7PUT
 
 | | Crystal structure of Thioredoxin Reductase from Brugia Malayi in complex with NADP(H) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Fata, F, Ardini, M, Silvestri, I, Gabriele, F, Ippoliti, R, Gencheva, R, Cheng, Q, Arner, E.S.J, Angelucci, F, Williams, D.L. | | Deposit date: | 2021-09-30 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus.
Redox Biol, 51, 2022
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2RI6
 | | Crystal Structure of S112A mutant of a C-C hydrolase, BphD from Burkholderia xenovorans LB400 | | Descriptor: | 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase, MALONATE ION, SODIUM ION | | Authors: | Bhowmik, S, Bolin, J.T. | | Deposit date: | 2007-10-10 | | Release date: | 2007-11-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | The tautomeric half-reaction of BphD, a C-C bond hydrolase. Kinetic and structural evidence supporting a key role for histidine 265 of the catalytic triad.
J.Biol.Chem., 282, 2007
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7PSA
 | | The acetogenin-bound complex I of Mus musculus resolved to 3.4 angstroms | | Descriptor: | (3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... | | Authors: | Grba, D, Hirst, J. | | Deposit date: | 2021-09-22 | | Release date: | 2022-04-06 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-electron microscopy reveals how acetogenins inhibit mitochondrial respiratory complex I.
J.Biol.Chem., 298, 2022
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6IO6
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3E2T
 | | The catalytic domain of chicken tryptophan hydroxylase 1 with bound tryptophan | | Descriptor: | FE (III) ION, IMIDAZOLE, SULFATE ION, ... | | Authors: | Windahl, M.S, Petersen, C.R, Christensen, H.E.C, Harris, P. | | Deposit date: | 2008-08-06 | | Release date: | 2008-11-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of tryptophan hydroxylase with bound amino acid substrate
Biochemistry, 47, 2008
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5X3K
 | | Kfla1895 D451A mutant in complex with isomaltose | | Descriptor: | GLYCEROL, Glycoside hydrolase family 31, SULFATE ION, ... | | Authors: | Tanaka, Y, Chen, M, Tagami, T, Yao, M, Kimura, A. | | Deposit date: | 2017-02-06 | | Release date: | 2018-02-07 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Glycoside hydrolase mutant in complex with product
To Be Published
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6EHH
 | | Crystal structure of mouse MTH1 mutant L116M with inhibitor TH588 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, COPPER (II) ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gustafsson, R, Narwal, M, Jemth, A.-S, Almlof, I, Warpman Berglund, U, Helleday, T, Stenmark, P. | | Deposit date: | 2017-09-13 | | Release date: | 2018-01-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures and Inhibitor Interactions of Mouse and Dog MTH1 Reveal Species-Specific Differences in Affinity.
Biochemistry, 57, 2018
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4M81
 | | The structure of E292S glycosynthase variant of exo-1,3-beta-glucanase from Candida albicans complexed with 1-fluoro-alpha-D-glucopyranoside (donor) and p-nitrophenyl beta-D-glucopyranoside (acceptor) at 1.86A resolution | | Descriptor: | 4-nitrophenyl beta-D-glucopyranoside, EXO-1,3-BETA-GLUCANASE, GLYCEROL, ... | | Authors: | Nakatani, Y, Cutfield, S.M, Larsen, D.S, Cutfield, J.F. | | Deposit date: | 2013-08-12 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Major Change in Regiospecificity for the Exo-1,3-beta-glucanase from Candida albicans following Its Conversion to a Glycosynthase.
Biochemistry, 53, 2014
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2IHN
 | | Co-crystal of Bacteriophage T4 RNase H with a fork DNA substrate | | Descriptor: | 5'-D(*CP*TP*AP*AP*CP*TP*TP*TP*GP*AP*GP*GP*CP*AP*GP*AP*CP*C)-3', 5'-D(*GP*GP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*TP*AP*GP*TP*CP*AP*A)-3', Ribonuclease H | | Authors: | Devos, J.M, Mueser, T.C. | | Deposit date: | 2006-09-26 | | Release date: | 2007-08-21 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of bacteriophage T4 5' nuclease in complex with a branched DNA reveals how FEN-1 family nucleases bind their substrates.
J.Biol.Chem., 282, 2007
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2RK4
 | | Structure of M26I DJ-1 | | Descriptor: | Protein DJ-1 | | Authors: | Lakshminarasimhan, M, Maldonado, M.T, Zhou, W, Fink, A.L, Wilson, M.A. | | Deposit date: | 2007-10-16 | | Release date: | 2008-01-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural Impact of Three Parkinsonism-Associated Missense Mutations on Human DJ-1.
