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6COB	AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,F179L,A209I Descriptor: Alpha-hydroxynitrile lyase, CHLORIDE ION, GLYCEROL Authors: Jones, B.J, Kazlauskas, R.J, Desrouleaux, R. Deposit date: 2018-03-12 Release date: 2019-03-20 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.82 Å) Cite: AtHNL enantioselectivity mutants To be published
6COI	AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,A209I with CYANIDE, benzaldehyde, MANDELIC ACID NITRILE Descriptor: (2R)-hydroxy(phenyl)ethanenitrile, (S)-MANDELIC ACID NITRILE, Alpha-hydroxynitrile lyase, ... Authors: Jones, B.J, Kazlauskas, R.J, Desrouleaux, R. Deposit date: 2018-03-12 Release date: 2019-03-20 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.024 Å) Cite: AtHNL enantioselectivity mutants To be published
7CG2	Vigna radiata Epoxide hydrolase mutant Descriptor: Epoxide hydrolase Authors: Li, F.L, Yu, H.L, Xu, J.H. Deposit date: 2020-06-30 Release date: 2021-07-07 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.001 Å) Cite: Reprogramming Epoxide Hydrolase to Improve Enantioconvergence in Hydrolysis of Styrene Oxide Scaffolds Adv.Synth.Catal., 362, 2021
7CG6	Vigna radiata Epoxide hydrolase mutant M263Q Descriptor: Epoxide hydrolase Authors: Li, F.L, Yu, H.L, Xu, J.H. Deposit date: 2020-06-30 Release date: 2021-07-07 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2 Å) Cite: Reprogramming Epoxide Hydrolase to Improve Enantioconvergence in Hydrolysis of Styrene Oxide Scaffolds Adv.Synth.Catal., 362, 2021
6TY7	Crystal structure of haloalkane dehalogenase variant DhaA115 domain-swapped dimer type-1 Descriptor: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, ... Authors: Markova, K, Chaloupkova, R, Damborsky, J, Marek, M. Deposit date: 2020-01-15 Release date: 2021-01-27 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Computational Enzyme Stabilization Can Affect Folding Energy Landscapes and Lead to Catalytically Enhanced Domain-Swapped Dimers Acs Catalysis, 11, 2021
5VNP	X-ray crystal structure of Halotag bound to the P1 benzoxadiazole fluorogenic ligand Descriptor: CHLORIDE ION, Haloalkane dehalogenase, N-{2-[2-(hexyloxy)ethoxy]ethyl}-N~2~-methyl-N~2~-{[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinamide Authors: Dunham, N.P, Boal, A.K. Deposit date: 2017-05-01 Release date: 2017-06-14 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.23 Å) Cite: AgHalo: A Facile Fluorogenic Sensor to Detect Drug-Induced Proteome Stress. Angew. Chem. Int. Ed. Engl., 56, 2017
6COG	AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,A209I with benzaldehyde Descriptor: Alpha-hydroxynitrile lyase, CHLORIDE ION, GLYCEROL, ... Authors: Jones, B.J, Kazlauskas, R.J, Desrouleaux, R. Deposit date: 2018-03-12 Release date: 2019-03-20 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.8 Å) Cite: AtHNL enantioselectivity mutants To be published
5UOH	Crystal Structure of Hip1 (Rv2224c) T466A mutant Descriptor: Carboxylesterase A Authors: Naffin-Olivos, J.L, Daab, A, White, A, Goldfarb, N, Milne, A.C, Liu, D, Baikovitz, J, Dunn, B.M, Rengarajan, J, Petsko, G.A, Ringe, D. Deposit date: 2017-01-31 Release date: 2017-04-12 Last modified: 2019-12-11 Method: X-RAY DIFFRACTION (2.609 Å) Cite: Structure Determination of Mycobacterium tuberculosis Serine Protease Hip1 (Rv2224c). Biochemistry, 56, 2017
