6C7L
| Structure of Iron containing alcohol dehydrogenase from Thermococcus thioreducens in a tetragonal crystal form | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Jones, J.A, Larson, S.B, McPherson, A. | Deposit date: | 2018-01-22 | Release date: | 2019-02-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | The structure of an iron-containing alcohol dehydrogenase from a hyperthermophilic archaeon in two chemical states. Acta Crystallogr F Struct Biol Commun, 75, 2019
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8VDZ
| A designed tetrahedral protein scaffold - DARP14 | Descriptor: | Subunit A, Subunit B | Authors: | Suder, D.S, Gonen, S. | Deposit date: | 2023-12-18 | Release date: | 2024-06-05 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Mitigating the Blurring Effect of CryoEM Averaging on a Flexible and Highly Symmetric Protein Complex through Sub-Particle Reconstruction. Int J Mol Sci, 25, 2024
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4HBY
| Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolin ligand | Descriptor: | 1,2-ETHANEDIOL, 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, Bromodomain-containing protein 4 | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2012-09-28 | Release date: | 2012-10-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit. J.Med.Chem., 55, 2012
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5AGM
| Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-2-Amino-5-(2-oxoacetimidamido)pentanoic acid | Descriptor: | (S)-2-AMINO-5-(2-OXOACETIMIDAMIDO)PENTANOIC ACID, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2015-02-02 | Release date: | 2015-04-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Mechanism of Inactivation of Neuronal Nitric Oxide Synthase by (S)-2-Amino-5-(2-(Methylthio)Acetimidamido)Pentanoic Acid. J.Am.Chem.Soc., 137, 2015
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4ZTS
| Human Aurora A catalytic domain bound to FK1142 | Descriptor: | (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one, (4S)-2-METHYL-2,4-PENTANEDIOL, Aurora kinase A | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | Deposit date: | 2015-05-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J.Med.Chem., 59, 2016
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4HGS
| Crystal structure of ck1gs with compound 13 | Descriptor: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3 | Authors: | Huang, X. | Deposit date: | 2012-10-08 | Release date: | 2012-11-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of ck1gs with compound 13 Acs Med.Chem.Lett
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5GUP
| Cryo-EM structure of mammalian respiratory supercomplex I1III2IV1 | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, Acyl carrier protein, ... | Authors: | Gu, J, Wu, M, Guo, R, Yang, M. | Deposit date: | 2016-08-30 | Release date: | 2017-03-29 | Last modified: | 2019-11-06 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structure of Mammalian Respiratory Supercomplex I1III2IV1 Cell, 167, 2016
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4GTV
| Engineered RabGGTase in complex with BMS analogue 13 | Descriptor: | 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate, CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, ... | Authors: | Guo, Z, Stigter, E.A, Bon, R.S, Waldmann, H, Blankenfeldt, W, Goody, R.S. | Deposit date: | 2012-08-29 | Release date: | 2012-10-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Development of Selective, Potent RabGGTase Inhibitors J.Med.Chem., 55, 2012
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4PD4
| Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione, ... | Authors: | Birth, D, Kao, W.-C, Hunte, C. | Deposit date: | 2014-04-17 | Release date: | 2014-06-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.04 Å) | Cite: | Structural analysis of atovaquone-inhibited cytochrome bc1 complex reveals the molecular basis of antimalarial drug action. Nat Commun, 5, 2014
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4GUI
| 1.78 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) in Complex with Quinate | Descriptor: | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid, 3-dehydroquinate dehydratase, NICKEL (II) ION | Authors: | Light, S.H, Minasov, G, Duban, M.-E, Shuvalova, L, Kwon, K, Lavie, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2012-08-29 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Crystal structures of type I dehydroquinate dehydratase in complex with quinate and shikimate suggest a novel mechanism of schiff base formation. Biochemistry, 53, 2014
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4H9T
| Structure of Geobacillus kaustophilus lactonase, mutant E101N with bound N-butyryl-DL-homoserine lactone | Descriptor: | FE (III) ION, MANGANESE (II) ION, N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide, ... | Authors: | Xue, B, Chow, J.Y, Yew, W.S, Robinson, R.C. | Deposit date: | 2012-09-24 | Release date: | 2012-11-07 | Last modified: | 2013-05-22 | Method: | X-RAY DIFFRACTION (2.097 Å) | Cite: | Structural evidence of a productive active site architecture for an evolved quorum-quenching GKL lactonase. Biochemistry, 52, 2013
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3ZOV
