5K05
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![BU of 5k05 by Molmil](/molmil-images/mine/5k05) | Crystal Structure of COMT in complex with 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole | Descriptor: | 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole, Catechol O-methyltransferase, SULFATE ION | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0F
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![BU of 5k0f by Molmil](/molmil-images/mine/5k0f) | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K03
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![BU of 5k03 by Molmil](/molmil-images/mine/5k03) | Crystal Structure of COMT in complex with 2,6-dimethyl-3-(1H-pyrazol-3-yl)imidazo[1,2-a]pyridine | Descriptor: | 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine, Catechol O-methyltransferase, POTASSIUM ION | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0J
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![BU of 5k0j by Molmil](/molmil-images/mine/5k0j) | Crystal Structure of COMT in complex with 5-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-2,4-dimethyl-1,3-thiazole | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, ... | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0N
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![BU of 5k0n by Molmil](/molmil-images/mine/5k0n) | Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole | Descriptor: | 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, ... | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K09
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![BU of 5k09 by Molmil](/molmil-images/mine/5k09) | Crystal Structure of COMT in complex with a thiazole ligand | Descriptor: | 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole, Catechol O-methyltransferase, PHOSPHATE ION, ... | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0C
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![BU of 5k0c by Molmil](/molmil-images/mine/5k0c) | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0G
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![BU of 5k0g by Molmil](/molmil-images/mine/5k0g) | Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, Catechol O-methyltransferase, ... | Authors: | Ehler, A, rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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6CDZ
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![BU of 6cdz by Molmil](/molmil-images/mine/6cdz) | E. coli thymidylate synthase mutant I264Am | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2'-deoxy-5'-uridylic acid, ... | Authors: | Finer-moore, J.S, Lee, T.T, Stroud, R.M. | Deposit date: | 2018-02-09 | Release date: | 2018-05-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Single Mutation Traps a Half-Sites Reactive Enzyme in Midstream, Explaining Asymmetry in Hydride Transfer. Biochemistry, 57, 2018
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6CNK
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![BU of 6cnk by Molmil](/molmil-images/mine/6cnk) | Structure of the 3alpha2beta stiochiometry of the human Alpha4Beta2 nicotinic receptor | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Walsh Jr, R.M, Roh, S.H, Gharpure, A, Morales-Perez, C.L, Hibbs, R.E. | Deposit date: | 2018-03-08 | Release date: | 2018-05-02 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structural principles of distinct assemblies of the human alpha 4 beta 2 nicotinic receptor. Nature, 557, 2018
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1BTW
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![BU of 1btw by Molmil](/molmil-images/mine/1btw) | |
6CNJ
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![BU of 6cnj by Molmil](/molmil-images/mine/6cnj) | Structure of the 2alpha3beta stiochiometry of the human Alpha4Beta2 nicotinic receptor | Descriptor: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | Authors: | Walsh Jr, R.M, Roh, S.H, Gharpure, A, Morales-Perez, C.L, Teng, J, Hibbs, R.E. | Deposit date: | 2018-03-08 | Release date: | 2018-05-02 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural principles of distinct assemblies of the human alpha 4 beta 2 nicotinic receptor. Nature, 557, 2018
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6D6U
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![BU of 6d6u by Molmil](/molmil-images/mine/6d6u) | Human GABA-A receptor alpha1-beta2-gamma2 subtype in complex with GABA and flumazenil, conformation A | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, GAMMA-AMINO-BUTANOIC ACID, ... | Authors: | Zhu, S, Noviello, C.M, Teng, J, Walsh Jr, R.M, Kim, J.J, Hibbs, R.E. | Deposit date: | 2018-04-22 | Release date: | 2018-06-27 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (3.92 Å) | Cite: | Structure of a human synaptic GABAAreceptor. Nature, 559, 2018
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4TVT
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![BU of 4tvt by Molmil](/molmil-images/mine/4tvt) | New ligand for thaumatin discovered using acoustic high throughput screening | Descriptor: | ASCORBIC ACID, L(+)-TARTARIC ACID, SODIUM ION, ... | Authors: | Teplitsky, E, Joshi, K, Ericson, D.L, Scalia, A, Mullen, J.D, Sweet, R.M, Soares, A.S. | Deposit date: | 2014-06-28 | Release date: | 2014-07-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | High throughput screening using acoustic droplet ejection to combine protein crystals and chemical libraries on crystallization plates at high density. J.Struct.Biol., 191, 2015
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4U7W
