7PHM
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4EQW
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![BU of 4eqw by Molmil](/molmil-images/mine/4eqw) | Crystal Structure of the Y361F, Y419F Mutant of Staphylococcus aureus CoADR | Descriptor: | CHLORIDE ION, COENZYME A, Coenzyme A disulfide reductase, ... | Authors: | Edwards, J.S, Wallace, B.D, Wallen, J.R, Claiborne, A, Redinbo, M.R. | Deposit date: | 2012-04-19 | Release date: | 2012-10-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights. Biochemistry, 51, 2012
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4EQX
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![BU of 4eqx by Molmil](/molmil-images/mine/4eqx) | Crystal Structure of the C43S Mutant of Staphylococcus aureus CoADR | Descriptor: | CHLORIDE ION, Coenzyme A disulfide reductase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Edwards, J.S, Wallace, B.D, Wallen, J.R, Claiborne, A, Redinbo, M.R. | Deposit date: | 2012-04-19 | Release date: | 2012-10-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights. Biochemistry, 51, 2012
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4EMW
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![BU of 4emw by Molmil](/molmil-images/mine/4emw) | Crystal Structure of Staphylococcus aureus bound with the covalent inhibitor EtVC-CoA | Descriptor: | CHLORIDE ION, Coenzyme A disulfide reductase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Edwards, J.S, Wallace, B.D, Claiborne, A, Redinbo, M.R. | Deposit date: | 2012-04-12 | Release date: | 2012-10-17 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Turnover-Dependent Covalent Inactivation of Staphylococcus aureus Coenzyme A-Disulfide Reductase by Coenzyme A-Mimetics: Mechanistic and Structural Insights. Biochemistry, 51, 2012
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7UC3
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7UI8
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4HT4
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8P0D
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![BU of 8p0d by Molmil](/molmil-images/mine/8p0d) | Human 14-3-3 sigma in complex with human MDM2 peptide | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Roversi, P, Ward, J, Doveston, R, Kwon, H, Romartinez Alonso, B. | Deposit date: | 2023-05-10 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Characterizing the protein-protein interaction between MDM2 and 14-3-3 sigma ; proof of concept for small molecule stabilization. J.Biol.Chem., 300, 2024
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8GCI
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8BI5
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![BU of 8bi5 by Molmil](/molmil-images/mine/8bi5) | Crystal structure of human Choline Kinase A in complex with UNC0737 | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ... | Authors: | Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-01 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of human Choline Kinase A in complex with UNC0737 To Be Published
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8BI6
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![BU of 8bi6 by Molmil](/molmil-images/mine/8bi6) | Crystal structure of human Choline Kinase A in complex with UNC0638 | Descriptor: | 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ... | Authors: | Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-01 | Release date: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of human Choline Kinase A in complex with UNC0638 To Be Published
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5N8Q
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![BU of 5n8q by Molmil](/molmil-images/mine/5n8q) | Structure of truncated Norcoclaurine Synthase from Thalictrum flavum | Descriptor: | S-norcoclaurine synthase | Authors: | Sula, A, Lichman, B.R, Pesnot, T, Ward, J.M, Hailes, H.C, Keep, N.H. | Deposit date: | 2017-02-24 | Release date: | 2017-09-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Evidence for the Dopamine-First Mechanism of Norcoclaurine Synthase. Biochemistry, 56, 2017
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5NON
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![BU of 5non by Molmil](/molmil-images/mine/5non) | Structure of truncated Norcoclaurine Synthase from Thalictrum flavum with product mimic | Descriptor: | 4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol, S-norcoclaurine synthase | Authors: | Sula, A, Lichman, B.R, Pesnot, T, Ward, J.M, Hailes, H.C, Keep, N.H. | Deposit date: | 2017-04-12 | Release date: | 2017-09-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Evidence for the Dopamine-First Mechanism of Norcoclaurine Synthase. Biochemistry, 56, 2017
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1XSF
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![BU of 1xsf by Molmil](/molmil-images/mine/1xsf) | Solution structure of a resuscitation promoting factor domain from Mycobacterium tuberculosis | Descriptor: | Probable resuscitation-promoting factor rpfB | Authors: | Cohen-Gonsaud, M, Barthe, P, Henderson, B, Ward, J, Roumestand, C, Keep, N.H. | Deposit date: | 2004-10-19 | Release date: | 2005-02-15 | Last modified: | 2022-03-02 | Method: | SOLUTION NMR | Cite: | The structure of a resuscitation-promoting factor domain from Mycobacterium tuberculosis shows homology to lysozymes Nat.Struct.Mol.Biol., 12, 2005
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4CMF
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![BU of 4cmf by Molmil](/molmil-images/mine/4cmf) | The (R)-selective transaminase from Nectria haematococca with inhibitor bound | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID, AMINOTRANSFERASE, ... | Authors: | Sayer, C, Isupov, M, Martinez-Torres, R.J, Richter, N, Hailes, H.C, Ward, J, Littlechild, J. | Deposit date: | 2014-01-16 | Release date: | 2014-03-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | The Substrate Specificity, Enantioselectivity and Structure of the (R)-Selective Amine:Pyruvate Transaminase from Nectria Haematococca. FEBS J., 281, 2014
