6OXP
 
 | | HIV-1 Protease NL4-3 WT in Complex with UMass3 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXS
 | | HIV-1 Protease NL4-3 WT in Complex with LR-76 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6WR1
 | | Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone | | Descriptor: | Abiraterone, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | | Deposit date: | 2020-04-29 | | Release date: | 2021-05-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
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5L8M
 | | Wild-type PAS-GAF fragment from Deinococcus radiodurans Bphp collected at LCLS | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, ACETATE ION, Bacteriophytochrome | | Authors: | Claesson, E, Takala, H, Edlund, P, Henry, L, Dods, R, Schmidt, M, Westenhoff, S. | | Deposit date: | 2016-06-08 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The room temperature crystal structure of a bacterial phytochrome determined by serial femtosecond crystallography.
Sci Rep, 6, 2016
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6O5Y
 | | Structure of Human Cytochrome P450 1A1 with 5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, Cytochrome P450 1A1, NITRATE ION, ... | | Authors: | Bart, A.G, Scott, E.E. | | Deposit date: | 2019-03-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Human Cytochrome P450 1A1 Adapts Active Site for Atypical Nonplanar Substrate.
Drug Metab.Dispos., 48, 2020
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6WR0
 | | Human steroidogenic cytochrome P450 17A1 with 3-keto-delta4-abiraterone analog | | Descriptor: | (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | | Deposit date: | 2020-04-29 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
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6U8J
 | | Crystal structure of 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase/phospho-2-dehydro-3-deoxyheptonate aldolase (Aro3) from Candida auris | | Descriptor: | Phospho-2-dehydro-3-deoxyheptonate aldolase, UNKNOWN ATOM OR ION | | Authors: | Michalska, K, Evdokimova, E, Semper, C, Di Leo, R, Stogios, P.J, Savchenko, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-09-05 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.492 Å) | | Cite: | Crystal structure of 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase/phospho-2-dehydro-3-deoxyheptonate aldolase (Aro3) from
Candida auris
To Be Published
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5IFS
 | | Quantitative interaction mapping reveals an extended ubiquitin regulatory domain in ASPL that disrupts functional p97 hexamers and induces cell death | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Roske, Y, Arumughan, A, Heinemann, U, Wanker, E. | | Deposit date: | 2016-02-26 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Quantitative interaction mapping reveals an extended UBX domain in ASPL that disrupts functional p97 hexamers.
Nat Commun, 7, 2016
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6U08
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6OJR
 | | Crystal structure of Sphingomonas paucimobilis TMY1009 apo-LsdA | | Descriptor: | GLYCEROL, Lignostilbene-alpha,beta-dioxygenase isozyme I, MAGNESIUM ION | | Authors: | Kuatsjah, E, Verstraete, M.M, Kobylarz, M.J, Liu, A.K.N, Murphy, M.E.P, Eltis, L.D. | | Deposit date: | 2019-04-12 | | Release date: | 2019-07-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of functionally important residues and structural features in a bacterial lignostilbene dioxygenase.
J.Biol.Chem., 294, 2019
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6WW0
 | | Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog | | Descriptor: | (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Petrunak, E.M, Bart, A.G, Scott, E.E. | | Deposit date: | 2020-05-07 | | Release date: | 2021-05-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Human cytochrome P450 17A1 structures with metabolites of prostate cancer drug abiraterone reveal substrate-binding plasticity and a second binding site.
J.Biol.Chem., 299, 2023
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6OCR
 | | Crystal structure of human KCTD16 T1 domain | | Descriptor: | BTB/POZ domain-containing protein KCTD16 | | Authors: | Zuo, H, Glaaser, I, Zhao, Y, Kurinov, I, Mosyak, L, Wang, H, Liu, J, Park, J, Frangaj, A, Sturchler, E, Zhou, M, McDonald, P, Geng, Y, Slesinger, P.A, Fan, Q.R. | | Deposit date: | 2019-03-25 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structural basis for auxiliary subunit KCTD16 regulation of the GABABreceptor.
Proc.Natl.Acad.Sci.USA, 116, 2019
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8DNR
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7NEU
 | | Inhibitor Complex with Thrombin Activatable Fibrinolysis Inhibitor (TAFIa) | | Descriptor: | (1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brown, D.G, Schaffner, A.P, Vuillard, L.M, Gloanec, P, Raimbauld, E. | | Deposit date: | 2021-02-04 | | Release date: | 2021-04-07 | | Last modified: | 2021-04-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Phosphinanes and Azaphosphinanes as Potent and Selective Inhibitors of Activated Thrombin-Activatable Fibrinolysis Inhibitor (TAFIa).
J.Med.Chem., 64, 2021
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7A18
 | | 50S Deinococcus radiodurans ribosome bounded with mycinamicin IV | | Descriptor: | 50S ribosomal protein L13, 50S ribosomal protein L14, 50S ribosomal protein L15, ... | | Authors: | Breiner, E, Eyal, Z, Matzov, D, Halfon, Y, Cimicata, G, Rozenberg, H, Zimmerman, E, Bashan, A, Yonath, A. | | Deposit date: | 2020-08-12 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Ribosome-binding and anti-microbial studies of the mycinamicins, 16-membered macrolide antibiotics from Micromonospora griseorubida.
Nucleic Acids Res., 49, 2021
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8DO4
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6M7X
 | | Structure of human CYP11B1 in complex with fadrozole | | Descriptor: | 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile, Cytochrome P450 11B1, mitochondrial, ... | | Authors: | Scott, E.E, Brixius-Anderko, S. | | Deposit date: | 2018-08-21 | | Release date: | 2018-11-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.095 Å) | | Cite: | Structure of human cortisol-producing cytochrome P450 11B1 bound to the breast cancer drug fadrozole provides insights for drug design.
J. Biol. Chem., 294, 2019
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5IDR
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4XA9
 | | Crystal structure of the complex between the N-terminal domain of RavJ and LegL1 from Legionella pneumophila str. Philadelphia | | Descriptor: | Gala protein type 1, 3 or 4, Uncharacterized protein | | Authors: | Stogios, P.J, Cuff, M.E, Nocek, B, Evdokimova, E, Di Leo, R, Yim, V, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-12-13 | | Release date: | 2015-01-28 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Diverse mechanisms of metaeffector activity in an intracellular bacterial pathogen, Legionella pneumophila.
Mol. Syst. Biol., 12, 2016
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8DRI
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6MAM
 | | Cleaved Ebola GP in complex with a broadly neutralizing human antibody, ADI-15946 | | Descriptor: | ADI-15946 Fab Heavy Chain, ADI-15946 Fab Light Chain, Envelope glycoprotein, ... | | Authors: | West, B.R, Moyer, C.L, Fusco, M.L, Saphire, E.O. | | Deposit date: | 2018-08-28 | | Release date: | 2019-03-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Structural basis of broad ebolavirus neutralization by a human survivor antibody.
Nat. Struct. Mol. Biol., 26, 2019
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8DZD
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8G63
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8G83
 | | Structure of NAD+ consuming protein Acinetobacter baumannii TIR domain | | Descriptor: | NAD(+) hydrolase AbTIR | | Authors: | Klontz, E.H, Wang, Y, Glendening, G, Carr, J, Tsibouris, T, Buddula, S, Nallar, S, Soares, A, Snyder, G.A. | | Deposit date: | 2023-02-17 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | The structure of NAD + consuming protein Acinetobacter baumannii TIR domain shows unique kinetics and conformations.
J.Biol.Chem., 299, 2023
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6OFF
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