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | Descriptor: | 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ... | Authors: | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | Deposit date: | 2013-02-25 | Release date: | 2013-05-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones Acta Crystallogr.,Sect.D, 69, 2013
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3ZK5
| PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Podust, L.M. | Deposit date: | 2013-01-21 | Release date: | 2014-01-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation. J.Am.Chem.Soc., 136, 2014
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4IP5
| Crystal structure of l-fuconate dehydratase from Silicibacter sp. tm1040 liganded with Mg and d-erythronohydroxamate | Descriptor: | (2R,3R)-N,2,3,4-TETRAHYDROXYBUTANAMIDE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Fedorov, A.A, Fedorov, E.V, Lukk, T, Gerlt, J.A, Almo, S.C. | Deposit date: | 2013-01-09 | Release date: | 2013-12-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Crystal structure of l-fuconate dehydratase from Silicibacter sp. tm1040 liganded with Mg and d-erythronohydroxamate To be Published
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5CLS
| Structure of human methionine aminopeptidase-2 complexed with spiroepoxytriazole inhibitor (+)-31a | Descriptor: | (4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate, CHLORIDE ION, CITRIC ACID, ... | Authors: | Janowski, R, Miller, A.K, Niessing, D. | Deposit date: | 2015-07-16 | Release date: | 2016-01-13 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Spiroepoxytriazoles Are Fumagillin-like Irreversible Inhibitors of MetAP2 with Potent Cellular Activity. Acs Chem.Biol., 11, 2016
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3ZZ9
| Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 83 | Descriptor: | 3C PROTEINASE, ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE | Authors: | Tan, J, Anand, K, Mesters, J.R, Hilgenfeld, R. | Deposit date: | 2011-08-31 | Release date: | 2012-09-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Peptidic Alpha, Beta-Unsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations To be Published
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3ZPU
| Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | Deposit date: | 2013-03-01 | Release date: | 2013-11-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors J.Med.Chem., 56, 2013
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3ZZC
| Crystal structure of 3C protease mutant (T68A and N126Y) of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 83 | Descriptor: | 3C PROTEINASE, ETHYL (5S,8S,11R)-8-BENZYL-5-(2-TERT-BUTOXY-2-OXOETHYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE | Authors: | Tan, J, Anand, K, Mesters, J.R, Hilgenfeld, R. | Deposit date: | 2011-08-31 | Release date: | 2012-09-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Peptidic Alpha, Beta-Unsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations To be Published
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3ZZ8
| Crystal structure of 3C protease of coxsackievirus B3 complexed with alpha, beta-unsaturated ethyl ester inhibitor 82 | Descriptor: | 3C PROTEINASE, ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE | Authors: | Tan, J, Anand, K, Mesters, J.R, Hilgenfeld, R. | Deposit date: | 2011-08-31 | Release date: | 2012-09-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Peptidic Alpha, Beta-Unsaturated Ethyl Esters as Inhibitors of the 3C Protease of Coxsackie Virus B3: Crystal Structures, Antiviral Activities, and Resistance Mutations To be Published
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7QHR
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5BYB
| Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PA)2-IP4 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Wang, H, Shears, S.B. | Deposit date: | 2015-06-10 | Release date: | 2015-07-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthetic tools for studying the chemical biology of InsP8. Chem.Commun.(Camb.), 51, 2015
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5BZM
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5BZT
| Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule | Descriptor: | 2-(1,3-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinolin-8-amine, CD44 antigen, DIMETHYL SULFOXIDE, ... | Authors: | Liu, L.K, Finzel, B.C. | Deposit date: | 2015-06-11 | Release date: | 2016-06-29 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structure of the murine cd44 hyaluronan binding domain complex with a small molecule To Be Published
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5BYA
| Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PCP)2-IP4 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Wang, H, Shears, S.B. | Deposit date: | 2015-06-10 | Release date: | 2015-07-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Synthetic tools for studying the chemical biology of InsP8. Chem.Commun.(Camb.), 51, 2015
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5BYK
| Schistosoma mansoni (Blood Fluke) Sulfotransferase/S-oxamniquine Complex | Descriptor: | ADENOSINE-3'-5'-DIPHOSPHATE, SODIUM ION, Sulfotransferase, ... | Authors: | Taylor, A.B, Cao, X, Holloway, S.P, Hart, P.J. | Deposit date: | 2015-06-10 | Release date: | 2015-09-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Structural and Functional Characterization of the Enantiomers of the Antischistosomal Drug Oxamniquine. Plos Negl Trop Dis, 9, 2015
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