Biochemistry, 47, 2008
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6IM6
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-22 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6EOH
 | | Reductive Aminase from Aspergillus terreus in complex with NADPH and ethyl levulinate | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Reductive Aminase, ethyl levulinate | | Authors: | Sharma, M, Grogan, G, Mangas-Sanchez, J, Turner, N.J. | | Deposit date: | 2017-10-09 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Mechanism for Reductive Amination Catalyzed by Fungal Reductive Aminases
Acs Catalysis, 2018
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3HDE
 | | Crystal structure of full-length endolysin R21 from phage 21 | | Descriptor: | Lysozyme | | Authors: | Sun, Q, Arockiasamy, A, McKee, E, Caronna, E, Sacchettini, J.C. | | Deposit date: | 2009-05-07 | | Release date: | 2009-11-03 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Regulation of a muralytic enzyme by dynamic membrane topology.
Nat.Struct.Mol.Biol., 16, 2009
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5XHJ
 | | Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan | | Descriptor: | 5-cyclohexylpentanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Suzuki, K, Shoji, O, Stanfield, J.K, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y. | | Deposit date: | 2017-04-21 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Control of stereoselectivity of benzylic hydroxylation catalysed by wild-type cytochrome P450BM3 using decoy molecules
CATALYSIS SCIENCE AND TECHNOLOGY, 7, 2017
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6IMT
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | Descriptor: | (1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Zhang, X.L, Su, H.X, Xu, Y.C. | | Deposit date: | 2018-10-23 | | Release date: | 2019-10-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.483 Å) | | Cite: | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6EP4
 | | Human butyrylcholinesterase in complex with decamethonium | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Nachon, F, Brazzolotto, X, Wandhammer, M, Trovaslet-Leroy, M, Rosenberry, T.L, Macdonald, I.R, Darvesh, S. | | Deposit date: | 2017-10-10 | | Release date: | 2017-12-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.30005383 Å) | | Cite: | Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study.
Molecules, 22, 2017
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6ABZ
 | | Crystal Structure of HEWL in deionized water | | Descriptor: | CHLORIDE ION, Lysozyme C, S-1,2-PROPANEDIOL, ... | | Authors: | Seyedarabi, A, Seraj, Z. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The role of Cinnamaldehyde and Phenyl ethyl alcohol as two types of precipitants affecting protein hydration levels.
Int.J.Biol.Macromol., 146, 2019
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4PHI
 | | Crystal structure of HEWL with hexatungstotellurate(VI) | | Descriptor: | 6-tungstotellurate(VI), ACETATE ION, GLYCEROL, ... | | Authors: | Bijelic, A, Molitor, C, Mauracher, S.G, Al-Oweini, R, Kortz, U, Rompel, A. | | Deposit date: | 2014-05-06 | | Release date: | 2015-01-14 | | Last modified: | 2015-01-21 | | Method: | X-RAY DIFFRACTION (1.811 Å) | | Cite: | Hen Egg-White Lysozyme Crystallisation: Protein Stacking and Structure Stability Enhanced by a Tellurium(VI)-Centred Polyoxotungstate.
Chembiochem, 16, 2015
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6EQ3
 | | MTH1 in complex with fragment 9 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION, [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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7V40
 | | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 | | Descriptor: | PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, p450tol monooxygenase | | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity
Acs Catalysis, 12, 2022
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7V41
 | | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with toluene. | | Descriptor: | PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, TOLUENE, ... | | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity
Acs Catalysis, 12, 2022
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6IO0
 | | Human IDH1 R132C mutant complexed with compound A. | | Descriptor: | (2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid, CITRIC ACID, GLYCEROL, ... | | Authors: | Suzuki, M, Baba, D, Hanzawa, H. | | Deposit date: | 2018-10-29 | | Release date: | 2019-10-30 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A Potent Blood-Brain Barrier-Permeable Mutant IDH1 Inhibitor Suppresses the Growth of Glioblastoma with IDH1 Mutation in a Patient-Derived Orthotopic Xenograft Model.
Mol.Cancer Ther., 19, 2020
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6EQ5
 | | MTH1 in complex with fragment 4 | | Descriptor: | 1H-benzimidazol-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Ligand retargeting by binding site analogy.
Eur.J.Med.Chem., 175, 2019
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4PRU
 | | Crystal structure of dimethyllysine hen egg-white lysozyme in complex with sclx4 at 2.2 A resolution | | Descriptor: | 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid, GLYCEROL, Lysozyme C | | Authors: | McGovern, R.E, Lyons, J.A, Crowley, P.B. | | Deposit date: | 2014-03-06 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural study of a small molecule receptor bound to dimethyllysine in lysozyme.
Chem Sci, 6, 2015
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7V44
 | | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with meta-chlorotoluene. | | Descriptor: | 1-chloranyl-2-methyl-benzene, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity
Acs Catalysis, 12, 2022
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