7D79	The structure of DcsB complex with its substrate analogue Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DltD domain-containing protein, ... Authors: Tang, Y, Zhou, J.H, Wang, G.Q. Deposit date: 2020-10-03 Release date: 2021-01-27 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (2.10411429 Å) Cite: A Polyketide Cyclase That Forms Medium-Ring Lactones. J.Am.Chem.Soc., 143, 2021
6T6X	Structure of the Bottromycin epimerase BotH in complex with substrate Descriptor: (4~{R})-2-[(1~{R})-1-[[(2~{S})-2-[[(2~{S})-3-methyl-2-[[(4~{Z},6~{S},9~{S},12~{S})-2,8,11-tris(oxidanylidene)-6,9-di(propan-2-yl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-3-oxidanyl-3-oxidanylidene-propyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid, BotH Authors: Koehnke, J, Sikandar, A. Deposit date: 2019-10-20 Release date: 2020-07-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.25 Å) Cite: The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes. Nat.Chem.Biol., 16, 2020
6T70	Structure of the Bottromycin epimerase BotH in complex with Bottromycin A2 derivative Descriptor: BotH, Bottromycin A2 derivative, CHLORIDE ION, ... Authors: Koehnke, J, Sikandar, A. Deposit date: 2019-10-20 Release date: 2020-07-15 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.58 Å) Cite: The bottromycin epimerase BotH defines a group of atypical alpha / beta-hydrolase-fold enzymes. Nat.Chem.Biol., 16, 2020
6CL4	LipC12 - Lipase from metagenomics Descriptor: Lipase C12 Authors: Iulek, J, Martini, V.P, Krieger, N, Glogauer, A, Souza, E.M. Deposit date: 2018-03-01 Release date: 2019-03-13 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.64 Å) Cite: Structure solution and analyses of the first true lipase obtained from metagenomics indicate potential for increased thermostability. N Biotechnol, 53, 2019
8OOH	Cryo-EM map of the focused refinement of the subfamily III haloalkane dehalogenase from Haloferax mediterranei dimer forming hexameric assembly. Descriptor: Alpha/beta fold hydrolase Authors: Polak, M, Novacek, J, Chmelova, K, Marek, M. Deposit date: 2023-04-05 Release date: 2023-10-11 Method: ELECTRON MICROSCOPY (7 Å) Cite: Multimeric structure of a subfamily III haloalkane dehalogenase-like enzyme solved by combination of cryo-EM and x-ray crystallography. Protein Sci., 32, 2023
5URO	Structure of a soluble epoxide hydrolase identified in Trichoderma reesei Descriptor: 2,2'-oxydi(ethyn-1-ol), Predicted protein Authors: Wilson, C, de Oliveira, G, Chambergo, F, Dias, M.V.B. Deposit date: 2017-02-11 Release date: 2017-05-31 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.701 Å) Cite: Structure of a soluble epoxide hydrolase identified in Trichoderma reesei. Biochim. Biophys. Acta, 1865, 2017
5W8P	Homoserine transacetylase MetX from Mycobacterium abscessus Descriptor: GLYCEROL, Homoserine O-acetyltransferase, PHOSPHATE ION, ... Authors: Rodriguez, E.S, Reed, R.W, Korotkov, K.V. Deposit date: 2017-06-22 Release date: 2017-07-12 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.69 Å) Cite: Structural analysis of mycobacterial homoserine transacetylases central to methionine biosynthesis reveals druggable active site. Sci Rep, 9, 2019
5UXZ	X-ray crystal structure of Halotag bound to the P9 benzothiadiazole fluorogenic ligand Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Haloalkane dehalogenase, ... Authors: Dunham, N.P, Boal, A.K. Deposit date: 2017-02-23 Release date: 2017-03-08 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (1.92 Å) Cite: The Cation-pi Interaction Enables a Halo-Tag Fluorogenic Probe for Fast No-Wash Live Cell Imaging and Gel-Free Protein Quantification. Biochemistry, 56, 2017
