6P3K
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![BU of 6p3k by Molmil](/molmil-images/mine/6p3k) | Crystal structure of LigU(C100S) | Descriptor: | (4E)-oxalomesaconate Delta-isomerase, CHLORIDE ION | Authors: | Cory, S.A, Hogancamp, T.N, Raushel, F.M, Barondeau, D.P. | Deposit date: | 2019-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure and Chemical Reaction Mechanism of LigU, an Enzyme That Catalyzes an Allylic Isomerization in the Bacterial Degradation of Lignin. Biochemistry, 58, 2019
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6P3J
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![BU of 6p3j by Molmil](/molmil-images/mine/6p3j) | Crystal structure of LigU | Descriptor: | (4E)-oxalomesaconate Delta-isomerase, CALCIUM ION, CHLORIDE ION, ... | Authors: | Cory, S.A, Hogancamp, T.N, Raushel, F.M, Barondeau, D.P. | Deposit date: | 2019-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure and Chemical Reaction Mechanism of LigU, an Enzyme That Catalyzes an Allylic Isomerization in the Bacterial Degradation of Lignin. Biochemistry, 58, 2019
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4TMN
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![BU of 4tmn by Molmil](/molmil-images/mine/4tmn) | SLOW-AND FAST-BINDING INHIBITORS OF THERMOLYSIN DISPLAY DIFFERENT MODES OF BINDING. CRYSTALLOGRAPHIC ANALYSIS OF EXTENDED PHOSPHONAMIDATE TRANSITION-STATE ANALOGUES | Descriptor: | CALCIUM ION, N-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]-L-leucyl-L-alanine, THERMOLYSIN, ... | Authors: | Holden, H.M, Tronrud, D.E, Monzingo, A.F, Weaver, L.H, Matthews, B.W. | Deposit date: | 1987-06-29 | Release date: | 1989-01-09 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Slow- and fast-binding inhibitors of thermolysin display different modes of binding: crystallographic analysis of extended phosphonamidate transition-state analogues. Biochemistry, 26, 1987
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6YB7
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![BU of 6yb7 by Molmil](/molmil-images/mine/6yb7) | SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19). | Descriptor: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE | Authors: | Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A. | Deposit date: | 2020-03-16 | Release date: | 2020-03-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | COVID-19 main protease with unliganded active site To Be Published
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6Y84
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![BU of 6y84 by Molmil](/molmil-images/mine/6y84) | SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19) | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | COVID-19 main protease with unliganded active site To Be Published
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4J35
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![BU of 4j35 by Molmil](/molmil-images/mine/4j35) | Molecular Engineering of Organophosphate Hydrolysis Activity from a Weak Promiscuous Lactonase Template | Descriptor: | COBALT (II) ION, Phosphotriesterase, putative | Authors: | Sterner, R, Raushel, F, Meier, M, Rajendran, C, Malisi, C, Fox, N, Schlee, S, Barondeau, D, Cker, B.H. | Deposit date: | 2013-02-05 | Release date: | 2013-07-24 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (1.783 Å) | Cite: | Molecular engineering of organophosphate hydrolysis activity from a weak promiscuous lactonase template. J.Am.Chem.Soc., 135, 2013
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4J5N
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![BU of 4j5n by Molmil](/molmil-images/mine/4j5n) | Crystal Structure of a Deinococcus radiodurans PTE-like lactonase (drPLL) mutant Y28L/D71N/E101G/E179D/V235L/L270M | Descriptor: | COBALT (II) ION, Phosphotriesterase, putative | Authors: | Meier, M.M, Rajendran, C, Malisi, C, Fox, N.G, Xu, C, Schlee, S, Barondeau, D.P, Hocker, B, Sterner, R, Raushel, F.M. | Deposit date: | 2013-02-08 | Release date: | 2013-07-24 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Molecular engineering of organophosphate hydrolysis activity from a weak promiscuous lactonase template. J.Am.Chem.Soc., 135, 2013
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8PN6
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![BU of 8pn6 by Molmil](/molmil-images/mine/8pn6) | Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus | Descriptor: | Genome polyprotein, Serine protease subunit NS2B | Authors: | Ni, X, Fairhead, M, Balcomb, B.H, Aschenbrenner, J.C, Ferreira, L.M, Godoy, A.S, Lithgo, R.M, MacLean, E.M, Marples, P.G, Thompson, W, Tomlinson, C.W.E, Szommer, T, Wild, C, Wright, N.D, Koekemoer, L, Fearon, D, Walsh, M.A, von Delft, F. | Deposit date: | 2023-06-29 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus To Be Published
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8AXP
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![BU of 8axp by Molmil](/molmil-images/mine/8axp) | |
8POA
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![BU of 8poa by Molmil](/molmil-images/mine/8poa) | Structure of Coxsackievirus A16 (G-10) 2A protease | Descriptor: | GLYCEROL, Protease 2A, ZINC ION | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | Deposit date: | 2023-07-04 | Release date: | 2023-08-02 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of EV A71 2A protease - to be published To Be Published
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5CRO
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![BU of 5cro by Molmil](/molmil-images/mine/5cro) | |
6S2Y
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![BU of 6s2y by Molmil](/molmil-images/mine/6s2y) | Water-soluble Chlorophyll Protein (WSCP) from Lepidium virginicum with Chlorophyll-b | Descriptor: | CHLOROPHYLL B, Water-soluble chlorophyll protein | Authors: | Agostini, A, Meneghin, E, Gewehr, L, Pedron, D, Palm, D.M, Carbonera, D, Paulsen, H, Jaenicke, E, Collini, E. | Deposit date: | 2019-06-23 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | How water-mediated hydrogen bonds affect chlorophyll a/b selectivity in Water-Soluble Chlorophyll Protein. Sci Rep, 9, 2019
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2VA5
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![BU of 2va5 by Molmil](/molmil-images/mine/2va5) | X-ray crystal structure of beta secretase complexed with compound 8c | Descriptor: | 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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2VA7