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![BU of 4u7w by Molmil](/molmil-images/mine/4u7w) | The crystal structure of the terminal R domain from the myxalamid PKS-NRPS biosynthetic pathway | Descriptor: | ACETATE ION, MxaA, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Tsai, S.C, Keasling, J.D, Luo, R, Barajas, J.F, Phelan, R.M, Schaub, A.J, Kliewer, J. | Deposit date: | 2014-07-31 | Release date: | 2015-08-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Comprehensive Structural and Biochemical Analysis of the Terminal Myxalamid Reductase Domain for the Engineered Production of Primary Alcohols. Chem.Biol., 22, 2015
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4TZA
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![BU of 4tza by Molmil](/molmil-images/mine/4tza) | |
4TZG
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![BU of 4tzg by Molmil](/molmil-images/mine/4tzg) | Crystal structure of eCGP123, an extremely thermostable green fluorescent protein | Descriptor: | Fluorescent Protein | Authors: | Close, D.W, Don Paul, C, Traore, D.A.K, Wilce, M.C.J, Prescott, M, Bradbury, A.R.M. | Deposit date: | 2014-07-10 | Release date: | 2014-10-22 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering. Proteins, 83, 2015
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4U0J
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![BU of 4u0j by Molmil](/molmil-images/mine/4u0j) | Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with 1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE, refined with new ligand restraints | Descriptor: | (3S)-1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-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: | 2014-07-11 | Release date: | 2014-07-30 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.62 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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4U0K
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![BU of 4u0k by Molmil](/molmil-images/mine/4u0k) | Crystal structure of Mycobacterium tuberculosis enoyl reductase complexed with N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide | Descriptor: | (3S)-N-(5-CHLORO-2-METHYLPHENYL)-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: | 2014-07-11 | Release date: | 2014-07-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 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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2IVJ
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![BU of 2ivj by Molmil](/molmil-images/mine/2ivj) | Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac- cyclopropylglycine Fe Complex) | Descriptor: | D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE, FE (II) ION, ISOPENICILLIN N SYNTHETASE, ... | Authors: | Howard-Jones, A.R, Elkins, J.M, Clifton, I.J, Roach, P.L, Adlington, R.M, Baldwin, J.E, Rutledge, P.J. | Deposit date: | 2006-06-13 | Release date: | 2007-04-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Interactions of Isopenicillin N Synthase with Cyclopropyl-Containing Substrate Analogues Reveal New Mechanistic Insight. Biochemistry, 46, 2007
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4UE3
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![BU of 4ue3 by Molmil](/molmil-images/mine/4ue3) | The Mechanism of Hydrogen Activation by NiFe-hydrogenases and the Importance of the active site Arginine | Descriptor: | CARBONMONOXIDE-(DICYANO) IRON, CHLORIDE ION, FE3-S4 CLUSTER, ... | Authors: | Evans, R.M, Wehlin, S.A.M, Nomerotskaia, E, Sargent, F, Carr, S.B, Phillips, S.E.V, Armstrong, F.A. | Deposit date: | 2014-12-15 | Release date: | 2014-12-24 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Mechanism of Hydrogen Activation by [Nife] Hydrogenases. Nat.Chem.Biol., 12, 2016
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2IVI
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![BU of 2ivi by Molmil](/molmil-images/mine/2ivi) | Isopenicillin N Synthase From Aspergillus Nidulans (Anaerobic Ac- methyl-cyclopropylglycine Fe Complex) | Descriptor: | D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE, FE (II) ION, ISOPENICILLIN N SYNTHETASE, ... | Authors: | Elkins, J.M, Howard-Jones, A.R, Clifton, I.J, Roach, P.L, Adlington, R.M, Baldwin, J.E, Rutledge, P.J. | Deposit date: | 2006-06-13 | Release date: | 2007-04-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Interactions of Isopenicillin N Synthase with Cyclopropyl-Containing Substrate Analogues Reveal New Mechanistic Insight. Biochemistry, 46, 2007
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2MGL
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![BU of 2mgl by Molmil](/molmil-images/mine/2mgl) | |
1NCE
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![BU of 1nce by Molmil](/molmil-images/mine/1nce) | Crystal structure of a ternary complex of E. coli thymidylate synthase D169C with dUMP and the antifolate CB3717 | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase | Authors: | Birdsall, D.L, Finer-Moore, J, Stroud, R.M. | Deposit date: | 2002-12-05 | Release date: | 2002-12-25 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The only active mutant of thymidylate synthase D169, a residue far from the
site of methyl transfer, demonstrates the exquisite nature of enzyme
specificity. Protein Eng., 16, 2003
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4GEV
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![BU of 4gev by Molmil](/molmil-images/mine/4gev) | E. coli thymidylate synthase Y209W variant in complex with substrate and a cofactor analog | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-deoxy-5'-uridylic acid, Thymidylate synthase | Authors: | Newby, Z, Lee, T.T, Finer-Moore, J, Stroud, R.M. | Deposit date: | 2012-08-02 | Release date: | 2012-08-29 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A remote mutation affects the hydride transfer by disrupting concerted protein motions in thymidylate synthase. J.Am.Chem.Soc., 134, 2012
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