7D78	The structure of thioesterase DcsB Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DltD domain-containing protein, ... Authors: Tang, Y, Zhou, J.H, Wang, G.Q. Deposit date: 2020-10-03 Release date: 2021-01-27 Last modified: 2024-03-27 Method: X-RAY DIFFRACTION (1.96543121 Å) Cite: A Polyketide Cyclase That Forms Medium-Ring Lactones. J.Am.Chem.Soc., 143, 2021
6SP5	Structure of hyperstable haloalkane dehalogenase variant DhaA115 Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Haloalkane dehalogenase, ... Authors: Chmelova, K, Markova, K, Damborsky, J, Marek, M. Deposit date: 2019-08-30 Release date: 2020-11-18 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst. Chem Sci, 11, 2020
6COF	AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,A209I Descriptor: Alpha-hydroxynitrile lyase, CHLORIDE ION, GLYCEROL Authors: Jones, B.J, Kazlauskas, R.J, Desrouleaux, R. Deposit date: 2018-03-12 Release date: 2019-03-20 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.52 Å) Cite: AtHNL enantioselectivity mutants To be published
6COC	AtHNL enantioselectivity mutant At-A9-H7 Apo, Y13C,Y121L,P126F,L128W,C131T,F179L,A209I with benzaldehyde Descriptor: Alpha-hydroxynitrile lyase, CHLORIDE ION, GLYCEROL, ... Authors: Jones, B.J, Kazlauskas, R.J, Desrouleaux, R. Deposit date: 2018-03-12 Release date: 2019-03-20 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.93 Å) Cite: AtHNL enantioselectivity mutants To be published
8JY1	Structure of Mangifera Indica Epoxide hydrolase 2 Descriptor: Epoxide hydrolase-2, TETRAETHYLENE GLYCOL Authors: Bhoite, A.S, Gupta, V.S, Kulkarni, K.A. Deposit date: 2023-07-02 Release date: 2024-08-07 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Structure of Mangifera Indica Epoxide hydrolase 2 To Be Published
8ORO	CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER HYPEROXYC CONDITIONS Descriptor: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-methyl-quinolin-4(1H)-one, D(-)-TARTARIC ACID, ... Authors: Bui, S, Steiner, R.A. Deposit date: 2023-04-15 Release date: 2024-01-17 Method: X-RAY DIFFRACTION (2 Å) Cite: Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold. Chem Sci, 14, 2023
8OXN	CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER NORMOXYC CONDITIONS Descriptor: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-methyl-quinolin-4(1H)-one, GLYCEROL, ... Authors: Bui, S, Steiner, R.A. Deposit date: 2023-05-02 Release date: 2024-01-17 Method: X-RAY DIFFRACTION (2 Å) Cite: Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold. Chem Sci, 14, 2023
8OXT	CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) H251A VARIANT COMPLEXED WITH N-ACETYLANTHRANILATE AS RESULT OF IN CRYSTALLO TURNOVER OF ITS NATURAL SUBSTRATE 1-H-3-HYDROXY-4- OXOQUINALDINE UNDER HYPEROXIC CONDITIONS Descriptor: 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-(ACETYLAMINO)BENZOIC ACID, GLYCEROL, ... Authors: Bui, S, Steiner, R.A. Deposit date: 2023-05-02 Release date: 2024-01-17 Method: X-RAY DIFFRACTION (2.003 Å) Cite: Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold. Chem Sci, 14, 2023
8PI1	Bicyclic INCYPRO Pseudomonas fluorescens esterase Descriptor: Arylesterase, GLYCEROL, N-[2-[3,5-bis[2-(2-iodanylethanoylamino)ethanoyl]-1,3,5-triazinan-1-yl]-2-oxidanylidene-ethyl]-2-iodanyl-ethanamide Authors: Kiehstaller, S, Pearce, N.M, Grossmann, T.N, Hennig, S. Deposit date: 2023-06-20 Release date: 2023-11-01 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Covalent bicyclization of protein complexes yields durable quaternary structures. Chem, 10, 2024

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