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![BU of 2va7 by Molmil](/molmil-images/mine/2va7) | X-ray crystal structure of beta secretase complexed with compound 27 | Descriptor: | (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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2VA6
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![BU of 2va6 by Molmil](/molmil-images/mine/2va6) | X-ray crystal structure of beta secretase complexed with compound 24 | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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2QT2
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![BU of 2qt2 by Molmil](/molmil-images/mine/2qt2) | Cyclized-Dehydrated Intermediate of GFP Variant Q183E in Chromophore Maturation | Descriptor: | 1,2-ETHANEDIOL, Green fluorescent protein | Authors: | Wood, T.I, Barondeau, D.P, Hitomi, C, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2007-07-31 | Release date: | 2009-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Kinetically Isolated Reaction Intermediates Provide Structural Characterization of the Green Fluorescence Protein Fluorophore Biosynthesis Pathway To be Published
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2QRF
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![BU of 2qrf by Molmil](/molmil-images/mine/2qrf) | Green Fluorescent Protein: Cyclized-only Intermediate of Chromophore Maturation in the Q183E variant | Descriptor: | 1,2-ETHANEDIOL, Green fluorescent protein, MAGNESIUM ION | Authors: | Wood, T.I, Barondeau, D.P, Hitomi, C, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2007-07-28 | Release date: | 2009-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Green Fluorescent Protein Chromophore - Cyclized Intermediate To be Published
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2QZ0
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![BU of 2qz0 by Molmil](/molmil-images/mine/2qz0) | Mature Q183E variant of Green Fluorescent Protein Chromophore | Descriptor: | Green fluorescent protein, MAGNESIUM ION | Authors: | Wood, T.I, Barondeau, D.P, Hitomi, C, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2007-08-15 | Release date: | 2009-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Kinetically Isolated Reaction Intermediates Provide Structural Characterization of the GFP Fluorophore Biosynthesis Pathway To be Published
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2AWL
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![BU of 2awl by Molmil](/molmil-images/mine/2awl) | Mature R96K GFP mutant | Descriptor: | MAGNESIUM ION, green fluorescent protein | Authors: | Wood, T.I, Barondeau, D.P, Hitomi, C, Kassmann, C.J, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2005-09-01 | Release date: | 2006-04-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Defining the role of arginine 96 in green fluorescent protein fluorophore biosynthesis. Biochemistry, 44, 2005
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6S2Z
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![BU of 6s2z by Molmil](/molmil-images/mine/6s2z) | Water-soluble Chlorophyll Protein (WSCP) from Brassica oleracea var. Botrytis with Chlorophyll-b | Descriptor: | CHLOROPHYLL B, Water-Soluble Chlorophyll Protein | Authors: | Agostini, A, Meneghin, E, Gewehr, L, Pedron, D, Palm, D.M, Carbonera, D, Paulsen, H, Jaenicke, E, Collini, E. | Deposit date: | 2019-06-23 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | How water-mediated hydrogen bonds affect chlorophyll a/b selectivity in Water-Soluble Chlorophyll Protein. Sci Rep, 9, 2019
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8CNX
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![BU of 8cnx by Molmil](/molmil-images/mine/8cnx) | Structure of Enterovirus D68 3C protease | Descriptor: | Protease 3C | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | Deposit date: | 2023-02-24 | Release date: | 2023-04-05 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structure of EV D68 3C protease To Be Published
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8CO8
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![BU of 8co8 by Molmil](/molmil-images/mine/8co8) | Structure of West Nile Virus NS2B-NS3 protease | Descriptor: | Serine protease subunit NS2B,Serine protease/Helicase NS3 | Authors: | Fairhead, M, Godoy, A.S, Koekemoer, L, Balcomb, B.H, Lithgo, R.M, Aschenbrenner, J.C, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | Deposit date: | 2023-02-27 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Structure of West Nile Virus NS2B-NS3 protease - to be published To Be Published
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2AWM
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![BU of 2awm by Molmil](/molmil-images/mine/2awm) | GFP R96A chromophore maturation recovery mutant R96A Q183R | Descriptor: | MAGNESIUM ION, green fluorescent protein | Authors: | Wood, T.I, Barondeau, D.P, Hitomi, C, Kassmann, C.J, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2005-09-01 | Release date: | 2006-04-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Defining the role of arginine 96 in green fluorescent protein fluorophore biosynthesis. Biochemistry, 44, 2005
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2AWJ
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![BU of 2awj by Molmil](/molmil-images/mine/2awj) | GFP R96M pre-cyclized intermediate in chromophore formation | Descriptor: | MAGNESIUM ION, green-fluorescent protein | Authors: | Wood, T.I, Barondeau, D.P, Hitomi, C, Kassmann, C.J, Tainer, J.A, Getzoff, E.D. | Deposit date: | 2005-09-01 | Release date: | 2006-04-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Defining the role of arginine 96 in green fluorescent protein fluorophore biosynthesis. Biochemistry, 44, 2005
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2V4E
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![BU of 2v4e by Molmil](/molmil-images/mine/2v4e) | A non-cytotoxic DsRed variant for whole-cell labeling | Descriptor: | RED FLUORESCENT PROTEIN DRFP583 | Authors: | Strack, R.L, Strongin, D.E, Bhattacharyya, D, Tao, W, Berman, A, Broxmeyer, H.E, Keenan, R.J, Glick, B.S. | Deposit date: | 2008-09-20 | Release date: | 2008-11-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Noncytotoxic Dsred Variant for Whole-Cell Labeling. Nat.Methods, 5, 2008
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