5O4W
 
 | | Protein structure determination by electron diffraction using a single three-dimensional nanocrystal | | Descriptor: | Lysozyme C | | Authors: | Clabbers, M.T.B, van Genderen, E, Wan, W, Wiegers, E.L, Gruene, T, Abrahams, J.P. | | Deposit date: | 2017-05-31 | | Release date: | 2017-08-23 | | Last modified: | 2024-01-17 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.11 Å) | | Cite: | Protein structure determination by electron diffraction using a single three-dimensional nanocrystal.
Acta Crystallogr D Struct Biol, 73, 2017
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1A3B
 | | COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG1 | | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), Hirudin, ... | | Authors: | Skordalakes, E, Elgendy, S, Dodson, G, Goodwin, C.A, Green, D, Scully, M.F, Freyssinet, J.H, Kakkar, V.V, Deadman, J. | | Deposit date: | 1998-01-20 | | Release date: | 1998-06-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bifunctional peptide boronate inhibitors of thrombin: crystallographic analysis of inhibition enhanced by linkage to an exosite 1 binding peptide.
Biochemistry, 37, 1998
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3NMP
 | | Crystal structure of the abscisic receptor PYL2 mutant A93F in complex with pyrabactin | | Descriptor: | 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide, Abscisic acid receptor PYL2 | | Authors: | Zhou, X.E, Melcher, K, Ng, L.-M, Soon, F.-F, Xu, Y, Suino-Powell, K.M, Kovach, A, Li, J, Yong, E.-L, Xu, H.E. | | Deposit date: | 2010-06-22 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Identification and mechanism of ABA receptor antagonism.
Nat.Struct.Mol.Biol., 17, 2010
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6OXR
 | | HIV-1 Protease NL4-3 WT in Complex with LR-82 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-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 (2.035 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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6OXU
 | | HIV-1 Protease NL4-3 WT in Complex with LR-99 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]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 (1.861 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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6OY2
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-25 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}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 (1.99 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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6OYB
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6OYE
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8QO2
 | | Conserved Structures and Dynamics in 5-Proximal Regions of Betacoronavirus RNA Genomes | | Descriptor: | OC43-CoV-SL5 | | Authors: | Moura, T.R, Purta, E, Bernat, A, Baulin, E, Mukherjee, S, Bujnicki, J.M. | | Deposit date: | 2023-09-27 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (7.1 Å) | | Cite: | Conserved structures and dynamics in 5'-proximal regions of Betacoronavirus RNA genomes.
Nucleic Acids Res., 52, 2024
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3NCC
 | | A human Prolactin receptor antagonist in complex with the mutant extracellular domain H188A of the human prolactin receptor | | Descriptor: | CARBONATE ION, CHLORIDE ION, Prolactin, ... | | Authors: | Kulkarni, M.V, Tettamanzi, M.C, Murphy, J.W, Keeler, C, Myszka, D.G, Chayen, N.E, Lolis, E.J, Hodsdon, M.E. | | Deposit date: | 2010-06-04 | | Release date: | 2010-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Two Independent Histidines, One in Human Prolactin and One in Its Receptor, Are Critical for pH-dependent Receptor Recognition and Activation.
J.Biol.Chem., 285, 2010
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5NVK
 | | Crystal structure of the human 4EHP-GIGYF1 complex | | Descriptor: | Eukaryotic translation initiation factor 4E type 2, GRB10-interacting GYF protein 1 | | Authors: | Peter, D, Valkov, E. | | Deposit date: | 2017-05-04 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | GIGYF1/2 proteins use auxiliary sequences to selectively bind to 4EHP and repress target mRNA expression.
Genes Dev., 31, 2017
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198L
 | | THERMODYNAMIC AND STRUCTURAL COMPENSATION IN "SIZE-SWITCH" CORE-REPACKING VARIANTS OF T4 LYSOZYME | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, LYSOZYME | | Authors: | Baldwin, E, Xu, J, Hajiseyedjavadi, O, Matthews, B.W. | | Deposit date: | 1995-11-06 | | Release date: | 1996-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Thermodynamic and structural compensation in "size-switch" core repacking variants of bacteriophage T4 lysozyme.
J.Mol.Biol., 259, 1996
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6OE8
 | | The crystal structure of hyper-thermostable AgUricase mutant K12C/E286C | | Descriptor: | MALONATE ION, TETRAETHYLENE GLYCOL, TRIETHYLENE GLYCOL, ... | | Authors: | Shi, Y, Wang, T, Zhou, X.E, Liu, Q, Jiang, Y, Xu, H.E. | | Deposit date: | 2019-03-27 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure-based design of a hyperthermostable AgUricase for hyperuricemia and gout therapy.