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4CMD
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![BU of 4cmd by Molmil](/molmil-images/mine/4cmd) | The (R)-selective transaminase from Nectria haematococca | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AMINOTRANSFERASE, PYRIDOXAL-5'-PHOSPHATE | Authors: | Sayer, C, Isupov, M, Martinez-Torres, R.J, Richter, N, Hailes, H.C, Ward, J, Littlechild, J. | Deposit date: | 2014-01-16 | Release date: | 2014-03-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | The Substrate Specificity, Enantioselectivity and Structure of the (R)-Selective Amine:Pyruvate Transaminase from Nectria Haematococca. FEBS J., 281, 2014
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3ZRR
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![BU of 3zrr by Molmil](/molmil-images/mine/3zrr) | Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus | Descriptor: | 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID, CALCIUM ION, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT) | Authors: | Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J. | Deposit date: | 2011-06-17 | Release date: | 2012-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus Acta Crystallogr.,Sect.D, 68, 2012
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6NEF
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![BU of 6nef by Molmil](/molmil-images/mine/6nef) | Outer Membrane Cytochrome S Filament from Geobacter Sulfurreducens | Descriptor: | C-type cytochrome OmcS, HEME C, MAGNESIUM ION | Authors: | Filman, D.J, Marino, S.F, Ward, J.E, Yang, L, Mester, Z, Bullitt, E, Lovley, D.R, Strauss, M. | Deposit date: | 2018-12-17 | Release date: | 2019-07-03 | Last modified: | 2019-09-11 | Method: | ELECTRON MICROSCOPY (3.42 Å) | Cite: | Cryo-EM reveals the structural basis of long-range electron transport in a cytochrome-based bacterial nanowire. Commun Biol, 2, 2019
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3ZRP
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![BU of 3zrp by Molmil](/molmil-images/mine/3zrp) | Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus | Descriptor: | PYRIDOXAL-5'-PHOSPHATE, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT) | Authors: | Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J. | Deposit date: | 2011-06-17 | Release date: | 2012-06-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus Acta Crystallogr.,Sect.D, 68, 2012
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3ZRQ
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![BU of 3zrq by Molmil](/molmil-images/mine/3zrq) | Crystal structure and substrate specificity of a thermophilic archaeal serine : pyruvate aminotransferase from Sulfolobus solfataricus | Descriptor: | 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, SERINE-PYRUVATE AMINOTRANSFERASE (AGXT) | Authors: | Sayer, C, Bommer, M, Isupov, M.N, Ward, J, Littlechild, J. | Deposit date: | 2011-06-17 | Release date: | 2012-06-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure and Substrate Specificity of the Thermophilic Serine:Pyruvate Aminotransferase from Sulfolobus Solfataricus Acta Crystallogr.,Sect.D, 68, 2012
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2VIJ
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![BU of 2vij by Molmil](/molmil-images/mine/2vij) | Human BACE-1 in complex with 3-(1,1-dioxidotetrahydro-2H-1,2-thiazin- 2-yl)-5-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(1,2,3,4- tetrahydro-1-naphthalenylamino)propyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide | Authors: | Beswick, P, Charrier, N, Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Gleave, R, Hawkins, J, Hussain, I, Johnson, C.N, Macpherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Skidmore, J, Soleil, V, Smith, K.J, Stanway, S, Stemp, G, Stuart, A, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-04 | Release date: | 2008-01-29 | Last modified: | 2019-09-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 3: Identification of Hydroxy Ethylamines (Heas) with Nanomolar Potency in Cells. Bioorg.Med.Chem.Lett., 18, 2008
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2VIE
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![BU of 2vie by Molmil](/molmil-images/mine/2vie) | Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide | Descriptor: | BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-11-30 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VJ7
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![BU of 2vj7 by Molmil](/molmil-images/mine/2vj7) | Human BACE-1 in complex with 3-(ethylamino)-N-((1S,2R)-2-hydroxy-1-(phenylmethyl)-3-(((3-(trifluoromethyl)phenyl)methyl)amino)propyl)-5-(2-oxo-1-pyrrolidinyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VJ6
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![BU of 2vj6 by Molmil](/molmil-images/mine/2vj6) | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character. Bioorg.Med.Chem.Lett., 18, 2008
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2VIY
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![BU of 2viy by Molmil](/molmil-images/mine/2viy) | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide | Authors: | Clarke, B, Demont, E, Dingwall, C, Dunsdon, R, Faller, A, Hawkins, J, Hussain, I, MacPherson, D, Maile, G, Matico, R, Milner, P, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Riddell, D, Rowland, P, Soleil, V, Smith, K, Stanway, S, Stemp, G, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Ward, J, Wayne, G. | Deposit date: | 2007-12-06 | Release date: | 2008-01-29 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas). Bioorg.Med.Chem.Lett., 18, 2008
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