL-COENZYME A, ... | | Authors: | Stunkard, L.M, Benjamin, A.B, Bower, J.B, Huth, T.J, Lohman, J.R. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Substrate Enolate Intermediate and Mimic Captured in the Active Site of Streptomyces coelicolor Methylmalonyl-CoA Epimerase.
Chembiochem, 23, 2022
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6WFI
 | | Methylmalonyl-CoA epimerase in complex with 2-nitronate-propionyl-CoA | | Descriptor: | CHLORIDE ION, COBALT (II) ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Stunkard, L.M, Benjamin, A.B, Bower, J.B, Huth, T.J, Lohman, J.R. | | Deposit date: | 2020-04-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Substrate Enolate Intermediate and Mimic Captured in the Active Site of Streptomyces coelicolor Methylmalonyl-CoA Epimerase.
Chembiochem, 23, 2022
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6WMI
 | | ZNF410 zinc fingers 1-5 with 17 mer blunt DNA Oligonucleotide | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*AP*CP*AP*TP*CP*CP*CP*AP*TP*AP*AP*TP*AP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*TP*AP*TP*TP*AP*TP*GP*GP*GP*AP*TP*GP*TP*G)-3'), ... | | Authors: | Ren, R, Horton, J.R, Cheng, X. | | Deposit date: | 2020-04-21 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | ZNF410 Uniquely Activates the NuRD Component CHD4 to Silence Fetal Hemoglobin Expression.
Mol.Cell, 81, 2021
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6WK1
 | | SETD3 in Complex with an Actin Peptide with His73 Replaced with Methionine | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Actin, ... | | Authors: | Dai, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-04-15 | | Release date: | 2020-06-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Characterization of SETD3 methyltransferase-mediated protein methionine methylation.
J.Biol.Chem., 295, 2020
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6WVQ
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GP | | Descriptor: | (1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-06 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.289 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WVC
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GD | | Descriptor: | (1S)-2,2-dimethylcyclopentyl (R)-methylphosphinate, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.599 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WUV
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GA | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WV1
 | | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GB and HI-6 | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.372 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WVP
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GF | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-06 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.308 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WUY
 | | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GA and HI-6 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WUZ
 | | Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by GB | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-05 | | Release date: | 2021-02-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.253 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6WVO
 | | Crystal Structure of Recombinant Human Acetylcholinesterase In Complex with GD and HI-6 | | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGuire, J.R, Bester, S.M, Pegan, S.D, Height, J.J. | | Deposit date: | 2020-05-06 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural and Biochemical Insights into the Inhibition of Human Acetylcholinesterase by G-Series Nerve Agents and Subsequent Reactivation by HI-6.
Chem.Res.Toxicol., 34, 2021
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6X1J
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6XBR
 | | Streptomyces coelicolor methylmalonyl-CoA epimerase (E43L) in complex with 2-nitronate-propionyl-CoA | | Descriptor: | AMMONIUM ION, CHLORIDE ION, COBALT (II) ION, ... | | Authors: | Stunkard, L.M, Boram, T.J, Benjamin, A.B, Bower, J.B, Lohman, J.R. | | Deposit date: | 2020-06-07 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Streptomyces coelicolor methylmalonyl-CoA epimerase (E43L) in complex with 2-nitronate-propionyl-CoA
To Be Published
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