Acta Pharmacol.Sin., 40, 2019
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6OF9
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8OTV
 | | Crystal structure of NUDT14 complexed with novel compound | | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Balikci, E, Feyerherm, C, Bradshaw, W, Seupel, R, Brennan, P.E, Bountra, C, von Delft, F, Huber, K, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-04-21 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 67, 2024
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6WDU
 | | The external aldimine form of the Salmonella thypi wild-type tryptophan synthase in open conformation showing multiple side chain conformations for the residue beta Q114 and sodium ion at the metal coordination site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. | | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Hilario, E, Fan, L, Dunn, M.F, Mueller, L.J. | | Deposit date: | 2020-04-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The external aldimine form of the Salmonella thypi wild-type tryptophan synthase in open conformation showing multiple side chain conformations for the residue beta Q114 and sodium ion at the metal coordination site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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6X0C
 | | Tryptophan Synthase mutant beta-Q114A in complex with Cesium ion at the metal coordination site and aminoacrylate and benzimidazole at the enzyme beta site | | Descriptor: | 1,2-ETHANEDIOL, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BENZIMIDAZOLE, ... | | Authors: | Hilario, E, Dunn, M.F, Mueller, L.J, Fan, L. | | Deposit date: | 2020-05-15 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | External aldimine form of Tryptophan Synthase mutant beta-Q114A in complex with Cesium ion at the metal coordination site and benzimidazole at the enzyme beta site.
To be Published
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6NJH
 | | Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-48 | | Descriptor: | 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Fox III, D, Fairman, J.W, Gurney, M.E. | | Deposit date: | 2019-01-03 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019
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3NMD
 | | Crystal structure of the leucine zipper domain of cGMP dependent protein kinase I beta | | Descriptor: | GLYCEROL, HEXANE-1,6-DIOL, cGMP Dependent PRotein Kinase | | Authors: | Kim, C, Casteel, D.E, Smith-Nguyen, E.V, Sankaran, B, Berkeley Structural Genomics Center (BSGC) | | Deposit date: | 2010-06-22 | | Release date: | 2010-09-08 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.272 Å) | | Cite: | A crystal structure of the cyclic GMP-dependent protein kinase I{beta} dimerization/docking domain reveals molecular details of isoform-specific anchoring.
J.Biol.Chem., 285, 2010
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3NMT
 | | Crystal structure of pyrabactin bound abscisic acid receptor PYL2 mutant A93F in complex with type 2C protein phosphatase HAB1 | | Descriptor: | 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide, Abscisic acid receptor PYL2, MAGNESIUM ION, ... | | Authors: | Zhou, X.E, Melcher, K, Ng, L.-M, Soon, F.-F, Xu, Y, Suino-Powell, K.M, Kovach, A, Li, J, Yong, E.-L, Xu, H.E. | | Deposit date: | 2010-06-22 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Identification and mechanism of ABA receptor antagonism.
Nat.Struct.Mol.Biol., 17, 2010
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1A45
 | | GAMMAF CRYSTALLIN FROM BOVINE LENS | | Descriptor: | GAMMAF CRYSTALLIN | | Authors: | Norledge, B.V, Hay, R, Bateman, O.A, Slingsby, C, White, H.E, Moss, D.S, Lindley, P.F, Driessen, H.P.C. | | Deposit date: | 1998-02-10 | | Release date: | 1998-06-17 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Towards a molecular understanding of phase separation in the lens: a comparison of the X-ray structures of two high Tc gamma-crystallins, gammaE and gammaF, with two low Tc gamma-crystallins, gammaB and gammaD.
Exp.Eye Res., 65, 1997
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8X7R
 | | C05-03-bound E46K alpha-synuclein fibrils | | Descriptor: | 2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol, Alpha-synuclein | | Authors: | Liu, K.E, Tao, Y.Q, Li, D, Liu, C. | | Deposit date: | 2023-11-24 | | Release date: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Binding adaptability of chemical ligands to polymorphic alpha-synuclein amyloid fibrils.
Proc.Natl.Acad.Sci.USA, 121, 2024
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7SVJ
 | | Bile Salt Hydrolase from Lactobacillus ingluviei | | Descriptor: | CALCIUM ION, Choloylglycine hydrolase, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Walker, M.E, Patel, S, Redinbo, M.R. | | Deposit date: | 2021-11-19 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Bile salt hydrolases shape the bile acid landscape and restrict Clostridioides difficile growth in the murine gut.
Nat Microbiol, 8, 2023
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7SVI
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7SVG
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